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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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/sli-260-84803164/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/sli-260-84803164/inputs/seq.fa: 1 curr_seq: _CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CACUCGCCUCCCGCGCGCCCUCUGCACUCCAGCUCGGCAAACCCCCUGCGUCAGGCCACUUUCUACCGGAGAAGGGAGGGCGACGGCGGCGGCCUCCUCCGCGGGAAUUUUCCCGAACAAACCCUUAGAAGAGCGACAGAGAUCUUGGACAAGAGACCUGAGAUUCCAGAUCUCAGGAGGAGAUGGUGAAUUGAAAAAAGAGAAAGGUC 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 209 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: 1050 n_atoms_counter: 1050 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.((((.((..((((.((((.((.((.((((..(((((((((...((((...))))......)))))).)))...)))).)))).))))))))((((((((.(((((....)))))..((((.(((..(........)..))).)))).....(((((((((....))))))))).)))))))).)).)))).................._ nucl1: 47, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 46, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 45, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 44, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 40, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 40, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 39, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 38, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 37, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 36, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 35, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 34, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 33, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 32, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 32, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 29, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 28, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 27, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 26, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 24, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 23, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 21, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 20, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 18, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 17, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 16, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 15, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 13, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 12, chain1: 0, <---> nucl2: 89, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 89 nucl1: 11, chain1: 0, <---> nucl2: 90, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 90 nucl1: 10, chain1: 0, <---> nucl2: 91, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 91 nucl1: 105, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 104, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 103, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 102, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 101, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 127, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 124, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 123, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 122, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 120, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 119, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 118, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 117, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 160, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 160, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 159, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 159, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 158, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 158, chainIndex_2: 0, nuclIndex_2: 167 nucl1: 157, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 157, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 156, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 156, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 155, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 155, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 154, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 154, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 153, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 153, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 152, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 152, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 99, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 98, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 97, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 96, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 95, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 94, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 93, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 92, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 7, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 6, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 4, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 3, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 2, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 1, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 190 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 209.000000 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: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 7705.242653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7705.242653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.456840 (E_RNA) where: Base-Base interactions energy: -46.999 where: short stacking energy: -46.999 Base-Backbone interact. energy: -0.000 local terms energy: -813.457967 where: bonds (distance) C4'-P energy: -203.060 bonds (distance) P-C4' energy: -187.877 flat angles C4'-P-C4' energy: -153.453 flat angles P-C4'-P energy: -175.534 tors. eta vs tors. theta energy: -93.534 Dist. restrs. and SS energy: 8565.699 (S_DIST_RNA) chem. 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: -1224.904612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.904612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.051554 (E_RNA) where: Base-Base interactions energy: -860.059 where: short stacking energy: -407.982 Base-Backbone interact. energy: -1.200 local terms energy: -558.792659 where: bonds (distance) C4'-P energy: -129.922 bonds (distance) P-C4' energy: -135.258 flat angles C4'-P-C4' energy: -138.030 flat angles P-C4'-P energy: -65.891 tors. eta vs tors. theta energy: -89.692 Dist. restrs. and SS energy: 195.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -1307.428754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.428754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.841045 (E_RNA) where: Base-Base interactions energy: -904.661 where: short stacking energy: -412.814 Base-Backbone interact. energy: -1.065 local terms energy: -518.114852 where: bonds (distance) C4'-P energy: -127.079 bonds (distance) P-C4' energy: -134.972 flat angles C4'-P-C4' energy: -97.095 flat angles P-C4'-P energy: -61.729 tors. eta vs tors. theta energy: -97.240 Dist. restrs. and SS energy: 116.412 (S_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: -1279.260900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.260900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.304162 (E_RNA) where: Base-Base interactions energy: -895.611 where: short stacking energy: -367.857 Base-Backbone interact. energy: 3.680 local terms energy: -477.372626 where: bonds (distance) C4'-P energy: -96.314 bonds (distance) P-C4' energy: -118.641 flat angles C4'-P-C4' energy: -102.500 flat angles P-C4'-P energy: -68.202 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 90.043 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1133.371897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.371897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.546344 (E_RNA) where: Base-Base interactions energy: -763.973 where: short stacking energy: -324.778 Base-Backbone interact. energy: -1.428 local terms energy: -495.144899 where: bonds (distance) C4'-P energy: -125.139 bonds (distance) P-C4' energy: -131.646 flat angles C4'-P-C4' energy: -117.090 flat angles P-C4'-P energy: -45.546 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: 127.174 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -969.172494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.172494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.822734 (E_RNA) where: Base-Base interactions energy: -637.112 where: short stacking energy: -269.331 Base-Backbone interact. energy: -0.445 local terms energy: -443.265143 where: bonds (distance) C4'-P energy: -110.998 bonds (distance) P-C4' energy: -122.800 flat angles C4'-P-C4' energy: -94.152 flat angles P-C4'-P energy: -54.357 tors. eta vs tors. theta energy: -60.957 Dist. restrs. and SS energy: 111.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -947.574825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.574825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.167843 (E_RNA) where: Base-Base interactions energy: -679.127 where: short stacking energy: -289.449 Base-Backbone interact. energy: -1.868 local terms energy: -415.173413 where: bonds (distance) C4'-P energy: -103.520 bonds (distance) P-C4' energy: -120.017 flat angles C4'-P-C4' energy: -98.843 flat angles P-C4'-P energy: -47.103 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 148.593 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -962.228989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.228989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.446048 (E_RNA) where: Base-Base interactions energy: -626.064 where: short stacking energy: -275.957 Base-Backbone interact. energy: -1.994 local terms energy: -436.388330 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -109.539 flat angles C4'-P-C4' energy: -102.501 flat angles P-C4'-P energy: -48.141 tors. eta vs tors. theta energy: -69.275 Dist. restrs. and SS energy: 102.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -947.856693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.856693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.294663 (E_RNA) where: Base-Base interactions energy: -602.378 where: short stacking energy: -295.933 Base-Backbone interact. energy: -1.741 local terms energy: -426.175698 where: bonds (distance) C4'-P energy: -110.824 bonds (distance) P-C4' energy: -105.422 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 82.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1006.070227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.070227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.319638 (E_RNA) where: Base-Base interactions energy: -668.721 where: short stacking energy: -271.990 Base-Backbone interact. energy: 0.887 local terms energy: -388.484890 where: bonds (distance) C4'-P energy: -100.931 bonds (distance) P-C4' energy: -91.409 flat angles C4'-P-C4' energy: -94.138 flat angles P-C4'-P energy: -38.230 tors. eta vs tors. theta energy: -63.776 Dist. restrs. and SS energy: 50.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -931.347676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.347676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.247153 (E_RNA) where: Base-Base interactions energy: -615.340 where: short stacking energy: -273.678 Base-Backbone interact. energy: -3.961 local terms energy: -381.946927 where: bonds (distance) C4'-P energy: -90.223 bonds (distance) P-C4' energy: -117.197 flat angles C4'-P-C4' energy: -82.197 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 69.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1604.763047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.763047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.326093 (E_RNA) where: Base-Base interactions energy: -1077.727 where: short stacking energy: -432.956 Base-Backbone interact. energy: 0.165 local terms energy: -560.763814 where: bonds (distance) C4'-P energy: -131.167 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -130.777 flat angles P-C4'-P energy: -61.794 tors. eta vs tors. theta energy: -101.488 Dist. restrs. and SS energy: 33.563 (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: 3 Temperature: 0.950000 Total energy: -1478.646489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.646489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.794189 (E_RNA) where: Base-Base interactions energy: -997.592 where: short stacking energy: -449.194 Base-Backbone interact. energy: 0.823 local terms energy: -539.025350 where: bonds (distance) C4'-P energy: -120.223 bonds (distance) P-C4' energy: -127.285 flat angles C4'-P-C4' energy: -108.383 flat angles P-C4'-P energy: -80.624 tors. eta vs tors. theta energy: -102.510 Dist. restrs. and SS energy: 57.148 (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: 3 Temperature: 1.000000 Total energy: -1576.027723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.027723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.854902 (E_RNA) where: Base-Base interactions energy: -1075.876 where: short stacking energy: -469.944 Base-Backbone interact. energy: -1.472 local terms energy: -531.506873 where: bonds (distance) C4'-P energy: -106.046 bonds (distance) P-C4' energy: -106.952 flat angles C4'-P-C4' energy: -117.486 flat angles P-C4'-P energy: -75.796 tors. eta vs tors. theta energy: -125.227 Dist. restrs. and SS energy: 32.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1417.566251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.566251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.592566 (E_RNA) where: Base-Base interactions energy: -918.967 where: short stacking energy: -397.092 Base-Backbone interact. energy: -1.577 local terms energy: -554.048057 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -135.556 flat angles C4'-P-C4' energy: -125.089 flat angles P-C4'-P energy: -76.781 tors. eta vs tors. theta energy: -89.934 Dist. restrs. and SS energy: 57.026 (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: 3 Temperature: 1.100000 Total energy: -1235.976228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.976228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.097578 (E_RNA) where: Base-Base interactions energy: -813.383 where: short stacking energy: -356.244 Base-Backbone interact. energy: -1.085 local terms energy: -471.629763 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -127.831 flat angles C4'-P-C4' energy: -120.828 flat angles P-C4'-P energy: -50.853 tors. eta vs tors. theta energy: -71.950 Dist. restrs. and SS energy: 50.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1339.619698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.619698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.719353 (E_RNA) where: Base-Base interactions energy: -885.138 where: short stacking energy: -386.531 Base-Backbone interact. energy: -2.050 local terms energy: -501.531339 where: bonds (distance) C4'-P energy: -109.098 bonds (distance) P-C4' energy: -98.563 flat angles C4'-P-C4' energy: -122.088 flat angles P-C4'-P energy: -72.721 tors. eta vs tors. theta energy: -99.061 Dist. restrs. and SS energy: 49.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1229.550599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.550599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.709953 (E_RNA) where: Base-Base interactions energy: -842.311 where: short stacking energy: -397.768 Base-Backbone interact. energy: 1.374 local terms energy: -456.773089 where: bonds (distance) C4'-P energy: -101.987 bonds (distance) P-C4' energy: -105.139 flat angles C4'-P-C4' energy: -96.567 flat angles P-C4'-P energy: -60.358 tors. eta vs tors. theta energy: -92.722 Dist. restrs. and SS energy: 68.159 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1248.385774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.385774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.947204 (E_RNA) where: Base-Base interactions energy: -883.912 where: short stacking energy: -345.818 Base-Backbone interact. energy: -1.100 local terms energy: -412.935677 where: bonds (distance) C4'-P energy: -101.765 bonds (distance) P-C4' energy: -114.863 flat angles C4'-P-C4' energy: -89.710 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -68.170 Dist. restrs. and SS energy: 49.561 (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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1138.588794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.588794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.609201 (E_RNA) where: Base-Base interactions energy: -765.078 where: short stacking energy: -309.538 Base-Backbone interact. energy: -0.972 local terms energy: -423.559305 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -102.709 flat angles C4'-P-C4' energy: -85.332 flat angles P-C4'-P energy: -61.196 tors. eta vs tors. theta energy: -64.671 Dist. restrs. and SS energy: 51.020 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1115.117197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.117197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.297217 (E_RNA) where: Base-Base interactions energy: -793.643 where: short stacking energy: -296.592 Base-Backbone interact. energy: -2.097 local terms energy: -351.557032 where: bonds (distance) C4'-P energy: -88.733 bonds (distance) P-C4' energy: -107.773 flat angles C4'-P-C4' energy: -88.377 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -55.970 Dist. restrs. and SS energy: 32.180 (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: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1648.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.247418 (E_RNA) where: Base-Base interactions energy: -1084.199 where: short stacking energy: -438.966 Base-Backbone interact. energy: -0.555 local terms energy: -590.493804 where: bonds (distance) C4'-P energy: -133.875 bonds (distance) P-C4' energy: -129.951 flat angles C4'-P-C4' energy: -134.857 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -117.250 Dist. restrs. and SS energy: 26.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1635.127501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.127501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.346478 (E_RNA) where: Base-Base interactions energy: -1099.560 where: short stacking energy: -434.143 Base-Backbone interact. energy: 1.359 local terms energy: -572.145371 where: bonds (distance) C4'-P energy: -121.978 bonds (distance) P-C4' energy: -136.838 flat angles C4'-P-C4' energy: -117.848 flat angles P-C4'-P energy: -82.110 tors. eta vs tors. theta energy: -113.371 Dist. restrs. and SS energy: 35.219 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1680.946879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.946879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.416383 (E_RNA) where: Base-Base interactions energy: -1126.327 where: short stacking energy: -471.575 Base-Backbone interact. energy: -1.153 local terms energy: -575.936102 where: bonds (distance) C4'-P energy: -119.935 bonds (distance) P-C4' energy: -129.562 flat angles C4'-P-C4' energy: -125.489 flat angles P-C4'-P energy: -75.575 tors. eta vs tors. theta energy: -125.375 Dist. restrs. and SS energy: 22.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1482.301168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.301168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.563571 (E_RNA) where: Base-Base interactions energy: -987.832 where: short stacking energy: -409.624 Base-Backbone interact. energy: -0.661 local terms energy: -538.070715 where: bonds (distance) C4'-P energy: -116.719 bonds (distance) P-C4' energy: -120.949 flat angles C4'-P-C4' energy: -108.832 flat angles P-C4'-P energy: -85.724 tors. eta vs tors. theta energy: -105.846 Dist. restrs. and SS energy: 44.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1470.149096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.149096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.304251 (E_RNA) where: Base-Base interactions energy: -974.606 where: short stacking energy: -395.166 Base-Backbone interact. energy: -2.893 local terms energy: -517.805429 where: bonds (distance) C4'-P energy: -119.872 bonds (distance) P-C4' energy: -111.081 flat angles C4'-P-C4' energy: -122.457 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -91.015 Dist. restrs. and SS energy: 25.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1274.908105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.908105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1323.046668 (E_RNA) where: Base-Base interactions energy: -835.034 where: short stacking energy: -345.495 Base-Backbone interact. energy: 0.496 local terms energy: -488.509430 where: bonds (distance) C4'-P energy: -114.697 bonds (distance) P-C4' energy: -113.754 flat angles C4'-P-C4' energy: -107.146 flat angles P-C4'-P energy: -72.959 tors. eta vs tors. theta energy: -79.953 Dist. restrs. and SS energy: 48.139 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1473.996833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.996833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.453669 (E_RNA) where: Base-Base interactions energy: -998.018 where: short stacking energy: -413.989 Base-Backbone interact. energy: -2.140 local terms energy: -500.295803 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -117.552 flat angles C4'-P-C4' energy: -118.601 flat angles P-C4'-P energy: -51.697 tors. eta vs tors. theta energy: -97.667 Dist. restrs. and SS energy: 26.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1309.477288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.477288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.394262 (E_RNA) where: Base-Base interactions energy: -870.650 where: short stacking energy: -340.350 Base-Backbone interact. energy: -0.150 local terms energy: -480.594177 where: bonds (distance) C4'-P energy: -116.833 bonds (distance) P-C4' energy: -126.306 flat angles C4'-P-C4' energy: -92.099 flat angles P-C4'-P energy: -55.267 tors. eta vs tors. theta energy: -90.089 Dist. restrs. and SS energy: 41.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1240.162169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.162169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.026028 (E_RNA) where: Base-Base interactions energy: -842.438 where: short stacking energy: -351.916 Base-Backbone interact. energy: -0.270 local terms energy: -450.318471 where: bonds (distance) C4'-P energy: -123.751 bonds (distance) P-C4' energy: -107.835 flat angles C4'-P-C4' energy: -93.187 flat angles P-C4'-P energy: -54.983 tors. eta vs tors. theta energy: -70.563 Dist. restrs. and SS energy: 52.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1250.119375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.119375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.397243 (E_RNA) where: Base-Base interactions energy: -833.403 where: short stacking energy: -360.375 Base-Backbone interact. energy: 2.392 local terms energy: -452.386629 where: bonds (distance) C4'-P energy: -108.132 bonds (distance) P-C4' energy: -113.364 flat angles C4'-P-C4' energy: -97.573 flat angles P-C4'-P energy: -46.933 tors. eta vs tors. theta energy: -86.384 Dist. restrs. and SS energy: 33.278 (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: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1748.821907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.821907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.068570 (E_RNA) where: Base-Base interactions energy: -1177.586 where: short stacking energy: -479.258 Base-Backbone interact. energy: -3.053 local terms energy: -587.428868 where: bonds (distance) C4'-P energy: -125.562 bonds (distance) P-C4' energy: -123.897 flat angles C4'-P-C4' energy: -123.546 flat angles P-C4'-P energy: -94.707 tors. eta vs tors. theta energy: -119.716 Dist. restrs. and SS energy: 19.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1676.938005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.938005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.849747 (E_RNA) where: Base-Base interactions energy: -1151.622 where: short stacking energy: -468.337 Base-Backbone interact. energy: -3.100 local terms energy: -554.128591 where: bonds (distance) C4'-P energy: -117.011 bonds (distance) P-C4' energy: -126.395 flat angles C4'-P-C4' energy: -128.977 flat angles P-C4'-P energy: -75.230 tors. eta vs tors. theta energy: -106.515 Dist. restrs. and SS energy: 31.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1725.988122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.988122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.798283 (E_RNA) where: Base-Base interactions energy: -1136.392 where: short stacking energy: -504.168 Base-Backbone interact. energy: -0.835 local terms energy: -614.571796 where: bonds (distance) C4'-P energy: -128.397 bonds (distance) P-C4' energy: -137.512 flat angles C4'-P-C4' energy: -127.131 flat angles P-C4'-P energy: -84.911 tors. eta vs tors. theta energy: -136.622 Dist. restrs. and SS energy: 25.810 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1643.647021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.647021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.705934 (E_RNA) where: Base-Base interactions energy: -1131.785 where: short stacking energy: -484.484 Base-Backbone interact. energy: -2.418 local terms energy: -534.502843 where: bonds (distance) C4'-P energy: -112.256 bonds (distance) P-C4' energy: -115.698 flat angles C4'-P-C4' energy: -122.006 flat angles P-C4'-P energy: -60.934 tors. eta vs tors. theta energy: -123.608 Dist. restrs. and SS energy: 25.059 (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: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1474.028680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.028680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.009236 (E_RNA) where: Base-Base interactions energy: -1013.929 where: short stacking energy: -437.175 Base-Backbone interact. energy: -3.008 local terms energy: -496.072286 where: bonds (distance) C4'-P energy: -107.297 bonds (distance) P-C4' energy: -117.415 flat angles C4'-P-C4' energy: -105.649 flat angles P-C4'-P energy: -64.593 tors. eta vs tors. theta energy: -101.118 Dist. restrs. and SS energy: 38.981 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1611.863109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.863109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.423879 (E_RNA) where: Base-Base interactions energy: -1127.827 where: short stacking energy: -486.679 Base-Backbone interact. energy: 1.027 local terms energy: -512.624485 where: bonds (distance) C4'-P energy: -99.716 bonds (distance) P-C4' energy: -107.816 flat angles C4'-P-C4' energy: -108.630 flat angles P-C4'-P energy: -64.061 tors. eta vs tors. theta energy: -132.402 Dist. restrs. and SS energy: 27.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1278.846280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.846280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.854346 (E_RNA) where: Base-Base interactions energy: -842.527 where: short stacking energy: -364.417 Base-Backbone interact. energy: 0.961 local terms energy: -485.288307 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -102.542 flat angles C4'-P-C4' energy: -127.375 flat angles P-C4'-P energy: -59.768 tors. eta vs tors. theta energy: -88.817 Dist. restrs. and SS energy: 48.008 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1358.582839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.582839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.857665 (E_RNA) where: Base-Base interactions energy: -938.214 where: short stacking energy: -404.460 Base-Backbone interact. energy: 1.991 local terms energy: -464.634894 where: bonds (distance) C4'-P energy: -99.950 bonds (distance) P-C4' energy: -105.778 flat angles C4'-P-C4' energy: -107.496 flat angles P-C4'-P energy: -50.657 tors. eta vs tors. theta energy: -100.754 Dist. restrs. and SS energy: 42.275 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1331.542418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.542418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.840222 (E_RNA) where: Base-Base interactions energy: -920.320 where: short stacking energy: -386.933 Base-Backbone interact. energy: -1.372 local terms energy: -454.147855 where: bonds (distance) C4'-P energy: -97.725 bonds (distance) P-C4' energy: -102.983 flat angles C4'-P-C4' energy: -100.121 flat angles P-C4'-P energy: -63.209 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 44.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1355.861225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.861225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.616229 (E_RNA) where: Base-Base interactions energy: -935.186 where: short stacking energy: -367.640 Base-Backbone interact. energy: 0.622 local terms energy: -452.051956 where: bonds (distance) C4'-P energy: -105.505 bonds (distance) P-C4' energy: -113.713 flat angles C4'-P-C4' energy: -83.952 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -86.217 Dist. restrs. and SS energy: 30.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1797.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.336646 (E_RNA) where: Base-Base interactions energy: -1205.991 where: short stacking energy: -484.162 Base-Backbone interact. energy: -1.999 local terms energy: -604.346872 where: bonds (distance) C4'-P energy: -132.442 bonds (distance) P-C4' energy: -137.236 flat angles C4'-P-C4' energy: -127.195 flat angles P-C4'-P energy: -88.426 tors. eta vs tors. theta energy: -119.048 Dist. restrs. and SS energy: 14.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1752.629857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.629857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.498485 (E_RNA) where: Base-Base interactions energy: -1204.435 where: short stacking energy: -526.920 Base-Backbone interact. energy: -0.962 local terms energy: -582.102069 where: bonds (distance) C4'-P energy: -134.869 bonds (distance) P-C4' energy: -103.114 flat angles C4'-P-C4' energy: -146.719 flat angles P-C4'-P energy: -78.426 tors. eta vs tors. theta energy: -118.974 Dist. restrs. and SS energy: 34.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1783.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.789598 (E_RNA) where: Base-Base interactions energy: -1227.866 where: short stacking energy: -513.879 Base-Backbone interact. energy: -1.420 local terms energy: -578.503877 where: bonds (distance) C4'-P energy: -110.904 bonds (distance) P-C4' energy: -125.615 flat angles C4'-P-C4' energy: -120.144 flat angles P-C4'-P energy: -82.224 tors. eta vs tors. theta energy: -139.617 Dist. restrs. and SS energy: 24.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1645.806330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.806330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.416243 (E_RNA) where: Base-Base interactions energy: -1130.968 where: short stacking energy: -473.907 Base-Backbone interact. energy: -0.020 local terms energy: -531.427936 where: bonds (distance) C4'-P energy: -102.893 bonds (distance) P-C4' energy: -112.033 flat angles C4'-P-C4' energy: -127.740 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -119.566 Dist. restrs. and SS energy: 16.610 (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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1784.628392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.628392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.112307 (E_RNA) where: Base-Base interactions energy: -1229.106 where: short stacking energy: -517.626 Base-Backbone interact. energy: -1.510 local terms energy: -572.496806 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -122.028 flat angles C4'-P-C4' energy: -124.436 flat angles P-C4'-P energy: -66.208 tors. eta vs tors. theta energy: -133.416 Dist. restrs. and SS energy: 18.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1518.112785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.112785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.938411 (E_RNA) where: Base-Base interactions energy: -1053.992 where: short stacking energy: -441.723 Base-Backbone interact. energy: 2.787 local terms energy: -498.733012 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -116.452 flat angles C4'-P-C4' energy: -104.369 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -109.263 Dist. restrs. and SS energy: 31.826 (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: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1447.665880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.665880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.921418 (E_RNA) where: Base-Base interactions energy: -956.784 where: short stacking energy: -406.436 Base-Backbone interact. energy: -1.542 local terms energy: -530.595404 where: bonds (distance) C4'-P energy: -119.292 bonds (distance) P-C4' energy: -131.530 flat angles C4'-P-C4' energy: -107.602 flat angles P-C4'-P energy: -74.251 tors. eta vs tors. theta energy: -97.920 Dist. restrs. and SS energy: 41.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1314.817816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.817816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.852072 (E_RNA) where: Base-Base interactions energy: -892.314 where: short stacking energy: -369.133 Base-Backbone interact. energy: 0.400 local terms energy: -463.937847 where: bonds (distance) C4'-P energy: -81.245 bonds (distance) P-C4' energy: -105.327 flat angles C4'-P-C4' energy: -111.183 flat angles P-C4'-P energy: -68.260 tors. eta vs tors. theta energy: -97.923 Dist. restrs. and SS energy: 41.034 (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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1431.807504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.807504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.591909 (E_RNA) where: Base-Base interactions energy: -1017.018 where: short stacking energy: -401.258 Base-Backbone interact. energy: -2.666 local terms energy: -435.907606 where: bonds (distance) C4'-P energy: -88.989 bonds (distance) P-C4' energy: -87.357 flat angles C4'-P-C4' energy: -111.019 flat angles P-C4'-P energy: -55.171 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: 23.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1352.905233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.905233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.444170 (E_RNA) where: Base-Base interactions energy: -932.220 where: short stacking energy: -371.991 Base-Backbone interact. energy: 3.379 local terms energy: -453.603485 where: bonds (distance) C4'-P energy: -109.691 bonds (distance) P-C4' energy: -98.531 flat angles C4'-P-C4' energy: -86.664 flat angles P-C4'-P energy: -72.059 tors. eta vs tors. theta energy: -86.658 Dist. restrs. and SS energy: 29.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1826.566563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.566563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.857589 (E_RNA) where: Base-Base interactions energy: -1273.359 where: short stacking energy: -521.028 Base-Backbone interact. energy: -0.854 local terms energy: -570.644508 where: bonds (distance) C4'-P energy: -116.280 bonds (distance) P-C4' energy: -127.106 flat angles C4'-P-C4' energy: -138.256 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -116.835 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1899.082067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.082067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.075984 (E_RNA) where: Base-Base interactions energy: -1312.440 where: short stacking energy: -562.374 Base-Backbone interact. energy: -3.426 local terms energy: -605.209196 where: bonds (distance) C4'-P energy: -132.516 bonds (distance) P-C4' energy: -125.376 flat angles C4'-P-C4' energy: -119.422 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -145.223 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1702.701783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.701783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.087872 (E_RNA) where: Base-Base interactions energy: -1164.514 where: short stacking energy: -481.919 Base-Backbone interact. energy: 0.059 local terms energy: -562.632849 where: bonds (distance) C4'-P energy: -113.968 bonds (distance) P-C4' energy: -133.435 flat angles C4'-P-C4' energy: -125.968 flat angles P-C4'-P energy: -75.296 tors. eta vs tors. theta energy: -113.965 Dist. restrs. and SS energy: 24.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1822.896797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.896797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.843095 (E_RNA) where: Base-Base interactions energy: -1230.993 where: short stacking energy: -532.953 Base-Backbone interact. energy: -1.635 local terms energy: -602.215393 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -124.518 flat angles C4'-P-C4' energy: -128.829 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -150.959 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1633.226905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.226905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.203187 (E_RNA) where: Base-Base interactions energy: -1124.977 where: short stacking energy: -466.108 Base-Backbone interact. energy: 0.897 local terms energy: -527.123510 where: bonds (distance) C4'-P energy: -108.305 bonds (distance) P-C4' energy: -131.814 flat angles C4'-P-C4' energy: -117.466 flat angles P-C4'-P energy: -56.464 tors. eta vs tors. theta energy: -113.075 Dist. restrs. and SS energy: 17.976 (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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1500.800028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.800028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.206571 (E_RNA) where: Base-Base interactions energy: -1021.526 where: short stacking energy: -418.676 Base-Backbone interact. energy: -1.078 local terms energy: -511.602772 where: bonds (distance) C4'-P energy: -96.056 bonds (distance) P-C4' energy: -122.012 flat angles C4'-P-C4' energy: -118.951 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -115.285 Dist. restrs. and SS energy: 33.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1502.700739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.700739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.467018 (E_RNA) where: Base-Base interactions energy: -1006.576 where: short stacking energy: -428.805 Base-Backbone interact. energy: -0.516 local terms energy: -522.375169 where: bonds (distance) C4'-P energy: -109.268 bonds (distance) P-C4' energy: -125.827 flat angles C4'-P-C4' energy: -125.462 flat angles P-C4'-P energy: -58.715 tors. eta vs tors. theta energy: -103.103 Dist. restrs. and SS energy: 26.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1571.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.234445 (E_RNA) where: Base-Base interactions energy: -1082.209 where: short stacking energy: -455.734 Base-Backbone interact. energy: -0.348 local terms energy: -503.677016 where: bonds (distance) C4'-P energy: -106.331 bonds (distance) P-C4' energy: -94.608 flat angles C4'-P-C4' energy: -114.232 flat angles P-C4'-P energy: -53.803 tors. eta vs tors. theta energy: -134.703 Dist. restrs. and SS energy: 15.189 (S_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: 7 Temperature: 1.300000 Total energy: -1336.836827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.836827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.533318 (E_RNA) where: Base-Base interactions energy: -946.262 where: short stacking energy: -404.785 Base-Backbone interact. energy: 3.649 local terms energy: -426.920490 where: bonds (distance) C4'-P energy: -93.691 bonds (distance) P-C4' energy: -100.409 flat angles C4'-P-C4' energy: -87.440 flat angles P-C4'-P energy: -53.800 tors. eta vs tors. theta energy: -91.581 Dist. restrs. and SS energy: 32.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1368.661290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.661290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.393453 (E_RNA) where: Base-Base interactions energy: -963.355 where: short stacking energy: -378.257 Base-Backbone interact. energy: 2.619 local terms energy: -439.657316 where: bonds (distance) C4'-P energy: -89.595 bonds (distance) P-C4' energy: -100.942 flat angles C4'-P-C4' energy: -105.111 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 31.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1952.909614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.909614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.896384 (E_RNA) where: Base-Base interactions energy: -1346.260 where: short stacking energy: -591.128 Base-Backbone interact. energy: -1.869 local terms energy: -622.767733 where: bonds (distance) C4'-P energy: -118.375 bonds (distance) P-C4' energy: -124.886 flat angles C4'-P-C4' energy: -140.770 flat angles P-C4'-P energy: -68.971 tors. eta vs tors. theta energy: -169.766 Dist. restrs. and SS energy: 17.987 (S_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: -1823.992032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.992032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.440102 (E_RNA) where: Base-Base interactions energy: -1255.677 where: short stacking energy: -522.830 Base-Backbone interact. energy: 1.477 local terms energy: -593.239604 where: bonds (distance) C4'-P energy: -124.499 bonds (distance) P-C4' energy: -131.437 flat angles C4'-P-C4' energy: -131.448 flat angles P-C4'-P energy: -83.217 tors. eta vs tors. theta energy: -122.638 Dist. restrs. and SS energy: 23.448 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1924.447836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.433612 (E_RNA) where: Base-Base interactions energy: -1319.630 where: short stacking energy: -599.249 Base-Backbone interact. energy: -2.217 local terms energy: -620.586784 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -125.073 flat angles C4'-P-C4' energy: -140.434 flat angles P-C4'-P energy: -84.419 tors. eta vs tors. theta energy: -146.510 Dist. restrs. and SS energy: 17.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1697.755286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.755286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.974862 (E_RNA) where: Base-Base interactions energy: -1172.307 where: short stacking energy: -461.452 Base-Backbone interact. energy: -1.049 local terms energy: -543.618406 where: bonds (distance) C4'-P energy: -115.287 bonds (distance) P-C4' energy: -117.724 flat angles C4'-P-C4' energy: -124.964 flat angles P-C4'-P energy: -68.696 tors. eta vs tors. theta energy: -116.946 Dist. restrs. and SS energy: 19.220 (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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1668.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.893433 (E_RNA) where: Base-Base interactions energy: -1130.990 where: short stacking energy: -498.227 Base-Backbone interact. energy: -0.920 local terms energy: -555.983440 where: bonds (distance) C4'-P energy: -120.588 bonds (distance) P-C4' energy: -115.588 flat angles C4'-P-C4' energy: -126.569 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -117.223 Dist. restrs. and SS energy: 19.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1546.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.626340 (E_RNA) where: Base-Base interactions energy: -1025.572 where: short stacking energy: -445.257 Base-Backbone interact. energy: -2.208 local terms energy: -544.846172 where: bonds (distance) C4'-P energy: -118.181 bonds (distance) P-C4' energy: -122.450 flat angles C4'-P-C4' energy: -105.760 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -124.232 Dist. restrs. and SS energy: 26.481 (S_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: -1658.384400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.384400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.466690 (E_RNA) where: Base-Base interactions energy: -1136.664 where: short stacking energy: -476.095 Base-Backbone interact. energy: 2.832 local terms energy: -534.634688 where: bonds (distance) C4'-P energy: -114.330 bonds (distance) P-C4' energy: -109.417 flat angles C4'-P-C4' energy: -114.376 flat angles P-C4'-P energy: -71.772 tors. eta vs tors. theta energy: -124.740 Dist. restrs. and SS energy: 10.082 (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: 8 Temperature: 1.250000 Total energy: -1496.528122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.528122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.536401 (E_RNA) where: Base-Base interactions energy: -1039.401 where: short stacking energy: -449.207 Base-Backbone interact. energy: -1.377 local terms energy: -477.758498 where: bonds (distance) C4'-P energy: -104.303 bonds (distance) P-C4' energy: -77.804 flat angles C4'-P-C4' energy: -115.217 flat angles P-C4'-P energy: -65.732 tors. eta vs tors. theta energy: -114.701 Dist. restrs. and SS energy: 22.008 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1411.535778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.535778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.687605 (E_RNA) where: Base-Base interactions energy: -987.966 where: short stacking energy: -399.259 Base-Backbone interact. energy: 1.909 local terms energy: -456.630837 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -95.452 flat angles C4'-P-C4' energy: -96.638 flat angles P-C4'-P energy: -67.358 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: 31.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1288.544699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.544699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.555206 (E_RNA) where: Base-Base interactions energy: -881.314 where: short stacking energy: -348.822 Base-Backbone interact. energy: 3.460 local terms energy: -451.700869 where: bonds (distance) C4'-P energy: -106.006 bonds (distance) P-C4' energy: -109.345 flat angles C4'-P-C4' energy: -109.281 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -77.779 Dist. restrs. and SS energy: 41.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1949.669657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.669657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.903471 (E_RNA) where: Base-Base interactions energy: -1303.274 where: short stacking energy: -599.291 Base-Backbone interact. energy: -1.445 local terms energy: -666.184548 where: bonds (distance) C4'-P energy: -130.749 bonds (distance) P-C4' energy: -139.475 flat angles C4'-P-C4' energy: -147.377 flat angles P-C4'-P energy: -87.660 tors. eta vs tors. theta energy: -160.924 Dist. restrs. and SS energy: 21.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2002.715590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.715590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.093178 (E_RNA) where: Base-Base interactions energy: -1381.529 where: short stacking energy: -594.524 Base-Backbone interact. energy: -2.165 local terms energy: -631.399112 where: bonds (distance) C4'-P energy: -120.637 bonds (distance) P-C4' energy: -125.269 flat angles C4'-P-C4' energy: -138.076 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -160.706 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: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1738.597210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.597210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.582170 (E_RNA) where: Base-Base interactions energy: -1228.269 where: short stacking energy: -523.212 Base-Backbone interact. energy: 0.506 local terms energy: -530.819036 where: bonds (distance) C4'-P energy: -112.932 bonds (distance) P-C4' energy: -109.635 flat angles C4'-P-C4' energy: -117.725 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -125.304 Dist. restrs. and SS energy: 19.985 (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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -1691.106756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.106756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.629684 (E_RNA) where: Base-Base interactions energy: -1151.184 where: short stacking energy: -491.522 Base-Backbone interact. energy: -4.372 local terms energy: -558.073642 where: bonds (distance) C4'-P energy: -122.003 bonds (distance) P-C4' energy: -119.536 flat angles C4'-P-C4' energy: -119.815 flat angles P-C4'-P energy: -66.277 tors. eta vs tors. theta energy: -130.442 Dist. restrs. and SS energy: 22.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1697.092910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.092910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.564481 (E_RNA) where: Base-Base interactions energy: -1178.564 where: short stacking energy: -498.247 Base-Backbone interact. energy: 0.509 local terms energy: -546.509502 where: bonds (distance) C4'-P energy: -108.193 bonds (distance) P-C4' energy: -115.445 flat angles C4'-P-C4' energy: -129.402 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -113.323 Dist. restrs. and SS energy: 27.472 (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: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1755.176361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.176361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.405904 (E_RNA) where: Base-Base interactions energy: -1228.732 where: short stacking energy: -517.823 Base-Backbone interact. energy: -3.128 local terms energy: -535.545130 where: bonds (distance) C4'-P energy: -105.653 bonds (distance) P-C4' energy: -85.255 flat angles C4'-P-C4' energy: -117.622 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -142.613 Dist. restrs. and SS energy: 12.230 (S_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: 9 Temperature: 1.200000 Total energy: -1481.201259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.201259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.339845 (E_RNA) where: Base-Base interactions energy: -1036.161 where: short stacking energy: -434.913 Base-Backbone interact. energy: 6.035 local terms energy: -482.213964 where: bonds (distance) C4'-P energy: -101.236 bonds (distance) P-C4' energy: -108.567 flat angles C4'-P-C4' energy: -108.423 flat angles P-C4'-P energy: -60.669 tors. eta vs tors. theta energy: -103.320 Dist. restrs. and SS energy: 31.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1565.172583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.172583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.030877 (E_RNA) where: Base-Base interactions energy: -1064.915 where: short stacking energy: -448.395 Base-Backbone interact. energy: -2.405 local terms energy: -524.710426 where: bonds (distance) C4'-P energy: -124.052 bonds (distance) P-C4' energy: -108.918 flat angles C4'-P-C4' energy: -116.424 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -110.178 Dist. restrs. and SS energy: 26.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1375.803314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.803314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.652531 (E_RNA) where: Base-Base interactions energy: -950.981 where: short stacking energy: -401.244 Base-Backbone interact. energy: -2.848 local terms energy: -457.822775 where: bonds (distance) C4'-P energy: -105.897 bonds (distance) P-C4' energy: -113.030 flat angles C4'-P-C4' energy: -85.830 flat angles P-C4'-P energy: -61.056 tors. eta vs tors. theta energy: -92.009 Dist. restrs. and SS energy: 35.849 (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: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1330.440942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.440942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.199501 (E_RNA) where: Base-Base interactions energy: -962.568 where: short stacking energy: -369.504 Base-Backbone interact. energy: -3.918 local terms energy: -393.712896 where: bonds (distance) C4'-P energy: -86.185 bonds (distance) P-C4' energy: -97.912 flat angles C4'-P-C4' energy: -92.349 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -75.608 Dist. restrs. and SS energy: 29.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2057.679800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.679800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.982101 (E_RNA) where: Base-Base interactions energy: -1396.569 where: short stacking energy: -601.659 Base-Backbone interact. energy: -2.239 local terms energy: -675.174157 where: bonds (distance) C4'-P energy: -136.839 bonds (distance) P-C4' energy: -131.686 flat angles C4'-P-C4' energy: -139.335 flat angles P-C4'-P energy: -106.156 tors. eta vs tors. theta energy: -161.158 Dist. restrs. and SS energy: 16.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1897.245618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.245618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.412692 (E_RNA) where: Base-Base interactions energy: -1277.080 where: short stacking energy: -590.426 Base-Backbone interact. energy: 0.958 local terms energy: -642.290838 where: bonds (distance) C4'-P energy: -124.265 bonds (distance) P-C4' energy: -139.711 flat angles C4'-P-C4' energy: -140.031 flat angles P-C4'-P energy: -85.222 tors. eta vs tors. theta energy: -153.061 Dist. restrs. and SS energy: 21.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1781.082814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.082814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.213961 (E_RNA) where: Base-Base interactions energy: -1239.339 where: short stacking energy: -526.573 Base-Backbone interact. energy: -0.292 local terms energy: -571.582039 where: bonds (distance) C4'-P energy: -121.407 bonds (distance) P-C4' energy: -119.046 flat angles C4'-P-C4' energy: -130.358 flat angles P-C4'-P energy: -74.432 tors. eta vs tors. theta energy: -126.339 Dist. restrs. and SS energy: 30.131 (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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1718.401011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.401011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.156865 (E_RNA) where: Base-Base interactions energy: -1188.592 where: short stacking energy: -498.178 Base-Backbone interact. energy: -1.917 local terms energy: -555.647532 where: bonds (distance) C4'-P energy: -90.383 bonds (distance) P-C4' energy: -134.205 flat angles C4'-P-C4' energy: -127.553 flat angles P-C4'-P energy: -75.225 tors. eta vs tors. theta energy: -128.282 Dist. restrs. and SS energy: 27.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1837.400759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.400759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.159229 (E_RNA) where: Base-Base interactions energy: -1262.361 where: short stacking energy: -564.949 Base-Backbone interact. energy: 1.790 local terms energy: -589.588368 where: bonds (distance) C4'-P energy: -103.541 bonds (distance) P-C4' energy: -118.748 flat angles C4'-P-C4' energy: -120.490 flat angles P-C4'-P energy: -90.032 tors. eta vs tors. theta energy: -156.778 Dist. restrs. and SS energy: 12.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1661.410592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.410592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.715362 (E_RNA) where: Base-Base interactions energy: -1129.022 where: short stacking energy: -479.138 Base-Backbone interact. energy: 0.262 local terms energy: -549.955351 where: bonds (distance) C4'-P energy: -118.822 bonds (distance) P-C4' energy: -117.301 flat angles C4'-P-C4' energy: -108.017 flat angles P-C4'-P energy: -87.968 tors. eta vs tors. theta energy: -117.848 Dist. restrs. and SS energy: 17.305 (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: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1637.040301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.040301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.648871 (E_RNA) where: Base-Base interactions energy: -1102.512 where: short stacking energy: -474.168 Base-Backbone interact. energy: -0.292 local terms energy: -551.845189 where: bonds (distance) C4'-P energy: -107.556 bonds (distance) P-C4' energy: -117.762 flat angles C4'-P-C4' energy: -123.435 flat angles P-C4'-P energy: -68.714 tors. eta vs tors. theta energy: -134.379 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1464.070819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.070819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.016821 (E_RNA) where: Base-Base interactions energy: -1025.703 where: short stacking energy: -414.932 Base-Backbone interact. energy: -4.013 local terms energy: -467.301215 where: bonds (distance) C4'-P energy: -100.409 bonds (distance) P-C4' energy: -115.085 flat angles C4'-P-C4' energy: -88.343 flat angles P-C4'-P energy: -69.624 tors. eta vs tors. theta energy: -93.841 Dist. restrs. and SS energy: 32.946 (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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1395.376729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.946176 (E_RNA) where: Base-Base interactions energy: -983.015 where: short stacking energy: -391.848 Base-Backbone interact. energy: -1.059 local terms energy: -439.872795 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -78.746 flat angles C4'-P-C4' energy: -101.767 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -85.536 Dist. restrs. and SS energy: 28.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1354.767653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.767653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.624650 (E_RNA) where: Base-Base interactions energy: -962.828 where: short stacking energy: -367.009 Base-Backbone interact. energy: 7.012 local terms energy: -421.809484 where: bonds (distance) C4'-P energy: -80.698 bonds (distance) P-C4' energy: -107.283 flat angles C4'-P-C4' energy: -87.696 flat angles P-C4'-P energy: -49.084 tors. eta vs tors. theta energy: -97.049 Dist. restrs. and SS energy: 22.857 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2056.179849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.179849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.031033 (E_RNA) where: Base-Base interactions energy: -1405.123 where: short stacking energy: -616.405 Base-Backbone interact. energy: -3.085 local terms energy: -660.823302 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -125.499 flat angles C4'-P-C4' energy: -146.527 flat angles P-C4'-P energy: -96.718 tors. eta vs tors. theta energy: -167.943 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1909.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.419104 (E_RNA) where: Base-Base interactions energy: -1290.803 where: short stacking energy: -552.109 Base-Backbone interact. energy: -1.924 local terms energy: -637.692097 where: bonds (distance) C4'-P energy: -119.576 bonds (distance) P-C4' energy: -130.967 flat angles C4'-P-C4' energy: -145.227 flat angles P-C4'-P energy: -91.864 tors. eta vs tors. theta energy: -150.058 Dist. restrs. and SS energy: 20.515 (S_DIST_RNA) chem. 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: -1797.927913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.927913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.992371 (E_RNA) where: Base-Base interactions energy: -1255.471 where: short stacking energy: -507.329 Base-Backbone interact. energy: -2.089 local terms energy: -560.431823 where: bonds (distance) C4'-P energy: -119.314 bonds (distance) P-C4' energy: -110.116 flat angles C4'-P-C4' energy: -117.371 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -136.201 Dist. restrs. and SS energy: 20.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1870.747920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.747920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.320977 (E_RNA) where: Base-Base interactions energy: -1280.475 where: short stacking energy: -566.408 Base-Backbone interact. energy: -2.008 local terms energy: -599.837913 where: bonds (distance) C4'-P energy: -106.196 bonds (distance) P-C4' energy: -135.877 flat angles C4'-P-C4' energy: -120.550 flat angles P-C4'-P energy: -84.575 tors. eta vs tors. theta energy: -152.641 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -1639.659181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.659181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.541372 (E_RNA) where: Base-Base interactions energy: -1127.712 where: short stacking energy: -498.949 Base-Backbone interact. energy: -3.698 local terms energy: -535.131333 where: bonds (distance) C4'-P energy: -118.826 bonds (distance) P-C4' energy: -131.618 flat angles C4'-P-C4' energy: -91.593 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -121.077 Dist. restrs. and SS energy: 26.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1680.789519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.789519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.003841 (E_RNA) where: Base-Base interactions energy: -1137.464 where: short stacking energy: -484.814 Base-Backbone interact. energy: -0.002 local terms energy: -561.538232 where: bonds (distance) C4'-P energy: -116.476 bonds (distance) P-C4' energy: -113.367 flat angles C4'-P-C4' energy: -127.042 flat angles P-C4'-P energy: -67.398 tors. eta vs tors. theta energy: -137.255 Dist. restrs. and SS energy: 18.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1608.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.575120 (E_RNA) where: Base-Base interactions energy: -1130.446 where: short stacking energy: -470.986 Base-Backbone interact. energy: 1.155 local terms energy: -502.283492 where: bonds (distance) C4'-P energy: -104.228 bonds (distance) P-C4' energy: -114.746 flat angles C4'-P-C4' energy: -105.087 flat angles P-C4'-P energy: -57.667 tors. eta vs tors. theta energy: -120.556 Dist. restrs. and SS energy: 23.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1508.165862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.165862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.538745 (E_RNA) where: Base-Base interactions energy: -1026.837 where: short stacking energy: -435.378 Base-Backbone interact. energy: -1.272 local terms energy: -509.429712 where: bonds (distance) C4'-P energy: -101.347 bonds (distance) P-C4' energy: -122.506 flat angles C4'-P-C4' energy: -110.346 flat angles P-C4'-P energy: -66.062 tors. eta vs tors. theta energy: -109.169 Dist. restrs. and SS energy: 29.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1386.846250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.846250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.977028 (E_RNA) where: Base-Base interactions energy: -931.921 where: short stacking energy: -394.854 Base-Backbone interact. energy: 5.229 local terms energy: -495.285387 where: bonds (distance) C4'-P energy: -101.348 bonds (distance) P-C4' energy: -118.357 flat angles C4'-P-C4' energy: -122.803 flat angles P-C4'-P energy: -56.786 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 35.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1424.554255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.554255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.304479 (E_RNA) where: Base-Base interactions energy: -986.478 where: short stacking energy: -400.468 Base-Backbone interact. energy: 3.214 local terms energy: -467.040616 where: bonds (distance) C4'-P energy: -105.040 bonds (distance) P-C4' energy: -99.885 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -68.103 tors. eta vs tors. theta energy: -92.353 Dist. restrs. and SS energy: 25.750 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2050.762307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.762307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.449472 (E_RNA) where: Base-Base interactions energy: -1409.427 where: short stacking energy: -608.606 Base-Backbone interact. energy: -1.296 local terms energy: -650.726050 where: bonds (distance) C4'-P energy: -130.164 bonds (distance) P-C4' energy: -134.020 flat angles C4'-P-C4' energy: -133.902 flat angles P-C4'-P energy: -93.851 tors. eta vs tors. theta energy: -158.789 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1919.066923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.066923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.638689 (E_RNA) where: Base-Base interactions energy: -1302.608 where: short stacking energy: -583.734 Base-Backbone interact. energy: -0.678 local terms energy: -640.352325 where: bonds (distance) C4'-P energy: -129.230 bonds (distance) P-C4' energy: -113.070 flat angles C4'-P-C4' energy: -142.186 flat angles P-C4'-P energy: -95.782 tors. eta vs tors. theta energy: -160.085 Dist. restrs. and SS energy: 24.572 (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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1920.255541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.255541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.355603 (E_RNA) where: Base-Base interactions energy: -1323.552 where: short stacking energy: -573.360 Base-Backbone interact. energy: -2.538 local terms energy: -610.265256 where: bonds (distance) C4'-P energy: -113.581 bonds (distance) P-C4' energy: -128.470 flat angles C4'-P-C4' energy: -128.514 flat angles P-C4'-P energy: -88.272 tors. eta vs tors. theta energy: -151.428 Dist. restrs. and SS energy: 16.100 (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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1732.400122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.400122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.296159 (E_RNA) where: Base-Base interactions energy: -1189.606 where: short stacking energy: -520.924 Base-Backbone interact. energy: 1.223 local terms energy: -561.913327 where: bonds (distance) C4'-P energy: -108.402 bonds (distance) P-C4' energy: -131.349 flat angles C4'-P-C4' energy: -110.576 flat angles P-C4'-P energy: -72.829 tors. eta vs tors. theta energy: -138.758 Dist. restrs. and SS energy: 17.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1743.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.876853 (E_RNA) where: Base-Base interactions energy: -1199.685 where: short stacking energy: -505.974 Base-Backbone interact. energy: -1.353 local terms energy: -559.838702 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -121.834 flat angles P-C4'-P energy: -81.129 tors. eta vs tors. theta energy: -139.801 Dist. restrs. and SS energy: 17.364 (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: 12 Temperature: 1.150000 Total energy: -1587.406512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.406512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.663401 (E_RNA) where: Base-Base interactions energy: -1054.122 where: short stacking energy: -437.636 Base-Backbone interact. energy: -1.228 local terms energy: -560.313046 where: bonds (distance) C4'-P energy: -115.557 bonds (distance) P-C4' energy: -120.751 flat angles C4'-P-C4' energy: -117.196 flat angles P-C4'-P energy: -86.356 tors. eta vs tors. theta energy: -120.454 Dist. restrs. and SS energy: 28.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1616.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.018826 (E_RNA) where: Base-Base interactions energy: -1127.117 where: short stacking energy: -473.315 Base-Backbone interact. energy: 0.028 local terms energy: -509.930241 where: bonds (distance) C4'-P energy: -104.191 bonds (distance) P-C4' energy: -105.198 flat angles C4'-P-C4' energy: -122.659 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -134.520 Dist. restrs. and SS energy: 20.441 (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: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1533.103463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.103463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.445626 (E_RNA) where: Base-Base interactions energy: -1063.859 where: short stacking energy: -441.999 Base-Backbone interact. energy: 1.636 local terms energy: -492.222514 where: bonds (distance) C4'-P energy: -103.743 bonds (distance) P-C4' energy: -109.893 flat angles C4'-P-C4' energy: -108.308 flat angles P-C4'-P energy: -63.674 tors. eta vs tors. theta energy: -106.603 Dist. restrs. and SS energy: 21.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1574.516781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.516781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.106835 (E_RNA) where: Base-Base interactions energy: -1092.808 where: short stacking energy: -447.467 Base-Backbone interact. energy: -0.044 local terms energy: -499.254242 where: bonds (distance) C4'-P energy: -103.981 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -99.895 flat angles P-C4'-P energy: -72.881 tors. eta vs tors. theta energy: -105.154 Dist. restrs. and SS energy: 17.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1394.384072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.384072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.807335 (E_RNA) where: Base-Base interactions energy: -944.850 where: short stacking energy: -398.899 Base-Backbone interact. energy: -4.041 local terms energy: -478.916579 where: bonds (distance) C4'-P energy: -103.262 bonds (distance) P-C4' energy: -108.816 flat angles C4'-P-C4' energy: -103.873 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -100.014 Dist. restrs. and SS energy: 33.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2074.291863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.291863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.145008 (E_RNA) where: Base-Base interactions energy: -1430.396 where: short stacking energy: -630.437 Base-Backbone interact. energy: -1.569 local terms energy: -660.179716 where: bonds (distance) C4'-P energy: -119.425 bonds (distance) P-C4' energy: -134.076 flat angles C4'-P-C4' energy: -137.567 flat angles P-C4'-P energy: -99.716 tors. eta vs tors. theta energy: -169.395 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1953.533787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.533787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.164321 (E_RNA) where: Base-Base interactions energy: -1345.762 where: short stacking energy: -590.530 Base-Backbone interact. energy: -1.539 local terms energy: -632.863967 where: bonds (distance) C4'-P energy: -121.530 bonds (distance) P-C4' energy: -127.417 flat angles C4'-P-C4' energy: -126.443 flat angles P-C4'-P energy: -92.941 tors. eta vs tors. theta energy: -164.534 Dist. restrs. and SS energy: 26.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1939.853152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.853152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.827527 (E_RNA) where: Base-Base interactions energy: -1316.843 where: short stacking energy: -584.794 Base-Backbone interact. energy: -1.717 local terms energy: -636.267906 where: bonds (distance) C4'-P energy: -123.685 bonds (distance) P-C4' energy: -132.208 flat angles C4'-P-C4' energy: -129.869 flat angles P-C4'-P energy: -90.135 tors. eta vs tors. theta energy: -160.370 Dist. restrs. and SS energy: 14.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1758.379923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.379923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.797321 (E_RNA) where: Base-Base interactions energy: -1218.891 where: short stacking energy: -538.931 Base-Backbone interact. energy: -1.600 local terms energy: -564.307104 where: bonds (distance) C4'-P energy: -107.619 bonds (distance) P-C4' energy: -116.220 flat angles C4'-P-C4' energy: -128.177 flat angles P-C4'-P energy: -72.362 tors. eta vs tors. theta energy: -139.928 Dist. restrs. and SS energy: 26.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1788.596568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.596568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.804752 (E_RNA) where: Base-Base interactions energy: -1223.646 where: short stacking energy: -510.574 Base-Backbone interact. energy: 3.751 local terms energy: -582.910009 where: bonds (distance) C4'-P energy: -124.290 bonds (distance) P-C4' energy: -108.496 flat angles C4'-P-C4' energy: -121.836 flat angles P-C4'-P energy: -83.422 tors. eta vs tors. theta energy: -144.866 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: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1673.328567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.328567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.491057 (E_RNA) where: Base-Base interactions energy: -1164.015 where: short stacking energy: -513.016 Base-Backbone interact. energy: -0.547 local terms energy: -530.929106 where: bonds (distance) C4'-P energy: -99.133 bonds (distance) P-C4' energy: -104.173 flat angles C4'-P-C4' energy: -125.054 flat angles P-C4'-P energy: -79.410 tors. eta vs tors. theta energy: -123.158 Dist. restrs. and SS energy: 22.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1536.982170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.982170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.053311 (E_RNA) where: Base-Base interactions energy: -1084.235 where: short stacking energy: -420.307 Base-Backbone interact. energy: -0.104 local terms energy: -479.714028 where: bonds (distance) C4'-P energy: -96.767 bonds (distance) P-C4' energy: -107.402 flat angles C4'-P-C4' energy: -105.501 flat angles P-C4'-P energy: -63.041 tors. eta vs tors. theta energy: -107.003 Dist. restrs. and SS energy: 27.071 (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: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1615.648954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.648954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.545426 (E_RNA) where: Base-Base interactions energy: -1129.834 where: short stacking energy: -470.680 Base-Backbone interact. energy: 6.093 local terms energy: -513.805271 where: bonds (distance) C4'-P energy: -98.548 bonds (distance) P-C4' energy: -122.456 flat angles C4'-P-C4' energy: -129.840 flat angles P-C4'-P energy: -50.548 tors. eta vs tors. theta energy: -112.414 Dist. restrs. and SS energy: 21.896 (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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1503.444240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.444240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.013800 (E_RNA) where: Base-Base interactions energy: -1054.664 where: short stacking energy: -424.731 Base-Backbone interact. energy: 1.588 local terms energy: -467.937434 where: bonds (distance) C4'-P energy: -102.311 bonds (distance) P-C4' energy: -91.007 flat angles C4'-P-C4' energy: -100.062 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -109.830 Dist. restrs. and SS energy: 17.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1388.191278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.191278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.135981 (E_RNA) where: Base-Base interactions energy: -945.104 where: short stacking energy: -399.118 Base-Backbone interact. energy: -0.741 local terms energy: -478.290984 where: bonds (distance) C4'-P energy: -100.824 bonds (distance) P-C4' energy: -108.925 flat angles C4'-P-C4' energy: -114.029 flat angles P-C4'-P energy: -59.730 tors. eta vs tors. theta energy: -94.783 Dist. restrs. and SS energy: 35.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2118.422369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.422369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.761012 (E_RNA) where: Base-Base interactions energy: -1446.576 where: short stacking energy: -627.964 Base-Backbone interact. energy: 0.438 local terms energy: -685.623134 where: bonds (distance) C4'-P energy: -139.623 bonds (distance) P-C4' energy: -132.288 flat angles C4'-P-C4' energy: -145.242 flat angles P-C4'-P energy: -96.110 tors. eta vs tors. theta energy: -172.360 Dist. restrs. and SS energy: 13.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1983.066417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.066417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.556168 (E_RNA) where: Base-Base interactions energy: -1358.280 where: short stacking energy: -599.498 Base-Backbone interact. energy: -3.374 local terms energy: -642.902015 where: bonds (distance) C4'-P energy: -131.068 bonds (distance) P-C4' energy: -128.937 flat angles C4'-P-C4' energy: -134.267 flat angles P-C4'-P energy: -79.071 tors. eta vs tors. theta energy: -169.558 Dist. restrs. and SS energy: 21.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1972.746556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.746556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.860247 (E_RNA) where: Base-Base interactions energy: -1346.369 where: short stacking energy: -578.779 Base-Backbone interact. energy: -2.751 local terms energy: -632.739897 where: bonds (distance) C4'-P energy: -117.237 bonds (distance) P-C4' energy: -121.844 flat angles C4'-P-C4' energy: -136.660 flat angles P-C4'-P energy: -88.890 tors. eta vs tors. theta energy: -168.108 Dist. restrs. and SS energy: 9.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1772.878146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.878146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.787022 (E_RNA) where: Base-Base interactions energy: -1228.490 where: short stacking energy: -511.553 Base-Backbone interact. energy: -0.144 local terms energy: -569.153077 where: bonds (distance) C4'-P energy: -109.149 bonds (distance) P-C4' energy: -123.934 flat angles C4'-P-C4' energy: -125.010 flat angles P-C4'-P energy: -70.502 tors. eta vs tors. theta energy: -140.559 Dist. restrs. and SS energy: 24.909 (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: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1778.003832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.003832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.322516 (E_RNA) where: Base-Base interactions energy: -1224.982 where: short stacking energy: -513.303 Base-Backbone interact. energy: -1.743 local terms energy: -566.597904 where: bonds (distance) C4'-P energy: -129.494 bonds (distance) P-C4' energy: -114.736 flat angles C4'-P-C4' energy: -124.366 flat angles P-C4'-P energy: -67.305 tors. eta vs tors. theta energy: -130.697 Dist. restrs. and SS energy: 15.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1654.530042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.530042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.638970 (E_RNA) where: Base-Base interactions energy: -1135.236 where: short stacking energy: -499.072 Base-Backbone interact. energy: 8.892 local terms energy: -546.295523 where: bonds (distance) C4'-P energy: -118.528 bonds (distance) P-C4' energy: -109.367 flat angles C4'-P-C4' energy: -121.903 flat angles P-C4'-P energy: -72.227 tors. eta vs tors. theta energy: -124.271 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1681.676967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.676967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.871368 (E_RNA) where: Base-Base interactions energy: -1152.139 where: short stacking energy: -509.227 Base-Backbone interact. energy: 0.697 local terms energy: -548.429626 where: bonds (distance) C4'-P energy: -93.945 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -126.430 flat angles P-C4'-P energy: -70.525 tors. eta vs tors. theta energy: -135.685 Dist. restrs. and SS energy: 18.194 (S_DIST_RNA) chem. 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: -1530.685296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.685296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.328288 (E_RNA) where: Base-Base interactions energy: -1044.047 where: short stacking energy: -448.519 Base-Backbone interact. energy: 0.482 local terms energy: -512.763351 where: bonds (distance) C4'-P energy: -111.014 bonds (distance) P-C4' energy: -105.526 flat angles C4'-P-C4' energy: -100.567 flat angles P-C4'-P energy: -62.665 tors. eta vs tors. theta energy: -132.992 Dist. restrs. and SS energy: 25.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1489.600641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.600641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.660710 (E_RNA) where: Base-Base interactions energy: -1043.470 where: short stacking energy: -401.352 Base-Backbone interact. energy: 2.780 local terms energy: -470.971358 where: bonds (distance) C4'-P energy: -91.278 bonds (distance) P-C4' energy: -103.590 flat angles C4'-P-C4' energy: -113.821 flat angles P-C4'-P energy: -66.901 tors. eta vs tors. theta energy: -95.381 Dist. restrs. and SS energy: 22.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1430.360825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.360825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.087478 (E_RNA) where: Base-Base interactions energy: -998.138 where: short stacking energy: -412.286 Base-Backbone interact. energy: 1.782 local terms energy: -459.731394 where: bonds (distance) C4'-P energy: -80.483 bonds (distance) P-C4' energy: -101.365 flat angles C4'-P-C4' energy: -106.900 flat angles P-C4'-P energy: -72.286 tors. eta vs tors. theta energy: -98.697 Dist. restrs. and SS energy: 25.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2097.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.687060 (E_RNA) where: Base-Base interactions energy: -1443.452 where: short stacking energy: -647.181 Base-Backbone interact. energy: -1.936 local terms energy: -666.299255 where: bonds (distance) C4'-P energy: -126.539 bonds (distance) P-C4' energy: -121.213 flat angles C4'-P-C4' energy: -147.583 flat angles P-C4'-P energy: -83.813 tors. eta vs tors. theta energy: -187.153 Dist. restrs. and SS energy: 14.225 (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: 15 Temperature: 0.950000 Total energy: -1997.265065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.265065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.883046 (E_RNA) where: Base-Base interactions energy: -1361.801 where: short stacking energy: -603.392 Base-Backbone interact. energy: -2.493 local terms energy: -654.588953 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -122.292 flat angles C4'-P-C4' energy: -136.188 flat angles P-C4'-P energy: -100.854 tors. eta vs tors. theta energy: -169.072 Dist. restrs. and SS energy: 21.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1977.724251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.724251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.433993 (E_RNA) where: Base-Base interactions energy: -1358.536 where: short stacking energy: -582.883 Base-Backbone interact. energy: -1.648 local terms energy: -632.250409 where: bonds (distance) C4'-P energy: -115.412 bonds (distance) P-C4' energy: -123.154 flat angles C4'-P-C4' energy: -135.993 flat angles P-C4'-P energy: -91.604 tors. eta vs tors. theta energy: -166.087 Dist. restrs. and SS energy: 14.710 (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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1834.482702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.482702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.079909 (E_RNA) where: Base-Base interactions energy: -1240.117 where: short stacking energy: -523.854 Base-Backbone interact. energy: -0.538 local terms energy: -607.424696 where: bonds (distance) C4'-P energy: -125.256 bonds (distance) P-C4' energy: -137.147 flat angles C4'-P-C4' energy: -120.373 flat angles P-C4'-P energy: -93.013 tors. eta vs tors. theta energy: -131.636 Dist. restrs. and SS energy: 13.597 (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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1762.834949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.834949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.199520 (E_RNA) where: Base-Base interactions energy: -1204.661 where: short stacking energy: -517.375 Base-Backbone interact. energy: -2.138 local terms energy: -576.399896 where: bonds (distance) C4'-P energy: -104.132 bonds (distance) P-C4' energy: -118.007 flat angles C4'-P-C4' energy: -120.369 flat angles P-C4'-P energy: -77.193 tors. eta vs tors. theta energy: -156.700 Dist. restrs. and SS energy: 20.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1659.821703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.821703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.309250 (E_RNA) where: Base-Base interactions energy: -1109.005 where: short stacking energy: -448.275 Base-Backbone interact. energy: -1.056 local terms energy: -569.248115 where: bonds (distance) C4'-P energy: -111.025 bonds (distance) P-C4' energy: -110.754 flat angles C4'-P-C4' energy: -138.138 flat angles P-C4'-P energy: -87.579 tors. eta vs tors. theta energy: -121.752 Dist. restrs. and SS energy: 19.488 (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: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1677.384234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.384234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.886091 (E_RNA) where: Base-Base interactions energy: -1185.696 where: short stacking energy: -511.079 Base-Backbone interact. energy: 0.716 local terms energy: -512.906454 where: bonds (distance) C4'-P energy: -98.448 bonds (distance) P-C4' energy: -109.181 flat angles C4'-P-C4' energy: -110.616 flat angles P-C4'-P energy: -64.485 tors. eta vs tors. theta energy: -130.176 Dist. restrs. and SS energy: 20.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1573.518771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.518771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.431406 (E_RNA) where: Base-Base interactions energy: -1109.460 where: short stacking energy: -453.022 Base-Backbone interact. energy: 3.110 local terms energy: -491.081040 where: bonds (distance) C4'-P energy: -100.153 bonds (distance) P-C4' energy: -121.098 flat angles C4'-P-C4' energy: -116.094 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -97.269 Dist. restrs. and SS energy: 23.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1423.417581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.417581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.201440 (E_RNA) where: Base-Base interactions energy: -982.658 where: short stacking energy: -399.072 Base-Backbone interact. energy: 3.466 local terms energy: -467.009090 where: bonds (distance) C4'-P energy: -99.486 bonds (distance) P-C4' energy: -102.219 flat angles C4'-P-C4' energy: -92.220 flat angles P-C4'-P energy: -71.181 tors. eta vs tors. theta energy: -101.903 Dist. restrs. and SS energy: 22.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1435.093209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.093209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.293453 (E_RNA) where: Base-Base interactions energy: -1014.542 where: short stacking energy: -413.498 Base-Backbone interact. energy: -2.086 local terms energy: -445.665539 where: bonds (distance) C4'-P energy: -90.882 bonds (distance) P-C4' energy: -85.590 flat angles C4'-P-C4' energy: -111.803 flat angles P-C4'-P energy: -51.055 tors. eta vs tors. theta energy: -106.334 Dist. restrs. and SS energy: 27.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2112.070113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.070113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.144586 (E_RNA) where: Base-Base interactions energy: -1474.012 where: short stacking energy: -651.575 Base-Backbone interact. energy: -2.269 local terms energy: -646.863569 where: bonds (distance) C4'-P energy: -115.651 bonds (distance) P-C4' energy: -119.898 flat angles C4'-P-C4' energy: -142.625 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -178.044 Dist. restrs. and SS energy: 11.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1985.684200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.684200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.690203 (E_RNA) where: Base-Base interactions energy: -1359.441 where: short stacking energy: -596.616 Base-Backbone interact. energy: -2.100 local terms energy: -642.149241 where: bonds (distance) C4'-P energy: -123.272 bonds (distance) P-C4' energy: -103.872 flat angles C4'-P-C4' energy: -152.041 flat angles P-C4'-P energy: -100.312 tors. eta vs tors. theta energy: -162.653 Dist. restrs. and SS energy: 18.006 (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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1961.674696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.674696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.082872 (E_RNA) where: Base-Base interactions energy: -1337.112 where: short stacking energy: -562.917 Base-Backbone interact. energy: -2.927 local terms energy: -630.044136 where: bonds (distance) C4'-P energy: -131.851 bonds (distance) P-C4' energy: -128.167 flat angles C4'-P-C4' energy: -124.820 flat angles P-C4'-P energy: -74.333 tors. eta vs tors. theta energy: -170.872 Dist. restrs. and SS energy: 8.408 (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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1877.223281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.270380 (E_RNA) where: Base-Base interactions energy: -1288.561 where: short stacking energy: -547.597 Base-Backbone interact. energy: 1.690 local terms energy: -600.400247 where: bonds (distance) C4'-P energy: -116.302 bonds (distance) P-C4' energy: -108.215 flat angles C4'-P-C4' energy: -143.762 flat angles P-C4'-P energy: -77.553 tors. eta vs tors. theta energy: -154.568 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1747.327597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.327597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.265587 (E_RNA) where: Base-Base interactions energy: -1194.627 where: short stacking energy: -486.143 Base-Backbone interact. energy: 6.763 local terms energy: -578.401688 where: bonds (distance) C4'-P energy: -123.486 bonds (distance) P-C4' energy: -120.050 flat angles C4'-P-C4' energy: -113.483 flat angles P-C4'-P energy: -79.222 tors. eta vs tors. theta energy: -142.160 Dist. restrs. and SS energy: 18.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1701.257513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.257513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.733477 (E_RNA) where: Base-Base interactions energy: -1149.605 where: short stacking energy: -495.959 Base-Backbone interact. energy: -2.719 local terms energy: -568.409422 where: bonds (distance) C4'-P energy: -104.299 bonds (distance) P-C4' energy: -120.904 flat angles C4'-P-C4' energy: -131.172 flat angles P-C4'-P energy: -75.819 tors. eta vs tors. theta energy: -136.216 Dist. restrs. and SS energy: 19.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1715.819562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.819562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.469476 (E_RNA) where: Base-Base interactions energy: -1182.771 where: short stacking energy: -502.795 Base-Backbone interact. energy: -1.393 local terms energy: -545.305946 where: bonds (distance) C4'-P energy: -121.058 bonds (distance) P-C4' energy: -99.378 flat angles C4'-P-C4' energy: -117.428 flat angles P-C4'-P energy: -65.316 tors. eta vs tors. theta energy: -142.126 Dist. restrs. and SS energy: 13.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1551.109752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.109752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.461518 (E_RNA) where: Base-Base interactions energy: -1057.783 where: short stacking energy: -447.609 Base-Backbone interact. energy: -0.070 local terms energy: -519.608788 where: bonds (distance) C4'-P energy: -122.914 bonds (distance) P-C4' energy: -107.796 flat angles C4'-P-C4' energy: -97.386 flat angles P-C4'-P energy: -78.209 tors. eta vs tors. theta energy: -113.304 Dist. restrs. and SS energy: 26.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1591.866766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.866766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.410081 (E_RNA) where: Base-Base interactions energy: -1116.655 where: short stacking energy: -458.749 Base-Backbone interact. energy: 6.605 local terms energy: -504.359362 where: bonds (distance) C4'-P energy: -98.678 bonds (distance) P-C4' energy: -89.731 flat angles C4'-P-C4' energy: -112.618 flat angles P-C4'-P energy: -69.482 tors. eta vs tors. theta energy: -133.851 Dist. restrs. and SS energy: 22.543 (S_DIST_RNA) chem. 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: -1334.041559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.041559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.353611 (E_RNA) where: Base-Base interactions energy: -919.638 where: short stacking energy: -376.055 Base-Backbone interact. energy: -2.498 local terms energy: -452.217617 where: bonds (distance) C4'-P energy: -103.769 bonds (distance) P-C4' energy: -95.156 flat angles C4'-P-C4' energy: -109.062 flat angles P-C4'-P energy: -53.112 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 40.312 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2139.306357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.306357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.125413 (E_RNA) where: Base-Base interactions energy: -1456.228 where: short stacking energy: -645.161 Base-Backbone interact. energy: -1.075 local terms energy: -695.822348 where: bonds (distance) C4'-P energy: -141.816 bonds (distance) P-C4' energy: -133.375 flat angles C4'-P-C4' energy: -146.547 flat angles P-C4'-P energy: -96.977 tors. eta vs tors. theta energy: -177.107 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: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1961.739485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.739485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.586828 (E_RNA) where: Base-Base interactions energy: -1324.099 where: short stacking energy: -571.724 Base-Backbone interact. energy: -2.294 local terms energy: -655.194419 where: bonds (distance) C4'-P energy: -133.134 bonds (distance) P-C4' energy: -132.764 flat angles C4'-P-C4' energy: -144.531 flat angles P-C4'-P energy: -93.792 tors. eta vs tors. theta energy: -150.974 Dist. restrs. and SS energy: 19.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1960.752736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.752736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.383737 (E_RNA) where: Base-Base interactions energy: -1352.261 where: short stacking energy: -575.162 Base-Backbone interact. energy: -0.796 local terms energy: -617.326931 where: bonds (distance) C4'-P energy: -119.706 bonds (distance) P-C4' energy: -133.032 flat angles C4'-P-C4' energy: -118.860 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -163.959 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1875.722311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.722311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.836722 (E_RNA) where: Base-Base interactions energy: -1254.130 where: short stacking energy: -550.716 Base-Backbone interact. energy: 0.484 local terms energy: -632.190630 where: bonds (distance) C4'-P energy: -122.693 bonds (distance) P-C4' energy: -123.972 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -89.790 tors. eta vs tors. theta energy: -156.974 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1779.128464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.128464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.466949 (E_RNA) where: Base-Base interactions energy: -1199.220 where: short stacking energy: -489.850 Base-Backbone interact. energy: -0.042 local terms energy: -597.204697 where: bonds (distance) C4'-P energy: -127.561 bonds (distance) P-C4' energy: -126.759 flat angles C4'-P-C4' energy: -131.188 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -123.758 Dist. restrs. and SS energy: 17.338 (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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1817.377657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.377657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.503017 (E_RNA) where: Base-Base interactions energy: -1264.207 where: short stacking energy: -530.654 Base-Backbone interact. energy: 6.025 local terms energy: -573.320941 where: bonds (distance) C4'-P energy: -111.023 bonds (distance) P-C4' energy: -116.126 flat angles C4'-P-C4' energy: -130.314 flat angles P-C4'-P energy: -82.837 tors. eta vs tors. theta energy: -133.020 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1677.294311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.294311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.298331 (E_RNA) where: Base-Base interactions energy: -1153.077 where: short stacking energy: -477.812 Base-Backbone interact. energy: -2.713 local terms energy: -536.508356 where: bonds (distance) C4'-P energy: -114.447 bonds (distance) P-C4' energy: -120.621 flat angles C4'-P-C4' energy: -106.921 flat angles P-C4'-P energy: -69.524 tors. eta vs tors. theta energy: -124.995 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1697.466585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.466585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.191760 (E_RNA) where: Base-Base interactions energy: -1175.876 where: short stacking energy: -490.323 Base-Backbone interact. energy: -3.949 local terms energy: -536.366449 where: bonds (distance) C4'-P energy: -111.005 bonds (distance) P-C4' energy: -109.105 flat angles C4'-P-C4' energy: -117.197 flat angles P-C4'-P energy: -73.905 tors. eta vs tors. theta energy: -125.155 Dist. restrs. and SS energy: 18.725 (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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1486.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.071945 (E_RNA) where: Base-Base interactions energy: -1060.475 where: short stacking energy: -458.149 Base-Backbone interact. energy: -1.188 local terms energy: -452.408852 where: bonds (distance) C4'-P energy: -88.457 bonds (distance) P-C4' energy: -82.106 flat angles C4'-P-C4' energy: -106.200 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -126.423 Dist. restrs. and SS energy: 28.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1494.071741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.071741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.025851 (E_RNA) where: Base-Base interactions energy: -1035.294 where: short stacking energy: -429.741 Base-Backbone interact. energy: 0.326 local terms energy: -480.057832 where: bonds (distance) C4'-P energy: -106.759 bonds (distance) P-C4' energy: -90.536 flat angles C4'-P-C4' energy: -113.166 flat angles P-C4'-P energy: -61.778 tors. eta vs tors. theta energy: -107.819 Dist. restrs. and SS energy: 20.954 (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: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2168.622863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.622863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.411937 (E_RNA) where: Base-Base interactions energy: -1489.859 where: short stacking energy: -650.682 Base-Backbone interact. energy: 0.583 local terms energy: -697.135860 where: bonds (distance) C4'-P energy: -121.617 bonds (distance) P-C4' energy: -137.002 flat angles C4'-P-C4' energy: -155.426 flat angles P-C4'-P energy: -95.538 tors. eta vs tors. theta energy: -187.552 Dist. restrs. and SS energy: 17.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2000.275778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.275778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.680590 (E_RNA) where: Base-Base interactions energy: -1373.247 where: short stacking energy: -611.145 Base-Backbone interact. energy: 2.595 local terms energy: -649.029268 where: bonds (distance) C4'-P energy: -122.126 bonds (distance) P-C4' energy: -136.568 flat angles C4'-P-C4' energy: -130.191 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -169.418 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: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1978.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.485916 (E_RNA) where: Base-Base interactions energy: -1383.771 where: short stacking energy: -602.817 Base-Backbone interact. energy: -1.154 local terms energy: -600.561167 where: bonds (distance) C4'-P energy: -120.816 bonds (distance) P-C4' energy: -105.904 flat angles C4'-P-C4' energy: -129.646 flat angles P-C4'-P energy: -87.749 tors. eta vs tors. theta energy: -156.446 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1882.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.184873 (E_RNA) where: Base-Base interactions energy: -1310.148 where: short stacking energy: -551.949 Base-Backbone interact. energy: -0.024 local terms energy: -591.013062 where: bonds (distance) C4'-P energy: -108.626 bonds (distance) P-C4' energy: -125.733 flat angles C4'-P-C4' energy: -133.258 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -143.642 Dist. restrs. and SS energy: 18.704 (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: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -1873.029622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.029622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.461109 (E_RNA) where: Base-Base interactions energy: -1285.544 where: short stacking energy: -547.390 Base-Backbone interact. energy: -0.625 local terms energy: -602.292378 where: bonds (distance) C4'-P energy: -116.395 bonds (distance) P-C4' energy: -116.972 flat angles C4'-P-C4' energy: -135.705 flat angles P-C4'-P energy: -77.207 tors. eta vs tors. theta energy: -156.013 Dist. restrs. and SS energy: 15.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1709.580076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.580076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.676867 (E_RNA) where: Base-Base interactions energy: -1181.813 where: short stacking energy: -509.580 Base-Backbone interact. energy: 1.964 local terms energy: -549.828151 where: bonds (distance) C4'-P energy: -117.636 bonds (distance) P-C4' energy: -111.448 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -62.361 tors. eta vs tors. theta energy: -128.653 Dist. restrs. and SS energy: 20.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1661.156039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.156039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.652463 (E_RNA) where: Base-Base interactions energy: -1134.015 where: short stacking energy: -482.923 Base-Backbone interact. energy: -2.349 local terms energy: -541.287849 where: bonds (distance) C4'-P energy: -111.543 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -129.616 flat angles P-C4'-P energy: -73.578 tors. eta vs tors. theta energy: -139.993 Dist. restrs. and SS energy: 16.496 (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: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1621.600055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.600055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.144259 (E_RNA) where: Base-Base interactions energy: -1149.109 where: short stacking energy: -499.888 Base-Backbone interact. energy: -1.500 local terms energy: -484.535121 where: bonds (distance) C4'-P energy: -85.734 bonds (distance) P-C4' energy: -99.088 flat angles C4'-P-C4' energy: -106.559 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -128.745 Dist. restrs. and SS energy: 13.544 (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: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1539.240751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.240751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.774089 (E_RNA) where: Base-Base interactions energy: -1070.865 where: short stacking energy: -471.250 Base-Backbone interact. energy: 0.075 local terms energy: -490.984632 where: bonds (distance) C4'-P energy: -105.225 bonds (distance) P-C4' energy: -100.872 flat angles C4'-P-C4' energy: -99.060 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -122.069 Dist. restrs. and SS energy: 22.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1444.652559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.652559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.608597 (E_RNA) where: Base-Base interactions energy: -1021.573 where: short stacking energy: -417.234 Base-Backbone interact. energy: -2.318 local terms energy: -446.718034 where: bonds (distance) C4'-P energy: -82.773 bonds (distance) P-C4' energy: -116.831 flat angles C4'-P-C4' energy: -95.965 flat angles P-C4'-P energy: -41.826 tors. eta vs tors. theta energy: -109.324 Dist. restrs. and SS energy: 25.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2151.086356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.086356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.915215 (E_RNA) where: Base-Base interactions energy: -1476.839 where: short stacking energy: -637.420 Base-Backbone interact. energy: 2.326 local terms energy: -689.402075 where: bonds (distance) C4'-P energy: -124.360 bonds (distance) P-C4' energy: -149.584 flat angles C4'-P-C4' energy: -133.813 flat angles P-C4'-P energy: -96.011 tors. eta vs tors. theta energy: -185.633 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2004.834986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.834986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.719473 (E_RNA) where: Base-Base interactions energy: -1355.996 where: short stacking energy: -595.867 Base-Backbone interact. energy: -0.525 local terms energy: -666.199213 where: bonds (distance) C4'-P energy: -127.155 bonds (distance) P-C4' energy: -132.579 flat angles C4'-P-C4' energy: -134.833 flat angles P-C4'-P energy: -104.072 tors. eta vs tors. theta energy: -167.560 Dist. restrs. and SS energy: 17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1953.740687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.740687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.799944 (E_RNA) where: Base-Base interactions energy: -1327.869 where: short stacking energy: -543.926 Base-Backbone interact. energy: -2.521 local terms energy: -635.409451 where: bonds (distance) C4'-P energy: -132.002 bonds (distance) P-C4' energy: -116.637 flat angles C4'-P-C4' energy: -142.384 flat angles P-C4'-P energy: -80.340 tors. eta vs tors. theta energy: -164.046 Dist. restrs. and SS energy: 12.059 (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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1930.899540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.899540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.805959 (E_RNA) where: Base-Base interactions energy: -1341.394 where: short stacking energy: -565.577 Base-Backbone interact. energy: -0.831 local terms energy: -604.580470 where: bonds (distance) C4'-P energy: -106.508 bonds (distance) P-C4' energy: -120.187 flat angles C4'-P-C4' energy: -135.867 flat angles P-C4'-P energy: -78.927 tors. eta vs tors. theta energy: -163.092 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: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1818.958408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.958408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.363303 (E_RNA) where: Base-Base interactions energy: -1257.092 where: short stacking energy: -513.973 Base-Backbone interact. energy: -1.606 local terms energy: -568.665607 where: bonds (distance) C4'-P energy: -115.316 bonds (distance) P-C4' energy: -116.050 flat angles C4'-P-C4' energy: -120.738 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -133.555 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: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -1756.059391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.059391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.161920 (E_RNA) where: Base-Base interactions energy: -1194.666 where: short stacking energy: -504.302 Base-Backbone interact. energy: -2.467 local terms energy: -571.028894 where: bonds (distance) C4'-P energy: -105.943 bonds (distance) P-C4' energy: -108.612 flat angles C4'-P-C4' energy: -126.896 flat angles P-C4'-P energy: -92.361 tors. eta vs tors. theta energy: -137.217 Dist. restrs. and SS energy: 12.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1656.506737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.506737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.060288 (E_RNA) where: Base-Base interactions energy: -1170.119 where: short stacking energy: -503.843 Base-Backbone interact. energy: 1.896 local terms energy: -513.837375 where: bonds (distance) C4'-P energy: -92.001 bonds (distance) P-C4' energy: -107.926 flat angles C4'-P-C4' energy: -117.761 flat angles P-C4'-P energy: -75.863 tors. eta vs tors. theta energy: -120.287 Dist. restrs. and SS energy: 25.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1677.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.868965 (E_RNA) where: Base-Base interactions energy: -1167.499 where: short stacking energy: -491.058 Base-Backbone interact. energy: 0.352 local terms energy: -520.721652 where: bonds (distance) C4'-P energy: -102.219 bonds (distance) P-C4' energy: -113.810 flat angles C4'-P-C4' energy: -107.907 flat angles P-C4'-P energy: -61.975 tors. eta vs tors. theta energy: -134.810 Dist. restrs. and SS energy: 10.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1607.164310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.164310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.370068 (E_RNA) where: Base-Base interactions energy: -1104.786 where: short stacking energy: -450.782 Base-Backbone interact. energy: -2.492 local terms energy: -521.092040 where: bonds (distance) C4'-P energy: -95.597 bonds (distance) P-C4' energy: -109.883 flat angles C4'-P-C4' energy: -108.584 flat angles P-C4'-P energy: -83.138 tors. eta vs tors. theta energy: -123.890 Dist. restrs. and SS energy: 21.206 (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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1416.275077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.275077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.483958 (E_RNA) where: Base-Base interactions energy: -995.550 where: short stacking energy: -387.114 Base-Backbone interact. energy: -2.142 local terms energy: -445.792162 where: bonds (distance) C4'-P energy: -83.346 bonds (distance) P-C4' energy: -87.960 flat angles C4'-P-C4' energy: -110.238 flat angles P-C4'-P energy: -67.983 tors. eta vs tors. theta energy: -96.264 Dist. restrs. and SS energy: 27.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2139.344581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.344581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.007046 (E_RNA) where: Base-Base interactions energy: -1481.604 where: short stacking energy: -662.110 Base-Backbone interact. energy: -1.204 local terms energy: -669.198741 where: bonds (distance) C4'-P energy: -123.774 bonds (distance) P-C4' energy: -125.045 flat angles C4'-P-C4' energy: -139.969 flat angles P-C4'-P energy: -104.100 tors. eta vs tors. theta energy: -176.311 Dist. restrs. and SS energy: 12.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2011.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.721928 (E_RNA) where: Base-Base interactions energy: -1411.820 where: short stacking energy: -594.968 Base-Backbone interact. energy: -2.702 local terms energy: -612.199690 where: bonds (distance) C4'-P energy: -121.369 bonds (distance) P-C4' energy: -110.645 flat angles C4'-P-C4' energy: -128.853 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -170.550 Dist. restrs. and SS energy: 15.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1996.975995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.248278 (E_RNA) where: Base-Base interactions energy: -1370.790 where: short stacking energy: -591.167 Base-Backbone interact. energy: 0.478 local terms energy: -640.936987 where: bonds (distance) C4'-P energy: -134.938 bonds (distance) P-C4' energy: -105.753 flat angles C4'-P-C4' energy: -145.702 flat angles P-C4'-P energy: -87.282 tors. eta vs tors. theta energy: -167.262 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1953.179062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.179062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.990616 (E_RNA) where: Base-Base interactions energy: -1358.290 where: short stacking energy: -591.269 Base-Backbone interact. energy: -1.377 local terms energy: -603.324142 where: bonds (distance) C4'-P energy: -117.396 bonds (distance) P-C4' energy: -101.793 flat angles C4'-P-C4' energy: -141.062 flat angles P-C4'-P energy: -74.794 tors. eta vs tors. theta energy: -168.279 Dist. restrs. and SS energy: 9.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1775.706493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.706493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.558168 (E_RNA) where: Base-Base interactions energy: -1251.644 where: short stacking energy: -528.277 Base-Backbone interact. energy: -1.121 local terms energy: -542.793107 where: bonds (distance) C4'-P energy: -113.232 bonds (distance) P-C4' energy: -120.049 flat angles C4'-P-C4' energy: -101.417 flat angles P-C4'-P energy: -71.189 tors. eta vs tors. theta energy: -136.906 Dist. restrs. and SS energy: 19.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1751.000875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.000875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.704006 (E_RNA) where: Base-Base interactions energy: -1209.477 where: short stacking energy: -533.190 Base-Backbone interact. energy: 0.424 local terms energy: -568.650922 where: bonds (distance) C4'-P energy: -118.215 bonds (distance) P-C4' energy: -112.890 flat angles C4'-P-C4' energy: -128.712 flat angles P-C4'-P energy: -69.195 tors. eta vs tors. theta energy: -139.640 Dist. restrs. and SS energy: 26.703 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1679.200683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.200683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.052317 (E_RNA) where: Base-Base interactions energy: -1150.077 where: short stacking energy: -463.693 Base-Backbone interact. energy: -1.347 local terms energy: -550.628822 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -112.697 flat angles P-C4'-P energy: -75.677 tors. eta vs tors. theta energy: -139.113 Dist. restrs. and SS energy: 22.852 (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: 4 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1693.667390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.667390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.720257 (E_RNA) where: Base-Base interactions energy: -1194.644 where: short stacking energy: -515.588 Base-Backbone interact. energy: 6.663 local terms energy: -526.739368 where: bonds (distance) C4'-P energy: -90.495 bonds (distance) P-C4' energy: -112.378 flat angles C4'-P-C4' energy: -108.229 flat angles P-C4'-P energy: -74.478 tors. eta vs tors. theta energy: -141.159 Dist. restrs. and SS energy: 21.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1651.452850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.452850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.702947 (E_RNA) where: Base-Base interactions energy: -1132.585 where: short stacking energy: -465.500 Base-Backbone interact. energy: 3.840 local terms energy: -546.957171 where: bonds (distance) C4'-P energy: -94.738 bonds (distance) P-C4' energy: -114.792 flat angles C4'-P-C4' energy: -122.751 flat angles P-C4'-P energy: -85.354 tors. eta vs tors. theta energy: -129.322 Dist. restrs. and SS energy: 24.250 (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: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1425.721778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.721778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.335029 (E_RNA) where: Base-Base interactions energy: -1007.092 where: short stacking energy: -365.561 Base-Backbone interact. energy: -1.801 local terms energy: -449.442015 where: bonds (distance) C4'-P energy: -98.778 bonds (distance) P-C4' energy: -98.657 flat angles C4'-P-C4' energy: -94.068 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -91.173 Dist. restrs. and SS energy: 32.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2153.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.819346 (E_RNA) where: Base-Base interactions energy: -1478.791 where: short stacking energy: -651.964 Base-Backbone interact. energy: -1.088 local terms energy: -690.940705 where: bonds (distance) C4'-P energy: -128.002 bonds (distance) P-C4' energy: -134.203 flat angles C4'-P-C4' energy: -151.052 flat angles P-C4'-P energy: -95.603 tors. eta vs tors. theta energy: -182.080 Dist. restrs. and SS energy: 17.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2058.543011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.543011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.783762 (E_RNA) where: Base-Base interactions energy: -1414.528 where: short stacking energy: -605.726 Base-Backbone interact. energy: -1.450 local terms energy: -659.805196 where: bonds (distance) C4'-P energy: -132.574 bonds (distance) P-C4' energy: -119.188 flat angles C4'-P-C4' energy: -137.788 flat angles P-C4'-P energy: -81.442 tors. eta vs tors. theta energy: -188.814 Dist. restrs. and SS energy: 17.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1994.412493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.412493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.227610 (E_RNA) where: Base-Base interactions energy: -1386.738 where: short stacking energy: -620.570 Base-Backbone interact. energy: -0.237 local terms energy: -623.252185 where: bonds (distance) C4'-P energy: -105.467 bonds (distance) P-C4' energy: -125.171 flat angles C4'-P-C4' energy: -126.365 flat angles P-C4'-P energy: -97.324 tors. eta vs tors. theta energy: -168.926 Dist. restrs. and SS energy: 15.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1935.868728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.868728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.733238 (E_RNA) where: Base-Base interactions energy: -1315.086 where: short stacking energy: -570.632 Base-Backbone interact. energy: -1.079 local terms energy: -640.568120 where: bonds (distance) C4'-P energy: -117.260 bonds (distance) P-C4' energy: -129.638 flat angles C4'-P-C4' energy: -135.361 flat angles P-C4'-P energy: -101.160 tors. eta vs tors. theta energy: -157.150 Dist. restrs. and SS energy: 20.865 (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: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1803.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.027390 (E_RNA) where: Base-Base interactions energy: -1244.575 where: short stacking energy: -533.597 Base-Backbone interact. energy: 2.599 local terms energy: -573.052140 where: bonds (distance) C4'-P energy: -105.817 bonds (distance) P-C4' energy: -111.705 flat angles C4'-P-C4' energy: -129.369 flat angles P-C4'-P energy: -85.338 tors. eta vs tors. theta energy: -140.824 Dist. restrs. and SS energy: 11.861 (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: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -1764.825569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.825569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.707859 (E_RNA) where: Base-Base interactions energy: -1230.455 where: short stacking energy: -517.669 Base-Backbone interact. energy: 2.801 local terms energy: -561.053220 where: bonds (distance) C4'-P energy: -103.263 bonds (distance) P-C4' energy: -98.454 flat angles C4'-P-C4' energy: -132.805 flat angles P-C4'-P energy: -89.358 tors. eta vs tors. theta energy: -137.173 Dist. restrs. and SS energy: 23.882 (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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1692.654185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.654185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.381302 (E_RNA) where: Base-Base interactions energy: -1172.145 where: short stacking energy: -530.273 Base-Backbone interact. energy: -0.188 local terms energy: -541.048274 where: bonds (distance) C4'-P energy: -103.581 bonds (distance) P-C4' energy: -114.091 flat angles C4'-P-C4' energy: -111.749 flat angles P-C4'-P energy: -61.484 tors. eta vs tors. theta energy: -150.143 Dist. restrs. and SS energy: 20.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1610.587321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.587321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.170338 (E_RNA) where: Base-Base interactions energy: -1148.492 where: short stacking energy: -484.928 Base-Backbone interact. energy: -1.030 local terms energy: -477.647895 where: bonds (distance) C4'-P energy: -98.001 bonds (distance) P-C4' energy: -100.938 flat angles C4'-P-C4' energy: -95.626 flat angles P-C4'-P energy: -56.907 tors. eta vs tors. theta energy: -126.177 Dist. restrs. and SS energy: 16.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1625.566175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.566175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.095979 (E_RNA) where: Base-Base interactions energy: -1134.239 where: short stacking energy: -442.859 Base-Backbone interact. energy: -2.632 local terms energy: -507.224810 where: bonds (distance) C4'-P energy: -121.360 bonds (distance) P-C4' energy: -107.576 flat angles C4'-P-C4' energy: -114.316 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -114.419 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: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1374.370112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.370112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.793593 (E_RNA) where: Base-Base interactions energy: -954.728 where: short stacking energy: -376.555 Base-Backbone interact. energy: -1.286 local terms energy: -461.779152 where: bonds (distance) C4'-P energy: -111.852 bonds (distance) P-C4' energy: -103.347 flat angles C4'-P-C4' energy: -120.413 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -78.044 Dist. restrs. and SS energy: 43.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2207.722002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.722002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.313838 (E_RNA) where: Base-Base interactions energy: -1522.552 where: short stacking energy: -694.186 Base-Backbone interact. energy: -1.510 local terms energy: -702.251629 where: bonds (distance) C4'-P energy: -119.926 bonds (distance) P-C4' energy: -142.728 flat angles C4'-P-C4' energy: -143.055 flat angles P-C4'-P energy: -104.766 tors. eta vs tors. theta energy: -191.777 Dist. restrs. and SS energy: 18.592 (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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2121.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.536587 (E_RNA) where: Base-Base interactions energy: -1462.720 where: short stacking energy: -641.368 Base-Backbone interact. energy: -2.004 local terms energy: -669.811873 where: bonds (distance) C4'-P energy: -122.371 bonds (distance) P-C4' energy: -126.235 flat angles C4'-P-C4' energy: -142.709 flat angles P-C4'-P energy: -87.549 tors. eta vs tors. theta energy: -190.949 Dist. restrs. and SS energy: 13.059 (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: 22 Temperature: 1.000000 Total energy: -2054.597681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.597681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.589057 (E_RNA) where: Base-Base interactions energy: -1427.708 where: short stacking energy: -633.596 Base-Backbone interact. energy: -1.356 local terms energy: -638.525341 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -129.299 flat angles C4'-P-C4' energy: -127.065 flat angles P-C4'-P energy: -92.637 tors. eta vs tors. theta energy: -181.828 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1997.820360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.820360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.878803 (E_RNA) where: Base-Base interactions energy: -1387.047 where: short stacking energy: -573.762 Base-Backbone interact. energy: -0.578 local terms energy: -628.254286 where: bonds (distance) C4'-P energy: -113.080 bonds (distance) P-C4' energy: -128.978 flat angles C4'-P-C4' energy: -139.379 flat angles P-C4'-P energy: -80.799 tors. eta vs tors. theta energy: -166.019 Dist. restrs. and SS energy: 18.058 (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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1789.850461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.850461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.983528 (E_RNA) where: Base-Base interactions energy: -1250.589 where: short stacking energy: -529.917 Base-Backbone interact. energy: 1.880 local terms energy: -555.273959 where: bonds (distance) C4'-P energy: -103.885 bonds (distance) P-C4' energy: -111.295 flat angles C4'-P-C4' energy: -125.452 flat angles P-C4'-P energy: -69.899 tors. eta vs tors. theta energy: -144.742 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1806.138275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.138275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.917107 (E_RNA) where: Base-Base interactions energy: -1245.341 where: short stacking energy: -535.759 Base-Backbone interact. energy: -1.806 local terms energy: -571.770500 where: bonds (distance) C4'-P energy: -112.410 bonds (distance) P-C4' energy: -106.027 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -76.314 tors. eta vs tors. theta energy: -152.400 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: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1773.269687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.269687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.829582 (E_RNA) where: Base-Base interactions energy: -1206.099 where: short stacking energy: -533.215 Base-Backbone interact. energy: 0.659 local terms energy: -591.389673 where: bonds (distance) C4'-P energy: -102.009 bonds (distance) P-C4' energy: -120.278 flat angles C4'-P-C4' energy: -136.431 flat angles P-C4'-P energy: -84.393 tors. eta vs tors. theta energy: -148.278 Dist. restrs. and SS energy: 23.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1639.342578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.342578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.991296 (E_RNA) where: Base-Base interactions energy: -1126.696 where: short stacking energy: -479.108 Base-Backbone interact. energy: -2.168 local terms energy: -543.128000 where: bonds (distance) C4'-P energy: -93.588 bonds (distance) P-C4' energy: -119.606 flat angles C4'-P-C4' energy: -126.572 flat angles P-C4'-P energy: -82.566 tors. eta vs tors. theta energy: -120.795 Dist. restrs. and SS energy: 32.649 (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: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1635.162150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.926025 (E_RNA) where: Base-Base interactions energy: -1141.321 where: short stacking energy: -483.980 Base-Backbone interact. energy: 0.399 local terms energy: -512.004318 where: bonds (distance) C4'-P energy: -103.986 bonds (distance) P-C4' energy: -90.373 flat angles C4'-P-C4' energy: -115.599 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -133.038 Dist. restrs. and SS energy: 17.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1463.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.689571 (E_RNA) where: Base-Base interactions energy: -1023.136 where: short stacking energy: -443.088 Base-Backbone interact. energy: -4.172 local terms energy: -467.382447 where: bonds (distance) C4'-P energy: -99.997 bonds (distance) P-C4' energy: -86.524 flat angles C4'-P-C4' energy: -104.721 flat angles P-C4'-P energy: -59.374 tors. eta vs tors. theta energy: -116.767 Dist. restrs. and SS energy: 31.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2179.507533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.507533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.743597 (E_RNA) where: Base-Base interactions energy: -1508.538 where: short stacking energy: -660.653 Base-Backbone interact. energy: 2.090 local terms energy: -697.295805 where: bonds (distance) C4'-P energy: -119.883 bonds (distance) P-C4' energy: -134.114 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -106.921 tors. eta vs tors. theta energy: -193.977 Dist. restrs. and SS energy: 24.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2103.581289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.581289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.970585 (E_RNA) where: Base-Base interactions energy: -1451.882 where: short stacking energy: -627.620 Base-Backbone interact. energy: -2.352 local terms energy: -660.736196 where: bonds (distance) C4'-P energy: -123.774 bonds (distance) P-C4' energy: -129.286 flat angles C4'-P-C4' energy: -129.597 flat angles P-C4'-P energy: -100.532 tors. eta vs tors. theta energy: -177.547 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: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2046.328670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.328670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.298650 (E_RNA) where: Base-Base interactions energy: -1394.810 where: short stacking energy: -580.820 Base-Backbone interact. energy: -1.420 local terms energy: -663.068452 where: bonds (distance) C4'-P energy: -129.462 bonds (distance) P-C4' energy: -131.314 flat angles C4'-P-C4' energy: -125.179 flat angles P-C4'-P energy: -94.895 tors. eta vs tors. theta energy: -182.218 Dist. restrs. and SS energy: 12.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2025.549138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.549138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.460437 (E_RNA) where: Base-Base interactions energy: -1395.631 where: short stacking energy: -614.398 Base-Backbone interact. energy: -1.384 local terms energy: -648.445110 where: bonds (distance) C4'-P energy: -121.079 bonds (distance) P-C4' energy: -106.947 flat angles C4'-P-C4' energy: -143.847 flat angles P-C4'-P energy: -93.730 tors. eta vs tors. theta energy: -182.842 Dist. restrs. and SS energy: 19.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1781.567061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.567061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.926781 (E_RNA) where: Base-Base interactions energy: -1236.167 where: short stacking energy: -525.587 Base-Backbone interact. energy: 1.971 local terms energy: -566.731584 where: bonds (distance) C4'-P energy: -108.020 bonds (distance) P-C4' energy: -115.291 flat angles C4'-P-C4' energy: -118.868 flat angles P-C4'-P energy: -86.182 tors. eta vs tors. theta energy: -138.369 Dist. restrs. and SS energy: 19.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1820.381241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.381241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.100412 (E_RNA) where: Base-Base interactions energy: -1255.790 where: short stacking energy: -557.465 Base-Backbone interact. energy: 1.971 local terms energy: -580.281173 where: bonds (distance) C4'-P energy: -118.649 bonds (distance) P-C4' energy: -95.466 flat angles C4'-P-C4' energy: -130.842 flat angles P-C4'-P energy: -76.999 tors. eta vs tors. theta energy: -158.325 Dist. restrs. and SS energy: 13.719 (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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1753.464247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.429444 (E_RNA) where: Base-Base interactions energy: -1205.078 where: short stacking energy: -524.309 Base-Backbone interact. energy: 1.028 local terms energy: -570.379369 where: bonds (distance) C4'-P energy: -101.910 bonds (distance) P-C4' energy: -117.426 flat angles C4'-P-C4' energy: -118.982 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -146.529 Dist. restrs. and SS energy: 20.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1734.784770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.784770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.669143 (E_RNA) where: Base-Base interactions energy: -1199.125 where: short stacking energy: -496.463 Base-Backbone interact. energy: -0.635 local terms energy: -545.909165 where: bonds (distance) C4'-P energy: -108.586 bonds (distance) P-C4' energy: -103.741 flat angles C4'-P-C4' energy: -120.414 flat angles P-C4'-P energy: -74.616 tors. eta vs tors. theta energy: -138.552 Dist. restrs. and SS energy: 10.884 (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: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1590.508819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.623692 (E_RNA) where: Base-Base interactions energy: -1127.399 where: short stacking energy: -473.123 Base-Backbone interact. energy: -0.066 local terms energy: -475.159349 where: bonds (distance) C4'-P energy: -100.200 bonds (distance) P-C4' energy: -94.021 flat angles C4'-P-C4' energy: -113.771 flat angles P-C4'-P energy: -50.757 tors. eta vs tors. theta energy: -116.411 Dist. restrs. and SS energy: 12.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1523.514492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.514492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.284319 (E_RNA) where: Base-Base interactions energy: -1056.085 where: short stacking energy: -436.309 Base-Backbone interact. energy: -2.500 local terms energy: -484.699129 where: bonds (distance) C4'-P energy: -99.121 bonds (distance) P-C4' energy: -84.436 flat angles C4'-P-C4' energy: -107.297 flat angles P-C4'-P energy: -79.771 tors. eta vs tors. theta energy: -114.073 Dist. restrs. and SS energy: 19.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2132.933524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.933524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.879938 (E_RNA) where: Base-Base interactions energy: -1473.569 where: short stacking energy: -676.933 Base-Backbone interact. energy: 0.215 local terms energy: -673.526596 where: bonds (distance) C4'-P energy: -122.431 bonds (distance) P-C4' energy: -132.162 flat angles C4'-P-C4' energy: -144.632 flat angles P-C4'-P energy: -91.777 tors. eta vs tors. theta energy: -182.524 Dist. restrs. and SS energy: 13.946 (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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2091.260608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.260608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.207967 (E_RNA) where: Base-Base interactions energy: -1452.821 where: short stacking energy: -617.377 Base-Backbone interact. energy: -1.282 local terms energy: -652.104634 where: bonds (distance) C4'-P energy: -120.558 bonds (distance) P-C4' energy: -135.218 flat angles C4'-P-C4' energy: -131.601 flat angles P-C4'-P energy: -84.241 tors. eta vs tors. theta energy: -180.486 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2043.847421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.847421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.548024 (E_RNA) where: Base-Base interactions energy: -1407.277 where: short stacking energy: -599.813 Base-Backbone interact. energy: -1.351 local terms energy: -647.919871 where: bonds (distance) C4'-P energy: -128.748 bonds (distance) P-C4' energy: -105.394 flat angles C4'-P-C4' energy: -141.847 flat angles P-C4'-P energy: -94.961 tors. eta vs tors. theta energy: -176.970 Dist. restrs. and SS energy: 12.701 (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: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1998.257378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.257378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.479752 (E_RNA) where: Base-Base interactions energy: -1379.736 where: short stacking energy: -594.955 Base-Backbone interact. energy: 1.684 local terms energy: -638.427721 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -121.767 flat angles C4'-P-C4' energy: -135.081 flat angles P-C4'-P energy: -78.956 tors. eta vs tors. theta energy: -179.650 Dist. restrs. and SS energy: 18.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1895.838973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.838973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.914057 (E_RNA) where: Base-Base interactions energy: -1299.775 where: short stacking energy: -560.532 Base-Backbone interact. energy: -3.059 local terms energy: -606.079939 where: bonds (distance) C4'-P energy: -108.872 bonds (distance) P-C4' energy: -119.356 flat angles C4'-P-C4' energy: -134.234 flat angles P-C4'-P energy: -76.086 tors. eta vs tors. theta energy: -167.532 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -1728.677652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.677652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.323184 (E_RNA) where: Base-Base interactions energy: -1220.153 where: short stacking energy: -489.988 Base-Backbone interact. energy: -2.429 local terms energy: -519.741020 where: bonds (distance) C4'-P energy: -98.684 bonds (distance) P-C4' energy: -98.909 flat angles C4'-P-C4' energy: -116.108 flat angles P-C4'-P energy: -85.076 tors. eta vs tors. theta energy: -120.964 Dist. restrs. and SS energy: 13.646 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1721.784803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.784803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.443264 (E_RNA) where: Base-Base interactions energy: -1195.319 where: short stacking energy: -513.335 Base-Backbone interact. energy: -1.408 local terms energy: -549.715833 where: bonds (distance) C4'-P energy: -100.822 bonds (distance) P-C4' energy: -115.932 flat angles C4'-P-C4' energy: -118.595 flat angles P-C4'-P energy: -69.797 tors. eta vs tors. theta energy: -144.569 Dist. restrs. and SS energy: 24.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1733.206295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.206295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.623225 (E_RNA) where: Base-Base interactions energy: -1202.770 where: short stacking energy: -490.320 Base-Backbone interact. energy: -0.928 local terms energy: -541.925998 where: bonds (distance) C4'-P energy: -88.858 bonds (distance) P-C4' energy: -113.406 flat angles C4'-P-C4' energy: -124.160 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -140.924 Dist. restrs. and SS energy: 12.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1582.267640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.267640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.248958 (E_RNA) where: Base-Base interactions energy: -1099.858 where: short stacking energy: -448.602 Base-Backbone interact. energy: -1.164 local terms energy: -497.226908 where: bonds (distance) C4'-P energy: -91.357 bonds (distance) P-C4' energy: -99.885 flat angles C4'-P-C4' energy: -118.430 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -123.146 Dist. restrs. and SS energy: 15.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1563.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.992402 (E_RNA) where: Base-Base interactions energy: -1070.553 where: short stacking energy: -454.449 Base-Backbone interact. energy: -0.772 local terms energy: -508.668103 where: bonds (distance) C4'-P energy: -96.830 bonds (distance) P-C4' energy: -97.314 flat angles C4'-P-C4' energy: -104.309 flat angles P-C4'-P energy: -86.329 tors. eta vs tors. theta energy: -123.887 Dist. restrs. and SS energy: 16.601 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2160.481818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.481818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.994070 (E_RNA) where: Base-Base interactions energy: -1508.483 where: short stacking energy: -674.737 Base-Backbone interact. energy: -1.028 local terms energy: -665.483316 where: bonds (distance) C4'-P energy: -114.095 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -137.226 flat angles P-C4'-P energy: -97.516 tors. eta vs tors. theta energy: -187.624 Dist. restrs. and SS energy: 14.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2117.112093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.112093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.884856 (E_RNA) where: Base-Base interactions energy: -1481.083 where: short stacking energy: -646.807 Base-Backbone interact. energy: 1.668 local terms energy: -652.470485 where: bonds (distance) C4'-P energy: -102.319 bonds (distance) P-C4' energy: -126.977 flat angles C4'-P-C4' energy: -142.758 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -185.660 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2024.869929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.869929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.852399 (E_RNA) where: Base-Base interactions energy: -1377.764 where: short stacking energy: -594.280 Base-Backbone interact. energy: -1.052 local terms energy: -661.035948 where: bonds (distance) C4'-P energy: -124.009 bonds (distance) P-C4' energy: -131.431 flat angles C4'-P-C4' energy: -135.038 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -183.588 Dist. restrs. and SS energy: 14.982 (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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1979.655347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.655347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.759864 (E_RNA) where: Base-Base interactions energy: -1373.648 where: short stacking energy: -610.884 Base-Backbone interact. energy: -0.596 local terms energy: -624.515841 where: bonds (distance) C4'-P energy: -119.594 bonds (distance) P-C4' energy: -123.425 flat angles C4'-P-C4' energy: -127.984 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -177.441 Dist. restrs. and SS energy: 19.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1925.966323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.966323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.829772 (E_RNA) where: Base-Base interactions energy: -1350.535 where: short stacking energy: -566.282 Base-Backbone interact. energy: -1.833 local terms energy: -584.461465 where: bonds (distance) C4'-P energy: -109.890 bonds (distance) P-C4' energy: -113.344 flat angles C4'-P-C4' energy: -120.065 flat angles P-C4'-P energy: -75.416 tors. eta vs tors. theta energy: -165.746 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1778.922494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.922494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.354008 (E_RNA) where: Base-Base interactions energy: -1219.509 where: short stacking energy: -551.624 Base-Backbone interact. energy: -3.660 local terms energy: -575.185151 where: bonds (distance) C4'-P energy: -109.916 bonds (distance) P-C4' energy: -112.911 flat angles C4'-P-C4' energy: -124.899 flat angles P-C4'-P energy: -84.980 tors. eta vs tors. theta energy: -142.479 Dist. restrs. and SS energy: 19.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -1670.943087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.943087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.382146 (E_RNA) where: Base-Base interactions energy: -1155.015 where: short stacking energy: -483.627 Base-Backbone interact. energy: -3.614 local terms energy: -533.753399 where: bonds (distance) C4'-P energy: -98.998 bonds (distance) P-C4' energy: -117.022 flat angles C4'-P-C4' energy: -111.052 flat angles P-C4'-P energy: -76.734 tors. eta vs tors. theta energy: -129.948 Dist. restrs. and SS energy: 21.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1718.985863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.985863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.246055 (E_RNA) where: Base-Base interactions energy: -1201.296 where: short stacking energy: -537.697 Base-Backbone interact. energy: 0.514 local terms energy: -536.464451 where: bonds (distance) C4'-P energy: -107.558 bonds (distance) P-C4' energy: -98.412 flat angles C4'-P-C4' energy: -120.328 flat angles P-C4'-P energy: -70.461 tors. eta vs tors. theta energy: -139.705 Dist. restrs. and SS energy: 18.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1626.969918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.969918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.307742 (E_RNA) where: Base-Base interactions energy: -1151.376 where: short stacking energy: -461.007 Base-Backbone interact. energy: -1.589 local terms energy: -497.342794 where: bonds (distance) C4'-P energy: -80.775 bonds (distance) P-C4' energy: -102.776 flat angles C4'-P-C4' energy: -116.041 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -145.994 Dist. restrs. and SS energy: 23.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1484.093820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.093820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.215477 (E_RNA) where: Base-Base interactions energy: -1052.297 where: short stacking energy: -423.390 Base-Backbone interact. energy: 1.010 local terms energy: -459.927729 where: bonds (distance) C4'-P energy: -93.021 bonds (distance) P-C4' energy: -96.509 flat angles C4'-P-C4' energy: -110.187 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -100.297 Dist. restrs. and SS energy: 27.122 (S_DIST_RNA) chem. 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: -2158.361651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.361651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.957154 (E_RNA) where: Base-Base interactions energy: -1473.040 where: short stacking energy: -660.340 Base-Backbone interact. energy: 3.226 local terms energy: -700.143730 where: bonds (distance) C4'-P energy: -133.540 bonds (distance) P-C4' energy: -138.836 flat angles C4'-P-C4' energy: -141.695 flat angles P-C4'-P energy: -101.899 tors. eta vs tors. theta energy: -184.173 Dist. restrs. and SS energy: 11.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2137.167084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.167084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.489916 (E_RNA) where: Base-Base interactions energy: -1483.905 where: short stacking energy: -629.331 Base-Backbone interact. energy: -0.274 local terms energy: -671.310931 where: bonds (distance) C4'-P energy: -118.394 bonds (distance) P-C4' energy: -127.717 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -91.185 tors. eta vs tors. theta energy: -183.012 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: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2030.944612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.944612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.447049 (E_RNA) where: Base-Base interactions energy: -1397.658 where: short stacking energy: -587.680 Base-Backbone interact. energy: 0.228 local terms energy: -650.017589 where: bonds (distance) C4'-P energy: -114.360 bonds (distance) P-C4' energy: -119.537 flat angles C4'-P-C4' energy: -150.341 flat angles P-C4'-P energy: -89.491 tors. eta vs tors. theta energy: -176.289 Dist. restrs. and SS energy: 16.502 (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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1994.763324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.763324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.385499 (E_RNA) where: Base-Base interactions energy: -1370.860 where: short stacking energy: -600.634 Base-Backbone interact. energy: -2.711 local terms energy: -638.814884 where: bonds (distance) C4'-P energy: -107.236 bonds (distance) P-C4' energy: -123.068 flat angles C4'-P-C4' energy: -136.923 flat angles P-C4'-P energy: -93.311 tors. eta vs tors. theta energy: -178.278 Dist. restrs. and SS energy: 17.622 (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: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1929.859762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.859762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.570287 (E_RNA) where: Base-Base interactions energy: -1309.439 where: short stacking energy: -586.304 Base-Backbone interact. energy: -0.744 local terms energy: -636.387267 where: bonds (distance) C4'-P energy: -120.363 bonds (distance) P-C4' energy: -119.522 flat angles C4'-P-C4' energy: -134.841 flat angles P-C4'-P energy: -93.460 tors. eta vs tors. theta energy: -168.202 Dist. restrs. and SS energy: 16.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1808.214579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.214579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.938771 (E_RNA) where: Base-Base interactions energy: -1282.782 where: short stacking energy: -535.505 Base-Backbone interact. energy: -4.364 local terms energy: -539.793479 where: bonds (distance) C4'-P energy: -101.991 bonds (distance) P-C4' energy: -99.608 flat angles C4'-P-C4' energy: -119.436 flat angles P-C4'-P energy: -72.075 tors. eta vs tors. theta energy: -146.684 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: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1703.425724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.425724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.625797 (E_RNA) where: Base-Base interactions energy: -1197.335 where: short stacking energy: -517.969 Base-Backbone interact. energy: 1.263 local terms energy: -526.553578 where: bonds (distance) C4'-P energy: -85.379 bonds (distance) P-C4' energy: -87.539 flat angles C4'-P-C4' energy: -134.273 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -137.524 Dist. restrs. and SS energy: 19.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1652.439870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.439870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.257885 (E_RNA) where: Base-Base interactions energy: -1174.725 where: short stacking energy: -492.188 Base-Backbone interact. energy: -1.794 local terms energy: -494.738716 where: bonds (distance) C4'-P energy: -96.861 bonds (distance) P-C4' energy: -90.713 flat angles C4'-P-C4' energy: -98.804 flat angles P-C4'-P energy: -75.126 tors. eta vs tors. theta energy: -133.234 Dist. restrs. and SS energy: 18.818 (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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1529.271801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.271801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.587857 (E_RNA) where: Base-Base interactions energy: -1058.211 where: short stacking energy: -407.856 Base-Backbone interact. energy: 0.761 local terms energy: -497.137574 where: bonds (distance) C4'-P energy: -100.902 bonds (distance) P-C4' energy: -103.620 flat angles C4'-P-C4' energy: -114.845 flat angles P-C4'-P energy: -69.311 tors. eta vs tors. theta energy: -108.461 Dist. restrs. and SS energy: 25.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1547.528381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.528381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.996784 (E_RNA) where: Base-Base interactions energy: -1099.099 where: short stacking energy: -444.429 Base-Backbone interact. energy: 1.134 local terms energy: -469.031999 where: bonds (distance) C4'-P energy: -99.659 bonds (distance) P-C4' energy: -112.070 flat angles C4'-P-C4' energy: -93.584 flat angles P-C4'-P energy: -60.872 tors. eta vs tors. theta energy: -102.847 Dist. restrs. and SS energy: 19.468 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2169.329437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.329437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.578358 (E_RNA) where: Base-Base interactions energy: -1517.997 where: short stacking energy: -650.114 Base-Backbone interact. energy: 0.559 local terms energy: -665.139694 where: bonds (distance) C4'-P energy: -127.084 bonds (distance) P-C4' energy: -132.447 flat angles C4'-P-C4' energy: -134.679 flat angles P-C4'-P energy: -88.811 tors. eta vs tors. theta energy: -182.119 Dist. restrs. and SS energy: 13.249 (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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2134.001915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.001915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.999371 (E_RNA) where: Base-Base interactions energy: -1487.159 where: short stacking energy: -647.648 Base-Backbone interact. energy: -3.094 local terms energy: -661.746490 where: bonds (distance) C4'-P energy: -122.674 bonds (distance) P-C4' energy: -134.006 flat angles C4'-P-C4' energy: -136.511 flat angles P-C4'-P energy: -83.315 tors. eta vs tors. theta energy: -185.241 Dist. restrs. and SS energy: 17.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2059.233278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.233278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.654351 (E_RNA) where: Base-Base interactions energy: -1432.650 where: short stacking energy: -629.189 Base-Backbone interact. energy: -0.479 local terms energy: -639.525151 where: bonds (distance) C4'-P energy: -119.028 bonds (distance) P-C4' energy: -115.985 flat angles C4'-P-C4' energy: -129.877 flat angles P-C4'-P energy: -91.894 tors. eta vs tors. theta energy: -182.742 Dist. restrs. and SS energy: 13.421 (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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1984.732327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.732327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.188182 (E_RNA) where: Base-Base interactions energy: -1370.809 where: short stacking energy: -589.763 Base-Backbone interact. energy: -0.238 local terms energy: -620.140809 where: bonds (distance) C4'-P energy: -110.898 bonds (distance) P-C4' energy: -122.038 flat angles C4'-P-C4' energy: -127.315 flat angles P-C4'-P energy: -77.437 tors. eta vs tors. theta energy: -182.453 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -1942.251008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.251008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.331870 (E_RNA) where: Base-Base interactions energy: -1318.526 where: short stacking energy: -577.179 Base-Backbone interact. energy: 1.254 local terms energy: -638.059137 where: bonds (distance) C4'-P energy: -115.122 bonds (distance) P-C4' energy: -132.703 flat angles C4'-P-C4' energy: -132.856 flat angles P-C4'-P energy: -87.300 tors. eta vs tors. theta energy: -170.078 Dist. restrs. and SS energy: 13.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1865.296682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.296682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.045240 (E_RNA) where: Base-Base interactions energy: -1303.159 where: short stacking energy: -557.672 Base-Backbone interact. energy: 3.797 local terms energy: -585.683594 where: bonds (distance) C4'-P energy: -116.500 bonds (distance) P-C4' energy: -98.814 flat angles C4'-P-C4' energy: -129.639 flat angles P-C4'-P energy: -85.492 tors. eta vs tors. theta energy: -155.238 Dist. restrs. and SS energy: 19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1744.079178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.079178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.533985 (E_RNA) where: Base-Base interactions energy: -1193.666 where: short stacking energy: -500.161 Base-Backbone interact. energy: -2.059 local terms energy: -565.809788 where: bonds (distance) C4'-P energy: -113.034 bonds (distance) P-C4' energy: -111.208 flat angles C4'-P-C4' energy: -115.843 flat angles P-C4'-P energy: -64.797 tors. eta vs tors. theta energy: -160.929 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1701.788588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.788588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.727899 (E_RNA) where: Base-Base interactions energy: -1183.108 where: short stacking energy: -483.129 Base-Backbone interact. energy: 1.663 local terms energy: -537.282749 where: bonds (distance) C4'-P energy: -111.625 bonds (distance) P-C4' energy: -103.639 flat angles C4'-P-C4' energy: -130.560 flat angles P-C4'-P energy: -63.024 tors. eta vs tors. theta energy: -128.435 Dist. restrs. and SS energy: 16.939 (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: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1587.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.905173 (E_RNA) where: Base-Base interactions energy: -1160.691 where: short stacking energy: -460.790 Base-Backbone interact. energy: -0.560 local terms energy: -441.654158 where: bonds (distance) C4'-P energy: -84.901 bonds (distance) P-C4' energy: -83.702 flat angles C4'-P-C4' energy: -109.987 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -113.671 Dist. restrs. and SS energy: 14.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1608.964208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.990233 (E_RNA) where: Base-Base interactions energy: -1108.660 where: short stacking energy: -456.841 Base-Backbone interact. energy: -1.497 local terms energy: -516.833027 where: bonds (distance) C4'-P energy: -105.183 bonds (distance) P-C4' energy: -103.553 flat angles C4'-P-C4' energy: -111.032 flat angles P-C4'-P energy: -68.341 tors. eta vs tors. theta energy: -128.724 Dist. restrs. and SS energy: 18.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2182.980173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.980173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.216651 (E_RNA) where: Base-Base interactions energy: -1481.804 where: short stacking energy: -656.094 Base-Backbone interact. energy: -2.473 local terms energy: -711.939366 where: bonds (distance) C4'-P energy: -142.626 bonds (distance) P-C4' energy: -125.150 flat angles C4'-P-C4' energy: -150.646 flat angles P-C4'-P energy: -99.012 tors. eta vs tors. theta energy: -194.504 Dist. restrs. and SS energy: 13.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2117.522968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.522968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.147725 (E_RNA) where: Base-Base interactions energy: -1457.337 where: short stacking energy: -621.275 Base-Backbone interact. energy: -1.516 local terms energy: -670.295306 where: bonds (distance) C4'-P energy: -121.134 bonds (distance) P-C4' energy: -140.994 flat angles C4'-P-C4' energy: -135.920 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -174.299 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2060.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.305526 (E_RNA) where: Base-Base interactions energy: -1423.103 where: short stacking energy: -619.728 Base-Backbone interact. energy: -2.353 local terms energy: -645.849897 where: bonds (distance) C4'-P energy: -105.116 bonds (distance) P-C4' energy: -124.671 flat angles C4'-P-C4' energy: -145.299 flat angles P-C4'-P energy: -92.010 tors. eta vs tors. theta energy: -178.754 Dist. restrs. and SS energy: 10.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2048.633366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.633366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.104476 (E_RNA) where: Base-Base interactions energy: -1369.665 where: short stacking energy: -618.067 Base-Backbone interact. energy: -2.828 local terms energy: -693.611315 where: bonds (distance) C4'-P energy: -119.670 bonds (distance) P-C4' energy: -133.005 flat angles C4'-P-C4' energy: -134.302 flat angles P-C4'-P energy: -113.861 tors. eta vs tors. theta energy: -192.774 Dist. restrs. and SS energy: 17.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1908.067631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.067631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.087481 (E_RNA) where: Base-Base interactions energy: -1345.054 where: short stacking energy: -573.232 Base-Backbone interact. energy: 2.580 local terms energy: -578.613635 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -137.809 flat angles P-C4'-P energy: -94.730 tors. eta vs tors. theta energy: -144.599 Dist. restrs. and SS energy: 13.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1847.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.123099 (E_RNA) where: Base-Base interactions energy: -1291.380 where: short stacking energy: -548.871 Base-Backbone interact. energy: 7.335 local terms energy: -586.078543 where: bonds (distance) C4'-P energy: -106.171 bonds (distance) P-C4' energy: -111.910 flat angles C4'-P-C4' energy: -131.288 flat angles P-C4'-P energy: -80.801 tors. eta vs tors. theta energy: -155.910 Dist. restrs. and SS energy: 22.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -1729.291427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.291427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.021664 (E_RNA) where: Base-Base interactions energy: -1193.670 where: short stacking energy: -514.298 Base-Backbone interact. energy: -3.704 local terms energy: -546.647745 where: bonds (distance) C4'-P energy: -109.626 bonds (distance) P-C4' energy: -104.158 flat angles C4'-P-C4' energy: -112.211 flat angles P-C4'-P energy: -71.534 tors. eta vs tors. theta energy: -149.119 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: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1672.514292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.514292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.228280 (E_RNA) where: Base-Base interactions energy: -1152.709 where: short stacking energy: -475.100 Base-Backbone interact. energy: 3.135 local terms energy: -552.653506 where: bonds (distance) C4'-P energy: -99.109 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -127.945 flat angles P-C4'-P energy: -73.328 tors. eta vs tors. theta energy: -126.968 Dist. restrs. and SS energy: 29.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1623.813822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.813822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.986780 (E_RNA) where: Base-Base interactions energy: -1131.480 where: short stacking energy: -484.388 Base-Backbone interact. energy: -0.603 local terms energy: -519.903512 where: bonds (distance) C4'-P energy: -93.686 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -107.593 flat angles P-C4'-P energy: -69.536 tors. eta vs tors. theta energy: -133.864 Dist. restrs. and SS energy: 28.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1578.208919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.208919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.235247 (E_RNA) where: Base-Base interactions energy: -1086.994 where: short stacking energy: -448.919 Base-Backbone interact. energy: -4.522 local terms energy: -499.719281 where: bonds (distance) C4'-P energy: -104.934 bonds (distance) P-C4' energy: -110.559 flat angles C4'-P-C4' energy: -84.498 flat angles P-C4'-P energy: -63.924 tors. eta vs tors. theta energy: -135.803 Dist. restrs. and SS energy: 13.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2169.548229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.548229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.437129 (E_RNA) where: Base-Base interactions energy: -1518.244 where: short stacking energy: -661.449 Base-Backbone interact. energy: -5.269 local terms energy: -665.923664 where: bonds (distance) C4'-P energy: -111.110 bonds (distance) P-C4' energy: -145.934 flat angles C4'-P-C4' energy: -146.043 flat angles P-C4'-P energy: -86.945 tors. eta vs tors. theta energy: -175.891 Dist. restrs. and SS energy: 19.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2151.735128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.735128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.127590 (E_RNA) where: Base-Base interactions energy: -1518.108 where: short stacking energy: -649.783 Base-Backbone interact. energy: -1.428 local terms energy: -647.591084 where: bonds (distance) C4'-P energy: -129.553 bonds (distance) P-C4' energy: -117.855 flat angles C4'-P-C4' energy: -136.688 flat angles P-C4'-P energy: -86.060 tors. eta vs tors. theta energy: -177.435 Dist. restrs. and SS energy: 15.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2082.298561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.298561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.540434 (E_RNA) where: Base-Base interactions energy: -1439.560 where: short stacking energy: -620.661 Base-Backbone interact. energy: -2.790 local terms energy: -648.189741 where: bonds (distance) C4'-P energy: -120.836 bonds (distance) P-C4' energy: -124.673 flat angles C4'-P-C4' energy: -129.503 flat angles P-C4'-P energy: -93.767 tors. eta vs tors. theta energy: -179.411 Dist. restrs. and SS energy: 8.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2025.380618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.380618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.165151 (E_RNA) where: Base-Base interactions energy: -1375.533 where: short stacking energy: -629.823 Base-Backbone interact. energy: -2.550 local terms energy: -664.082156 where: bonds (distance) C4'-P energy: -134.638 bonds (distance) P-C4' energy: -111.692 flat angles C4'-P-C4' energy: -137.179 flat angles P-C4'-P energy: -85.031 tors. eta vs tors. theta energy: -195.543 Dist. restrs. and SS energy: 16.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1896.542706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.217116 (E_RNA) where: Base-Base interactions energy: -1305.606 where: short stacking energy: -556.892 Base-Backbone interact. energy: 0.256 local terms energy: -609.867542 where: bonds (distance) C4'-P energy: -127.837 bonds (distance) P-C4' energy: -109.234 flat angles C4'-P-C4' energy: -134.327 flat angles P-C4'-P energy: -83.496 tors. eta vs tors. theta energy: -154.974 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: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1856.221550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.221550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.370695 (E_RNA) where: Base-Base interactions energy: -1311.577 where: short stacking energy: -552.501 Base-Backbone interact. energy: 1.874 local terms energy: -568.668443 where: bonds (distance) C4'-P energy: -96.627 bonds (distance) P-C4' energy: -93.599 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -80.638 tors. eta vs tors. theta energy: -160.089 Dist. restrs. and SS energy: 22.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1751.434422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.434422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.556018 (E_RNA) where: Base-Base interactions energy: -1199.661 where: short stacking energy: -497.147 Base-Backbone interact. energy: -1.087 local terms energy: -562.808212 where: bonds (distance) C4'-P energy: -106.489 bonds (distance) P-C4' energy: -118.259 flat angles C4'-P-C4' energy: -132.591 flat angles P-C4'-P energy: -57.155 tors. eta vs tors. theta energy: -148.314 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1648.356573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.356573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.098150 (E_RNA) where: Base-Base interactions energy: -1171.560 where: short stacking energy: -464.512 Base-Backbone interact. energy: -1.966 local terms energy: -491.572696 where: bonds (distance) C4'-P energy: -94.570 bonds (distance) P-C4' energy: -102.305 flat angles C4'-P-C4' energy: -109.690 flat angles P-C4'-P energy: -55.162 tors. eta vs tors. theta energy: -129.846 Dist. restrs. and SS energy: 16.742 (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: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1605.612897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.612897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.572675 (E_RNA) where: Base-Base interactions energy: -1135.961 where: short stacking energy: -466.702 Base-Backbone interact. energy: -0.768 local terms energy: -493.844014 where: bonds (distance) C4'-P energy: -108.818 bonds (distance) P-C4' energy: -91.689 flat angles C4'-P-C4' energy: -123.381 flat angles P-C4'-P energy: -46.455 tors. eta vs tors. theta energy: -123.501 Dist. restrs. and SS energy: 24.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1542.677659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.677659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.244261 (E_RNA) where: Base-Base interactions energy: -1075.026 where: short stacking energy: -439.307 Base-Backbone interact. energy: 3.416 local terms energy: -494.633523 where: bonds (distance) C4'-P energy: -89.163 bonds (distance) P-C4' energy: -112.715 flat angles C4'-P-C4' energy: -108.745 flat angles P-C4'-P energy: -72.142 tors. eta vs tors. theta energy: -111.868 Dist. restrs. and SS energy: 23.567 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2213.035577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.035577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.110692 (E_RNA) where: Base-Base interactions energy: -1540.532 where: short stacking energy: -661.690 Base-Backbone interact. energy: -2.191 local terms energy: -683.387297 where: bonds (distance) C4'-P energy: -131.591 bonds (distance) P-C4' energy: -135.586 flat angles C4'-P-C4' energy: -144.704 flat angles P-C4'-P energy: -77.868 tors. eta vs tors. theta energy: -193.638 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2136.779413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.779413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.515351 (E_RNA) where: Base-Base interactions energy: -1505.759 where: short stacking energy: -665.606 Base-Backbone interact. energy: -1.806 local terms energy: -649.950513 where: bonds (distance) C4'-P energy: -113.398 bonds (distance) P-C4' energy: -121.081 flat angles C4'-P-C4' energy: -134.042 flat angles P-C4'-P energy: -94.184 tors. eta vs tors. theta energy: -187.246 Dist. restrs. and SS energy: 20.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2104.495632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.495632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.647166 (E_RNA) where: Base-Base interactions energy: -1467.205 where: short stacking energy: -662.354 Base-Backbone interact. energy: 0.549 local terms energy: -651.991202 where: bonds (distance) C4'-P energy: -118.526 bonds (distance) P-C4' energy: -117.266 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -94.006 tors. eta vs tors. theta energy: -191.801 Dist. restrs. and SS energy: 14.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1991.448728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.448728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.266731 (E_RNA) where: Base-Base interactions energy: -1375.755 where: short stacking energy: -605.311 Base-Backbone interact. energy: -0.064 local terms energy: -633.448209 where: bonds (distance) C4'-P energy: -107.209 bonds (distance) P-C4' energy: -119.596 flat angles C4'-P-C4' energy: -133.353 flat angles P-C4'-P energy: -87.185 tors. eta vs tors. theta energy: -186.105 Dist. restrs. and SS energy: 17.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1891.199546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.199546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.743134 (E_RNA) where: Base-Base interactions energy: -1315.415 where: short stacking energy: -540.517 Base-Backbone interact. energy: 0.368 local terms energy: -591.696042 where: bonds (distance) C4'-P energy: -115.495 bonds (distance) P-C4' energy: -115.064 flat angles C4'-P-C4' energy: -129.175 flat angles P-C4'-P energy: -79.513 tors. eta vs tors. theta energy: -152.449 Dist. restrs. and SS energy: 15.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1895.649378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.649378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.947987 (E_RNA) where: Base-Base interactions energy: -1327.954 where: short stacking energy: -585.920 Base-Backbone interact. energy: -1.210 local terms energy: -580.784809 where: bonds (distance) C4'-P energy: -99.764 bonds (distance) P-C4' energy: -105.497 flat angles C4'-P-C4' energy: -127.142 flat angles P-C4'-P energy: -82.695 tors. eta vs tors. theta energy: -165.686 Dist. restrs. and SS energy: 14.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1802.933717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.933717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.887674 (E_RNA) where: Base-Base interactions energy: -1252.268 where: short stacking energy: -523.818 Base-Backbone interact. energy: -2.352 local terms energy: -565.268300 where: bonds (distance) C4'-P energy: -108.969 bonds (distance) P-C4' energy: -122.297 flat angles C4'-P-C4' energy: -111.534 flat angles P-C4'-P energy: -71.395 tors. eta vs tors. theta energy: -151.073 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: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1705.746180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.746180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.571039 (E_RNA) where: Base-Base interactions energy: -1202.230 where: short stacking energy: -489.922 Base-Backbone interact. energy: 0.459 local terms energy: -516.799979 where: bonds (distance) C4'-P energy: -97.283 bonds (distance) P-C4' energy: -111.417 flat angles C4'-P-C4' energy: -112.379 flat angles P-C4'-P energy: -70.869 tors. eta vs tors. theta energy: -124.852 Dist. restrs. and SS energy: 12.825 (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: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1636.059346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.059346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.306702 (E_RNA) where: Base-Base interactions energy: -1134.537 where: short stacking energy: -466.313 Base-Backbone interact. energy: -0.157 local terms energy: -513.612784 where: bonds (distance) C4'-P energy: -114.891 bonds (distance) P-C4' energy: -117.626 flat angles C4'-P-C4' energy: -108.037 flat angles P-C4'-P energy: -60.368 tors. eta vs tors. theta energy: -112.691 Dist. restrs. and SS energy: 12.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1604.890148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.890148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.879602 (E_RNA) where: Base-Base interactions energy: -1115.721 where: short stacking energy: -474.084 Base-Backbone interact. energy: 0.432 local terms energy: -507.591005 where: bonds (distance) C4'-P energy: -96.172 bonds (distance) P-C4' energy: -90.150 flat angles C4'-P-C4' energy: -113.436 flat angles P-C4'-P energy: -75.664 tors. eta vs tors. theta energy: -132.168 Dist. restrs. and SS energy: 17.989 (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: 31 Temperature: 0.900000 Total energy: -2211.387979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.387979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.110605 (E_RNA) where: Base-Base interactions energy: -1532.228 where: short stacking energy: -650.141 Base-Backbone interact. energy: -1.131 local terms energy: -694.751383 where: bonds (distance) C4'-P energy: -140.031 bonds (distance) P-C4' energy: -125.065 flat angles C4'-P-C4' energy: -138.254 flat angles P-C4'-P energy: -95.884 tors. eta vs tors. theta energy: -195.518 Dist. restrs. and SS energy: 16.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2144.871767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.871767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.656644 (E_RNA) where: Base-Base interactions energy: -1508.014 where: short stacking energy: -670.414 Base-Backbone interact. energy: 1.679 local terms energy: -666.322165 where: bonds (distance) C4'-P energy: -113.443 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -147.869 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -192.362 Dist. restrs. and SS energy: 27.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2063.392204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.392204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.569462 (E_RNA) where: Base-Base interactions energy: -1435.224 where: short stacking energy: -624.410 Base-Backbone interact. energy: -1.413 local terms energy: -639.932521 where: bonds (distance) C4'-P energy: -116.661 bonds (distance) P-C4' energy: -111.047 flat angles C4'-P-C4' energy: -140.306 flat angles P-C4'-P energy: -87.570 tors. eta vs tors. theta energy: -184.348 Dist. restrs. and SS energy: 13.177 (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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1919.216574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.216574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.678986 (E_RNA) where: Base-Base interactions energy: -1349.091 where: short stacking energy: -622.210 Base-Backbone interact. energy: -3.721 local terms energy: -589.866769 where: bonds (distance) C4'-P energy: -97.182 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -79.488 tors. eta vs tors. theta energy: -176.326 Dist. restrs. and SS energy: 23.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1887.167414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.167414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.935514 (E_RNA) where: Base-Base interactions energy: -1297.133 where: short stacking energy: -584.332 Base-Backbone interact. energy: -2.139 local terms energy: -609.663466 where: bonds (distance) C4'-P energy: -113.852 bonds (distance) P-C4' energy: -109.495 flat angles C4'-P-C4' energy: -146.485 flat angles P-C4'-P energy: -75.876 tors. eta vs tors. theta energy: -163.955 Dist. restrs. and SS energy: 21.768 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1919.759085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.759085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.554608 (E_RNA) where: Base-Base interactions energy: -1355.021 where: short stacking energy: -584.579 Base-Backbone interact. energy: -0.443 local terms energy: -580.091234 where: bonds (distance) C4'-P energy: -118.186 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -129.635 flat angles P-C4'-P energy: -81.282 tors. eta vs tors. theta energy: -159.654 Dist. restrs. and SS energy: 15.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1759.871595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.871595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.929752 (E_RNA) where: Base-Base interactions energy: -1218.966 where: short stacking energy: -504.385 Base-Backbone interact. energy: 2.435 local terms energy: -561.399081 where: bonds (distance) C4'-P energy: -106.486 bonds (distance) P-C4' energy: -110.846 flat angles C4'-P-C4' energy: -125.563 flat angles P-C4'-P energy: -74.538 tors. eta vs tors. theta energy: -143.966 Dist. restrs. and SS energy: 18.058 (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: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1666.706686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.706686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.334854 (E_RNA) where: Base-Base interactions energy: -1153.249 where: short stacking energy: -486.280 Base-Backbone interact. energy: 6.281 local terms energy: -536.367067 where: bonds (distance) C4'-P energy: -104.026 bonds (distance) P-C4' energy: -106.881 flat angles C4'-P-C4' energy: -115.110 flat angles P-C4'-P energy: -76.282 tors. eta vs tors. theta energy: -134.068 Dist. restrs. and SS energy: 16.628 (S_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: -1623.898520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.898520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.171258 (E_RNA) where: Base-Base interactions energy: -1123.491 where: short stacking energy: -465.503 Base-Backbone interact. energy: -0.923 local terms energy: -515.756655 where: bonds (distance) C4'-P energy: -93.417 bonds (distance) P-C4' energy: -100.403 flat angles C4'-P-C4' energy: -122.903 flat angles P-C4'-P energy: -80.472 tors. eta vs tors. theta energy: -118.563 Dist. restrs. and SS energy: 16.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1638.097056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.097056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.140329 (E_RNA) where: Base-Base interactions energy: -1155.182 where: short stacking energy: -498.466 Base-Backbone interact. energy: 1.008 local terms energy: -504.966090 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -95.624 flat angles C4'-P-C4' energy: -108.623 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -141.461 Dist. restrs. and SS energy: 21.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2206.448212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.448212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.891703 (E_RNA) where: Base-Base interactions energy: -1536.451 where: short stacking energy: -658.209 Base-Backbone interact. energy: -3.094 local terms energy: -682.346523 where: bonds (distance) C4'-P energy: -126.332 bonds (distance) P-C4' energy: -122.643 flat angles C4'-P-C4' energy: -147.469 flat angles P-C4'-P energy: -97.157 tors. eta vs tors. theta energy: -188.746 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2143.475744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.475744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.270630 (E_RNA) where: Base-Base interactions energy: -1518.376 where: short stacking energy: -638.575 Base-Backbone interact. energy: -0.444 local terms energy: -638.450061 where: bonds (distance) C4'-P energy: -115.371 bonds (distance) P-C4' energy: -124.789 flat angles C4'-P-C4' energy: -133.343 flat angles P-C4'-P energy: -92.747 tors. eta vs tors. theta energy: -172.200 Dist. restrs. and SS energy: 13.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2061.469557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.469557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.421496 (E_RNA) where: Base-Base interactions energy: -1408.857 where: short stacking energy: -606.581 Base-Backbone interact. energy: -1.481 local terms energy: -662.083057 where: bonds (distance) C4'-P energy: -106.759 bonds (distance) P-C4' energy: -141.291 flat angles C4'-P-C4' energy: -140.545 flat angles P-C4'-P energy: -91.937 tors. eta vs tors. theta energy: -181.550 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1919.951839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.951839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.848859 (E_RNA) where: Base-Base interactions energy: -1327.452 where: short stacking energy: -582.031 Base-Backbone interact. energy: 1.143 local terms energy: -620.539042 where: bonds (distance) C4'-P energy: -104.499 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -135.028 flat angles P-C4'-P energy: -83.130 tors. eta vs tors. theta energy: -177.449 Dist. restrs. and SS energy: 26.897 (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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1960.482236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.482236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.763100 (E_RNA) where: Base-Base interactions energy: -1361.042 where: short stacking energy: -605.540 Base-Backbone interact. energy: 0.204 local terms energy: -614.925712 where: bonds (distance) C4'-P energy: -102.755 bonds (distance) P-C4' energy: -112.045 flat angles C4'-P-C4' energy: -139.205 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -174.308 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1848.859463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.859463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.921612 (E_RNA) where: Base-Base interactions energy: -1279.096 where: short stacking energy: -547.249 Base-Backbone interact. energy: -2.548 local terms energy: -583.277840 where: bonds (distance) C4'-P energy: -117.442 bonds (distance) P-C4' energy: -113.820 flat angles C4'-P-C4' energy: -127.400 flat angles P-C4'-P energy: -75.917 tors. eta vs tors. theta energy: -148.699 Dist. restrs. and SS energy: 16.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1726.488418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.488418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.483948 (E_RNA) where: Base-Base interactions energy: -1200.885 where: short stacking energy: -518.444 Base-Backbone interact. energy: -1.489 local terms energy: -537.109982 where: bonds (distance) C4'-P energy: -97.645 bonds (distance) P-C4' energy: -100.663 flat angles C4'-P-C4' energy: -108.896 flat angles P-C4'-P energy: -90.017 tors. eta vs tors. theta energy: -139.888 Dist. restrs. and SS energy: 12.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1668.634141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.634141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.658535 (E_RNA) where: Base-Base interactions energy: -1156.934 where: short stacking energy: -481.178 Base-Backbone interact. energy: 1.871 local terms energy: -528.595782 where: bonds (distance) C4'-P energy: -110.519 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -113.339 flat angles P-C4'-P energy: -69.345 tors. eta vs tors. theta energy: -126.289 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1634.408519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.408519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.713272 (E_RNA) where: Base-Base interactions energy: -1149.496 where: short stacking energy: -478.066 Base-Backbone interact. energy: -1.320 local terms energy: -497.897884 where: bonds (distance) C4'-P energy: -111.222 bonds (distance) P-C4' energy: -94.688 flat angles C4'-P-C4' energy: -100.468 flat angles P-C4'-P energy: -68.171 tors. eta vs tors. theta energy: -123.349 Dist. restrs. and SS energy: 14.305 (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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1566.842242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.842242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.595023 (E_RNA) where: Base-Base interactions energy: -1099.271 where: short stacking energy: -465.021 Base-Backbone interact. energy: 6.146 local terms energy: -496.470141 where: bonds (distance) C4'-P energy: -103.883 bonds (distance) P-C4' energy: -85.190 flat angles C4'-P-C4' energy: -119.384 flat angles P-C4'-P energy: -68.831 tors. eta vs tors. theta energy: -119.183 Dist. restrs. and SS energy: 22.753 (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: 33 Temperature: 0.900000 Total energy: -2192.789361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.452597 (E_RNA) where: Base-Base interactions energy: -1513.882 where: short stacking energy: -655.484 Base-Backbone interact. energy: -1.125 local terms energy: -697.445954 where: bonds (distance) C4'-P energy: -136.928 bonds (distance) P-C4' energy: -132.306 flat angles C4'-P-C4' energy: -148.620 flat angles P-C4'-P energy: -90.173 tors. eta vs tors. theta energy: -189.419 Dist. restrs. and SS energy: 19.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2118.213150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.213150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.202091 (E_RNA) where: Base-Base interactions energy: -1486.537 where: short stacking energy: -633.865 Base-Backbone interact. energy: 2.795 local terms energy: -644.459813 where: bonds (distance) C4'-P energy: -104.050 bonds (distance) P-C4' energy: -125.449 flat angles C4'-P-C4' energy: -137.431 flat angles P-C4'-P energy: -92.391 tors. eta vs tors. theta energy: -185.139 Dist. restrs. and SS energy: 9.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2104.938474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.938474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.201885 (E_RNA) where: Base-Base interactions energy: -1460.650 where: short stacking energy: -638.734 Base-Backbone interact. energy: -1.565 local terms energy: -656.987119 where: bonds (distance) C4'-P energy: -125.067 bonds (distance) P-C4' energy: -115.110 flat angles C4'-P-C4' energy: -139.595 flat angles P-C4'-P energy: -82.856 tors. eta vs tors. theta energy: -194.358 Dist. restrs. and SS energy: 14.263 (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: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2007.755601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.755601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.319898 (E_RNA) where: Base-Base interactions energy: -1399.190 where: short stacking energy: -616.521 Base-Backbone interact. energy: -1.480 local terms energy: -618.649732 where: bonds (distance) C4'-P energy: -106.307 bonds (distance) P-C4' energy: -116.567 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -75.067 tors. eta vs tors. theta energy: -175.297 Dist. restrs. and SS energy: 11.564 (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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1877.907787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.907787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.625613 (E_RNA) where: Base-Base interactions energy: -1303.574 where: short stacking energy: -527.999 Base-Backbone interact. energy: -2.062 local terms energy: -587.989168 where: bonds (distance) C4'-P energy: -116.225 bonds (distance) P-C4' energy: -100.660 flat angles C4'-P-C4' energy: -134.447 flat angles P-C4'-P energy: -77.173 tors. eta vs tors. theta energy: -159.484 Dist. restrs. and SS energy: 15.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1858.933152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.933152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.260310 (E_RNA) where: Base-Base interactions energy: -1304.965 where: short stacking energy: -574.460 Base-Backbone interact. energy: -1.383 local terms energy: -569.911967 where: bonds (distance) C4'-P energy: -112.992 bonds (distance) P-C4' energy: -113.215 flat angles C4'-P-C4' energy: -116.244 flat angles P-C4'-P energy: -78.274 tors. eta vs tors. theta energy: -149.188 Dist. restrs. and SS energy: 17.327 (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: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -1729.595916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.595916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.247800 (E_RNA) where: Base-Base interactions energy: -1206.211 where: short stacking energy: -505.412 Base-Backbone interact. energy: 2.173 local terms energy: -543.209975 where: bonds (distance) C4'-P energy: -96.583 bonds (distance) P-C4' energy: -92.529 flat angles C4'-P-C4' energy: -135.291 flat angles P-C4'-P energy: -76.269 tors. eta vs tors. theta energy: -142.539 Dist. restrs. and SS energy: 17.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1681.545006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.545006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.486879 (E_RNA) where: Base-Base interactions energy: -1191.804 where: short stacking energy: -511.778 Base-Backbone interact. energy: 0.738 local terms energy: -509.420930 where: bonds (distance) C4'-P energy: -87.394 bonds (distance) P-C4' energy: -101.129 flat angles C4'-P-C4' energy: -117.953 flat angles P-C4'-P energy: -59.428 tors. eta vs tors. theta energy: -143.517 Dist. restrs. and SS energy: 18.942 (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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1670.469676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.469676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.466705 (E_RNA) where: Base-Base interactions energy: -1182.667 where: short stacking energy: -485.942 Base-Backbone interact. energy: -3.222 local terms energy: -495.578390 where: bonds (distance) C4'-P energy: -97.671 bonds (distance) P-C4' energy: -88.338 flat angles C4'-P-C4' energy: -111.823 flat angles P-C4'-P energy: -61.847 tors. eta vs tors. theta energy: -135.899 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: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1582.960065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.960065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.933495 (E_RNA) where: Base-Base interactions energy: -1115.020 where: short stacking energy: -461.007 Base-Backbone interact. energy: 1.043 local terms energy: -489.956567 where: bonds (distance) C4'-P energy: -90.064 bonds (distance) P-C4' energy: -98.728 flat angles C4'-P-C4' energy: -101.794 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -121.447 Dist. restrs. and SS energy: 20.973 (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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2162.544014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.653147 (E_RNA) where: Base-Base interactions energy: -1489.354 where: short stacking energy: -670.171 Base-Backbone interact. energy: 0.737 local terms energy: -689.035446 where: bonds (distance) C4'-P energy: -125.329 bonds (distance) P-C4' energy: -131.413 flat angles C4'-P-C4' energy: -146.682 flat angles P-C4'-P energy: -86.692 tors. eta vs tors. theta energy: -198.919 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2148.201147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.201147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.134730 (E_RNA) where: Base-Base interactions energy: -1493.097 where: short stacking energy: -638.007 Base-Backbone interact. energy: 1.769 local terms energy: -670.806406 where: bonds (distance) C4'-P energy: -129.972 bonds (distance) P-C4' energy: -121.044 flat angles C4'-P-C4' energy: -137.422 flat angles P-C4'-P energy: -93.484 tors. eta vs tors. theta energy: -188.884 Dist. restrs. and SS energy: 13.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2079.774466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.774466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.618245 (E_RNA) where: Base-Base interactions energy: -1445.383 where: short stacking energy: -624.393 Base-Backbone interact. energy: -1.616 local terms energy: -649.619235 where: bonds (distance) C4'-P energy: -113.977 bonds (distance) P-C4' energy: -125.877 flat angles C4'-P-C4' energy: -136.868 flat angles P-C4'-P energy: -94.897 tors. eta vs tors. theta energy: -178.000 Dist. restrs. and SS energy: 16.844 (S_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: 34 Temperature: 1.050000 Total energy: -2039.035178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.035178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.655198 (E_RNA) where: Base-Base interactions energy: -1391.197 where: short stacking energy: -632.115 Base-Backbone interact. energy: -0.730 local terms energy: -662.727960 where: bonds (distance) C4'-P energy: -123.720 bonds (distance) P-C4' energy: -135.387 flat angles C4'-P-C4' energy: -141.396 flat angles P-C4'-P energy: -81.865 tors. eta vs tors. theta energy: -180.360 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1848.949175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.949175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.424371 (E_RNA) where: Base-Base interactions energy: -1288.694 where: short stacking energy: -560.876 Base-Backbone interact. energy: -0.033 local terms energy: -577.697968 where: bonds (distance) C4'-P energy: -116.411 bonds (distance) P-C4' energy: -111.341 flat angles C4'-P-C4' energy: -126.402 flat angles P-C4'-P energy: -77.727 tors. eta vs tors. theta energy: -145.817 Dist. restrs. and SS energy: 17.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1878.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.575480 (E_RNA) where: Base-Base interactions energy: -1298.458 where: short stacking energy: -559.073 Base-Backbone interact. energy: -1.460 local terms energy: -593.657764 where: bonds (distance) C4'-P energy: -123.326 bonds (distance) P-C4' energy: -110.212 flat angles C4'-P-C4' energy: -123.989 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -164.855 Dist. restrs. and SS energy: 15.473 (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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1831.424404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.424404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.755058 (E_RNA) where: Base-Base interactions energy: -1288.125 where: short stacking energy: -534.370 Base-Backbone interact. energy: -3.305 local terms energy: -553.324440 where: bonds (distance) C4'-P energy: -105.551 bonds (distance) P-C4' energy: -107.442 flat angles C4'-P-C4' energy: -117.292 flat angles P-C4'-P energy: -67.961 tors. eta vs tors. theta energy: -155.079 Dist. restrs. and SS energy: 13.331 (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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1645.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.186667 (E_RNA) where: Base-Base interactions energy: -1138.620 where: short stacking energy: -499.377 Base-Backbone interact. energy: -0.896 local terms energy: -525.671323 where: bonds (distance) C4'-P energy: -96.184 bonds (distance) P-C4' energy: -101.153 flat angles C4'-P-C4' energy: -123.931 flat angles P-C4'-P energy: -64.400 tors. eta vs tors. theta energy: -140.005 Dist. restrs. and SS energy: 20.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1658.603098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.603098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.070638 (E_RNA) where: Base-Base interactions energy: -1160.086 where: short stacking energy: -477.902 Base-Backbone interact. energy: -0.050 local terms energy: -520.934181 where: bonds (distance) C4'-P energy: -79.022 bonds (distance) P-C4' energy: -131.225 flat angles C4'-P-C4' energy: -112.184 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -130.336 Dist. restrs. and SS energy: 22.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1577.982662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.982662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.176362 (E_RNA) where: Base-Base interactions energy: -1094.416 where: short stacking energy: -434.293 Base-Backbone interact. energy: 1.684 local terms energy: -499.443898 where: bonds (distance) C4'-P energy: -109.784 bonds (distance) P-C4' energy: -103.238 flat angles C4'-P-C4' energy: -108.120 flat angles P-C4'-P energy: -64.956 tors. eta vs tors. theta energy: -113.346 Dist. restrs. and SS energy: 14.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2209.395254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.395254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.996455 (E_RNA) where: Base-Base interactions energy: -1535.904 where: short stacking energy: -675.582 Base-Backbone interact. energy: -1.109 local terms energy: -684.983303 where: bonds (distance) C4'-P energy: -128.805 bonds (distance) P-C4' energy: -123.620 flat angles C4'-P-C4' energy: -148.918 flat angles P-C4'-P energy: -92.405 tors. eta vs tors. theta energy: -191.235 Dist. restrs. and SS energy: 12.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2166.240188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.240188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.228803 (E_RNA) where: Base-Base interactions energy: -1503.395 where: short stacking energy: -638.208 Base-Backbone interact. energy: 0.694 local terms energy: -679.528333 where: bonds (distance) C4'-P energy: -118.148 bonds (distance) P-C4' energy: -125.731 flat angles C4'-P-C4' energy: -147.935 flat angles P-C4'-P energy: -105.836 tors. eta vs tors. theta energy: -181.879 Dist. restrs. and SS energy: 15.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2108.428961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.428961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.828024 (E_RNA) where: Base-Base interactions energy: -1454.667 where: short stacking energy: -616.988 Base-Backbone interact. energy: -3.740 local terms energy: -664.421444 where: bonds (distance) C4'-P energy: -124.282 bonds (distance) P-C4' energy: -113.444 flat angles C4'-P-C4' energy: -148.583 flat angles P-C4'-P energy: -98.322 tors. eta vs tors. theta energy: -179.790 Dist. restrs. and SS energy: 14.399 (S_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: 35 Temperature: 1.050000 Total energy: -2003.033792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.033792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.771535 (E_RNA) where: Base-Base interactions energy: -1388.229 where: short stacking energy: -621.799 Base-Backbone interact. energy: -1.677 local terms energy: -625.865243 where: bonds (distance) C4'-P energy: -106.670 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -125.863 flat angles P-C4'-P energy: -90.906 tors. eta vs tors. theta energy: -183.349 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: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1871.245057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.245057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.236215 (E_RNA) where: Base-Base interactions energy: -1285.075 where: short stacking energy: -561.130 Base-Backbone interact. energy: -0.918 local terms energy: -600.243837 where: bonds (distance) C4'-P energy: -103.697 bonds (distance) P-C4' energy: -118.717 flat angles C4'-P-C4' energy: -135.120 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -165.989 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1876.323668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.323668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.568890 (E_RNA) where: Base-Base interactions energy: -1310.910 where: short stacking energy: -558.057 Base-Backbone interact. energy: -0.400 local terms energy: -578.258757 where: bonds (distance) C4'-P energy: -112.004 bonds (distance) P-C4' energy: -113.788 flat angles C4'-P-C4' energy: -128.758 flat angles P-C4'-P energy: -67.892 tors. eta vs tors. theta energy: -155.816 Dist. restrs. and SS energy: 13.245 (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: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1764.603169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.603169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.909947 (E_RNA) where: Base-Base interactions energy: -1207.542 where: short stacking energy: -492.450 Base-Backbone interact. energy: -0.070 local terms energy: -566.297715 where: bonds (distance) C4'-P energy: -102.068 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -135.965 flat angles P-C4'-P energy: -68.554 tors. eta vs tors. theta energy: -137.137 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1670.149415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.149415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.969346 (E_RNA) where: Base-Base interactions energy: -1172.080 where: short stacking energy: -477.061 Base-Backbone interact. energy: -0.732 local terms energy: -517.156916 where: bonds (distance) C4'-P energy: -118.906 bonds (distance) P-C4' energy: -99.712 flat angles C4'-P-C4' energy: -115.085 flat angles P-C4'-P energy: -58.782 tors. eta vs tors. theta energy: -124.672 Dist. restrs. and SS energy: 19.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1630.857181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.857181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.630171 (E_RNA) where: Base-Base interactions energy: -1180.291 where: short stacking energy: -477.814 Base-Backbone interact. energy: 5.514 local terms energy: -475.853387 where: bonds (distance) C4'-P energy: -113.980 bonds (distance) P-C4' energy: -99.619 flat angles C4'-P-C4' energy: -95.255 flat angles P-C4'-P energy: -63.512 tors. eta vs tors. theta energy: -103.487 Dist. restrs. and SS energy: 19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1540.946465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.946465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.694312 (E_RNA) where: Base-Base interactions energy: -1081.212 where: short stacking energy: -455.746 Base-Backbone interact. energy: -1.127 local terms energy: -480.355540 where: bonds (distance) C4'-P energy: -78.034 bonds (distance) P-C4' energy: -102.980 flat angles C4'-P-C4' energy: -105.434 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -126.546 Dist. restrs. and SS energy: 21.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2219.815929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.815929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.699706 (E_RNA) where: Base-Base interactions energy: -1536.888 where: short stacking energy: -684.093 Base-Backbone interact. energy: -0.648 local terms energy: -698.164404 where: bonds (distance) C4'-P energy: -137.121 bonds (distance) P-C4' energy: -131.474 flat angles C4'-P-C4' energy: -138.119 flat angles P-C4'-P energy: -83.417 tors. eta vs tors. theta energy: -208.034 Dist. restrs. and SS energy: 15.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2175.634595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.634595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.352071 (E_RNA) where: Base-Base interactions energy: -1507.742 where: short stacking energy: -648.345 Base-Backbone interact. energy: -3.036 local terms energy: -679.573570 where: bonds (distance) C4'-P energy: -130.351 bonds (distance) P-C4' energy: -126.506 flat angles C4'-P-C4' energy: -142.827 flat angles P-C4'-P energy: -92.787 tors. eta vs tors. theta energy: -187.103 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2096.141101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.141101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.845520 (E_RNA) where: Base-Base interactions energy: -1434.175 where: short stacking energy: -614.182 Base-Backbone interact. energy: -1.959 local terms energy: -672.710750 where: bonds (distance) C4'-P energy: -124.158 bonds (distance) P-C4' energy: -136.859 flat angles C4'-P-C4' energy: -125.408 flat angles P-C4'-P energy: -101.674 tors. eta vs tors. theta energy: -184.611 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2071.070283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.070283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.644365 (E_RNA) where: Base-Base interactions energy: -1442.441 where: short stacking energy: -638.418 Base-Backbone interact. energy: -1.421 local terms energy: -641.782499 where: bonds (distance) C4'-P energy: -118.654 bonds (distance) P-C4' energy: -100.500 flat angles C4'-P-C4' energy: -145.543 flat angles P-C4'-P energy: -93.761 tors. eta vs tors. theta energy: -183.324 Dist. restrs. and SS energy: 14.574 (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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1906.253120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.253120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.254554 (E_RNA) where: Base-Base interactions energy: -1308.883 where: short stacking energy: -567.133 Base-Backbone interact. energy: 0.358 local terms energy: -620.729474 where: bonds (distance) C4'-P energy: -107.808 bonds (distance) P-C4' energy: -118.284 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -96.492 tors. eta vs tors. theta energy: -160.100 Dist. restrs. and SS energy: 23.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1843.548892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.548892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.475095 (E_RNA) where: Base-Base interactions energy: -1273.266 where: short stacking energy: -560.610 Base-Backbone interact. energy: -2.111 local terms energy: -588.097694 where: bonds (distance) C4'-P energy: -99.842 bonds (distance) P-C4' energy: -116.148 flat angles C4'-P-C4' energy: -131.478 flat angles P-C4'-P energy: -77.257 tors. eta vs tors. theta energy: -163.372 Dist. restrs. and SS energy: 19.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1789.006434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.006434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.669567 (E_RNA) where: Base-Base interactions energy: -1255.613 where: short stacking energy: -511.971 Base-Backbone interact. energy: 1.246 local terms energy: -546.302584 where: bonds (distance) C4'-P energy: -95.808 bonds (distance) P-C4' energy: -113.739 flat angles C4'-P-C4' energy: -120.387 flat angles P-C4'-P energy: -78.340 tors. eta vs tors. theta energy: -138.029 Dist. restrs. and SS energy: 11.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1728.038783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.038783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.939101 (E_RNA) where: Base-Base interactions energy: -1240.335 where: short stacking energy: -509.072 Base-Backbone interact. energy: 0.904 local terms energy: -506.508302 where: bonds (distance) C4'-P energy: -89.278 bonds (distance) P-C4' energy: -98.790 flat angles C4'-P-C4' energy: -129.266 flat angles P-C4'-P energy: -58.031 tors. eta vs tors. theta energy: -131.143 Dist. restrs. and SS energy: 17.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1625.273232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.273232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.789244 (E_RNA) where: Base-Base interactions energy: -1128.981 where: short stacking energy: -481.406 Base-Backbone interact. energy: -2.005 local terms energy: -519.803519 where: bonds (distance) C4'-P energy: -94.229 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -108.342 flat angles P-C4'-P energy: -65.157 tors. eta vs tors. theta energy: -147.526 Dist. restrs. and SS energy: 25.516 (S_DIST_RNA) chem. 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: -1525.969279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.969279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.070369 (E_RNA) where: Base-Base interactions energy: -1044.970 where: short stacking energy: -442.509 Base-Backbone interact. energy: 1.861 local terms energy: -506.960994 where: bonds (distance) C4'-P energy: -104.429 bonds (distance) P-C4' energy: -110.780 flat angles C4'-P-C4' energy: -109.735 flat angles P-C4'-P energy: -55.311 tors. eta vs tors. theta energy: -126.707 Dist. restrs. and SS energy: 24.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2207.614673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.614673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.832243 (E_RNA) where: Base-Base interactions energy: -1526.524 where: short stacking energy: -652.094 Base-Backbone interact. energy: -0.458 local terms energy: -690.849904 where: bonds (distance) C4'-P energy: -124.208 bonds (distance) P-C4' energy: -133.709 flat angles C4'-P-C4' energy: -139.057 flat angles P-C4'-P energy: -103.307 tors. eta vs tors. theta energy: -190.569 Dist. restrs. and SS energy: 10.218 (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: 37 Temperature: 0.950000 Total energy: -2151.989318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.989318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.660179 (E_RNA) where: Base-Base interactions energy: -1496.810 where: short stacking energy: -651.391 Base-Backbone interact. energy: -2.627 local terms energy: -664.223676 where: bonds (distance) C4'-P energy: -129.027 bonds (distance) P-C4' energy: -123.243 flat angles C4'-P-C4' energy: -144.840 flat angles P-C4'-P energy: -81.400 tors. eta vs tors. theta energy: -185.714 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2086.293831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.293831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.342794 (E_RNA) where: Base-Base interactions energy: -1443.248 where: short stacking energy: -623.590 Base-Backbone interact. energy: 0.622 local terms energy: -657.715923 where: bonds (distance) C4'-P energy: -121.432 bonds (distance) P-C4' energy: -121.888 flat angles C4'-P-C4' energy: -142.469 flat angles P-C4'-P energy: -88.631 tors. eta vs tors. theta energy: -183.297 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2046.369976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.369976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.521663 (E_RNA) where: Base-Base interactions energy: -1428.586 where: short stacking energy: -657.465 Base-Backbone interact. energy: -2.736 local terms energy: -625.199191 where: bonds (distance) C4'-P energy: -112.699 bonds (distance) P-C4' energy: -99.637 flat angles C4'-P-C4' energy: -125.572 flat angles P-C4'-P energy: -87.373 tors. eta vs tors. theta energy: -199.918 Dist. restrs. and SS energy: 10.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1920.932346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.932346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.018165 (E_RNA) where: Base-Base interactions energy: -1345.799 where: short stacking energy: -576.288 Base-Backbone interact. energy: -1.278 local terms energy: -593.941477 where: bonds (distance) C4'-P energy: -123.016 bonds (distance) P-C4' energy: -112.481 flat angles C4'-P-C4' energy: -127.591 flat angles P-C4'-P energy: -78.001 tors. eta vs tors. theta energy: -152.852 Dist. restrs. and SS energy: 20.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1785.782732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.782732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.804792 (E_RNA) where: Base-Base interactions energy: -1212.263 where: short stacking energy: -561.313 Base-Backbone interact. energy: -0.480 local terms energy: -597.061237 where: bonds (distance) C4'-P energy: -108.638 bonds (distance) P-C4' energy: -124.013 flat angles C4'-P-C4' energy: -122.959 flat angles P-C4'-P energy: -73.985 tors. eta vs tors. theta energy: -167.467 Dist. restrs. and SS energy: 24.022 (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: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1803.759319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.759319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.964612 (E_RNA) where: Base-Base interactions energy: -1261.238 where: short stacking energy: -523.544 Base-Backbone interact. energy: -0.313 local terms energy: -553.413622 where: bonds (distance) C4'-P energy: -97.961 bonds (distance) P-C4' energy: -120.796 flat angles C4'-P-C4' energy: -120.894 flat angles P-C4'-P energy: -66.878 tors. eta vs tors. theta energy: -146.885 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1736.322965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.322965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.110999 (E_RNA) where: Base-Base interactions energy: -1200.011 where: short stacking energy: -506.383 Base-Backbone interact. energy: -0.791 local terms energy: -549.308659 where: bonds (distance) C4'-P energy: -106.342 bonds (distance) P-C4' energy: -118.720 flat angles C4'-P-C4' energy: -111.236 flat angles P-C4'-P energy: -75.891 tors. eta vs tors. theta energy: -137.119 Dist. restrs. and SS energy: 13.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1630.988688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.988688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.404920 (E_RNA) where: Base-Base interactions energy: -1152.656 where: short stacking energy: -458.984 Base-Backbone interact. energy: 1.953 local terms energy: -496.701851 where: bonds (distance) C4'-P energy: -93.939 bonds (distance) P-C4' energy: -103.457 flat angles C4'-P-C4' energy: -102.641 flat angles P-C4'-P energy: -75.339 tors. eta vs tors. theta energy: -121.325 Dist. restrs. and SS energy: 16.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1570.482899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.482899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.019373 (E_RNA) where: Base-Base interactions energy: -1084.998 where: short stacking energy: -468.104 Base-Backbone interact. energy: -0.817 local terms energy: -505.203771 where: bonds (distance) C4'-P energy: -92.367 bonds (distance) P-C4' energy: -117.042 flat angles C4'-P-C4' energy: -110.156 flat angles P-C4'-P energy: -67.112 tors. eta vs tors. theta energy: -118.527 Dist. restrs. and SS energy: 20.536 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2240.874164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.874164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.627032 (E_RNA) where: Base-Base interactions energy: -1518.168 where: short stacking energy: -686.733 Base-Backbone interact. energy: -1.659 local terms energy: -733.799949 where: bonds (distance) C4'-P energy: -126.621 bonds (distance) P-C4' energy: -134.428 flat angles C4'-P-C4' energy: -159.856 flat angles P-C4'-P energy: -101.868 tors. eta vs tors. theta energy: -211.026 Dist. restrs. and SS energy: 12.753 (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: 38 Temperature: 0.950000 Total energy: -2137.709180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.709180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.007078 (E_RNA) where: Base-Base interactions energy: -1484.809 where: short stacking energy: -630.871 Base-Backbone interact. energy: -1.507 local terms energy: -665.690241 where: bonds (distance) C4'-P energy: -111.353 bonds (distance) P-C4' energy: -132.086 flat angles C4'-P-C4' energy: -145.534 flat angles P-C4'-P energy: -92.067 tors. eta vs tors. theta energy: -184.651 Dist. restrs. and SS energy: 14.298 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2114.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.936878 (E_RNA) where: Base-Base interactions energy: -1492.535 where: short stacking energy: -608.644 Base-Backbone interact. energy: -0.677 local terms energy: -635.725164 where: bonds (distance) C4'-P energy: -120.772 bonds (distance) P-C4' energy: -124.192 flat angles C4'-P-C4' energy: -127.297 flat angles P-C4'-P energy: -91.611 tors. eta vs tors. theta energy: -171.853 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2055.734445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.734445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.651323 (E_RNA) where: Base-Base interactions energy: -1434.427 where: short stacking energy: -640.112 Base-Backbone interact. energy: -1.310 local terms energy: -635.913727 where: bonds (distance) C4'-P energy: -116.517 bonds (distance) P-C4' energy: -127.299 flat angles C4'-P-C4' energy: -132.180 flat angles P-C4'-P energy: -81.890 tors. eta vs tors. theta energy: -178.028 Dist. restrs. and SS energy: 15.917 (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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1851.304836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.304836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.700636 (E_RNA) where: Base-Base interactions energy: -1281.204 where: short stacking energy: -565.531 Base-Backbone interact. energy: -1.929 local terms energy: -591.567675 where: bonds (distance) C4'-P energy: -108.294 bonds (distance) P-C4' energy: -111.079 flat angles C4'-P-C4' energy: -131.593 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -168.109 Dist. restrs. and SS energy: 23.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1888.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.136184 (E_RNA) where: Base-Base interactions energy: -1328.943 where: short stacking energy: -558.541 Base-Backbone interact. energy: 1.221 local terms energy: -578.414570 where: bonds (distance) C4'-P energy: -105.032 bonds (distance) P-C4' energy: -126.148 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -64.184 tors. eta vs tors. theta energy: -152.244 Dist. restrs. and SS energy: 17.821 (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: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1794.156867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.156867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.112897 (E_RNA) where: Base-Base interactions energy: -1242.261 where: short stacking energy: -546.808 Base-Backbone interact. energy: -2.715 local terms energy: -572.137194 where: bonds (distance) C4'-P energy: -94.393 bonds (distance) P-C4' energy: -117.915 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -76.214 tors. eta vs tors. theta energy: -159.391 Dist. restrs. and SS energy: 22.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1688.414784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.414784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.090352 (E_RNA) where: Base-Base interactions energy: -1188.392 where: short stacking energy: -494.144 Base-Backbone interact. energy: -2.009 local terms energy: -516.689368 where: bonds (distance) C4'-P energy: -112.479 bonds (distance) P-C4' energy: -89.651 flat angles C4'-P-C4' energy: -121.168 flat angles P-C4'-P energy: -65.875 tors. eta vs tors. theta energy: -127.518 Dist. restrs. and SS energy: 18.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1670.937527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.937527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.237214 (E_RNA) where: Base-Base interactions energy: -1158.541 where: short stacking energy: -482.351 Base-Backbone interact. energy: 8.751 local terms energy: -538.447591 where: bonds (distance) C4'-P energy: -116.025 bonds (distance) P-C4' energy: -108.362 flat angles C4'-P-C4' energy: -118.007 flat angles P-C4'-P energy: -69.608 tors. eta vs tors. theta energy: -126.445 Dist. restrs. and SS energy: 17.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1547.617814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.617814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.642639 (E_RNA) where: Base-Base interactions energy: -1126.830 where: short stacking energy: -440.145 Base-Backbone interact. energy: -0.260 local terms energy: -449.552065 where: bonds (distance) C4'-P energy: -79.905 bonds (distance) P-C4' energy: -111.416 flat angles C4'-P-C4' energy: -89.315 flat angles P-C4'-P energy: -68.616 tors. eta vs tors. theta energy: -100.301 Dist. restrs. and SS energy: 29.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2266.631274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.631274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.750730 (E_RNA) where: Base-Base interactions energy: -1556.867 where: short stacking energy: -678.406 Base-Backbone interact. energy: -1.874 local terms energy: -718.010155 where: bonds (distance) C4'-P energy: -136.979 bonds (distance) P-C4' energy: -122.548 flat angles C4'-P-C4' energy: -147.851 flat angles P-C4'-P energy: -110.160 tors. eta vs tors. theta energy: -200.473 Dist. restrs. and SS energy: 10.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2145.345692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.345692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.300233 (E_RNA) where: Base-Base interactions energy: -1497.325 where: short stacking energy: -641.365 Base-Backbone interact. energy: -0.001 local terms energy: -661.973919 where: bonds (distance) C4'-P energy: -123.195 bonds (distance) P-C4' energy: -121.000 flat angles C4'-P-C4' energy: -139.493 flat angles P-C4'-P energy: -94.045 tors. eta vs tors. theta energy: -184.242 Dist. restrs. and SS energy: 13.955 (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: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2130.036996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.036996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.534622 (E_RNA) where: Base-Base interactions energy: -1493.842 where: short stacking energy: -621.223 Base-Backbone interact. energy: -0.728 local terms energy: -648.963854 where: bonds (distance) C4'-P energy: -113.205 bonds (distance) P-C4' energy: -119.170 flat angles C4'-P-C4' energy: -130.903 flat angles P-C4'-P energy: -95.319 tors. eta vs tors. theta energy: -190.366 Dist. restrs. and SS energy: 13.498 (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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2075.112544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.112544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.392351 (E_RNA) where: Base-Base interactions energy: -1459.140 where: short stacking energy: -657.215 Base-Backbone interact. energy: -1.011 local terms energy: -628.240855 where: bonds (distance) C4'-P energy: -104.995 bonds (distance) P-C4' energy: -113.156 flat angles C4'-P-C4' energy: -134.997 flat angles P-C4'-P energy: -85.206 tors. eta vs tors. theta energy: -189.888 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1804.424514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.424514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.913370 (E_RNA) where: Base-Base interactions energy: -1216.016 where: short stacking energy: -546.915 Base-Backbone interact. energy: -0.771 local terms energy: -609.126216 where: bonds (distance) C4'-P energy: -122.323 bonds (distance) P-C4' energy: -111.904 flat angles C4'-P-C4' energy: -143.227 flat angles P-C4'-P energy: -67.686 tors. eta vs tors. theta energy: -163.987 Dist. restrs. and SS energy: 21.489 (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: 6 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1854.419957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.419957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.640574 (E_RNA) where: Base-Base interactions energy: -1271.506 where: short stacking energy: -546.334 Base-Backbone interact. energy: -0.570 local terms energy: -595.564877 where: bonds (distance) C4'-P energy: -111.186 bonds (distance) P-C4' energy: -111.717 flat angles C4'-P-C4' energy: -126.385 flat angles P-C4'-P energy: -90.118 tors. eta vs tors. theta energy: -156.158 Dist. restrs. and SS energy: 13.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1810.981681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.981681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.928061 (E_RNA) where: Base-Base interactions energy: -1291.678 where: short stacking energy: -549.022 Base-Backbone interact. energy: -1.020 local terms energy: -538.230638 where: bonds (distance) C4'-P energy: -96.234 bonds (distance) P-C4' energy: -98.498 flat angles C4'-P-C4' energy: -117.276 flat angles P-C4'-P energy: -76.349 tors. eta vs tors. theta energy: -149.874 Dist. restrs. and SS energy: 19.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1733.863970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.863970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.253465 (E_RNA) where: Base-Base interactions energy: -1244.267 where: short stacking energy: -512.943 Base-Backbone interact. energy: 3.679 local terms energy: -508.665238 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -96.108 flat angles C4'-P-C4' energy: -126.031 flat angles P-C4'-P energy: -55.880 tors. eta vs tors. theta energy: -132.523 Dist. restrs. and SS energy: 15.389 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1639.221236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.221236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.247312 (E_RNA) where: Base-Base interactions energy: -1145.918 where: short stacking energy: -457.025 Base-Backbone interact. energy: -1.243 local terms energy: -512.085687 where: bonds (distance) C4'-P energy: -81.096 bonds (distance) P-C4' energy: -111.191 flat angles C4'-P-C4' energy: -122.103 flat angles P-C4'-P energy: -66.747 tors. eta vs tors. theta energy: -130.949 Dist. restrs. and SS energy: 20.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1558.218536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.218536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.810072 (E_RNA) where: Base-Base interactions energy: -1077.132 where: short stacking energy: -439.617 Base-Backbone interact. energy: 3.357 local terms energy: -513.034338 where: bonds (distance) C4'-P energy: -94.408 bonds (distance) P-C4' energy: -97.750 flat angles C4'-P-C4' energy: -110.772 flat angles P-C4'-P energy: -81.428 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 28.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2217.695830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.695830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.222067 (E_RNA) where: Base-Base interactions energy: -1513.589 where: short stacking energy: -677.740 Base-Backbone interact. energy: 2.104 local terms energy: -717.737037 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -140.384 flat angles C4'-P-C4' energy: -145.926 flat angles P-C4'-P energy: -106.202 tors. eta vs tors. theta energy: -199.428 Dist. restrs. and SS energy: 11.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2168.435762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.435762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.632375 (E_RNA) where: Base-Base interactions energy: -1501.785 where: short stacking energy: -636.622 Base-Backbone interact. energy: -3.635 local terms energy: -678.212986 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -135.400 flat angles C4'-P-C4' energy: -139.536 flat angles P-C4'-P energy: -100.342 tors. eta vs tors. theta energy: -180.117 Dist. restrs. and SS energy: 15.197 (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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2124.457410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.457410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.344704 (E_RNA) where: Base-Base interactions energy: -1489.092 where: short stacking energy: -629.484 Base-Backbone interact. energy: 0.660 local terms energy: -649.913034 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -119.264 flat angles C4'-P-C4' energy: -144.104 flat angles P-C4'-P energy: -87.033 tors. eta vs tors. theta energy: -173.714 Dist. restrs. and SS energy: 13.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2077.759118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.759118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.794639 (E_RNA) where: Base-Base interactions energy: -1434.721 where: short stacking energy: -643.019 Base-Backbone interact. energy: -0.354 local terms energy: -653.719564 where: bonds (distance) C4'-P energy: -107.514 bonds (distance) P-C4' energy: -116.041 flat angles C4'-P-C4' energy: -145.165 flat angles P-C4'-P energy: -96.978 tors. eta vs tors. theta energy: -188.022 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1905.033972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.033972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.517009 (E_RNA) where: Base-Base interactions energy: -1329.604 where: short stacking energy: -576.650 Base-Backbone interact. energy: -2.541 local terms energy: -584.371690 where: bonds (distance) C4'-P energy: -107.536 bonds (distance) P-C4' energy: -102.079 flat angles C4'-P-C4' energy: -127.454 flat angles P-C4'-P energy: -91.004 tors. eta vs tors. theta energy: -156.298 Dist. restrs. and SS energy: 11.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1766.635532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.635532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.910543 (E_RNA) where: Base-Base interactions energy: -1213.597 where: short stacking energy: -544.408 Base-Backbone interact. energy: -2.910 local terms energy: -587.404203 where: bonds (distance) C4'-P energy: -115.108 bonds (distance) P-C4' energy: -104.953 flat angles C4'-P-C4' energy: -133.799 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -157.675 Dist. restrs. and SS energy: 37.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1768.076748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.076748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.096722 (E_RNA) where: Base-Base interactions energy: -1221.247 where: short stacking energy: -500.743 Base-Backbone interact. energy: 1.381 local terms energy: -567.231257 where: bonds (distance) C4'-P energy: -111.941 bonds (distance) P-C4' energy: -115.533 flat angles C4'-P-C4' energy: -109.005 flat angles P-C4'-P energy: -98.113 tors. eta vs tors. theta energy: -132.639 Dist. restrs. and SS energy: 19.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1707.884778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.884778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.781792 (E_RNA) where: Base-Base interactions energy: -1186.854 where: short stacking energy: -483.946 Base-Backbone interact. energy: -0.638 local terms energy: -533.290074 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -103.651 flat angles C4'-P-C4' energy: -114.064 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -135.764 Dist. restrs. and SS energy: 12.897 (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: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1649.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.426691 (E_RNA) where: Base-Base interactions energy: -1154.491 where: short stacking energy: -493.787 Base-Backbone interact. energy: -0.826 local terms energy: -516.109718 where: bonds (distance) C4'-P energy: -104.309 bonds (distance) P-C4' energy: -84.772 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -83.390 tors. eta vs tors. theta energy: -124.451 Dist. restrs. and SS energy: 22.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1551.568517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.568517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.467608 (E_RNA) where: Base-Base interactions energy: -1118.577 where: short stacking energy: -447.923 Base-Backbone interact. energy: -0.416 local terms energy: -449.474526 where: bonds (distance) C4'-P energy: -90.349 bonds (distance) P-C4' energy: -112.584 flat angles C4'-P-C4' energy: -99.616 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -116.222 Dist. restrs. and SS energy: 16.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2256.476208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.476208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.683151 (E_RNA) where: Base-Base interactions energy: -1566.776 where: short stacking energy: -695.526 Base-Backbone interact. energy: -1.744 local terms energy: -698.162559 where: bonds (distance) C4'-P energy: -126.878 bonds (distance) P-C4' energy: -128.246 flat angles C4'-P-C4' energy: -139.292 flat angles P-C4'-P energy: -103.805 tors. eta vs tors. theta energy: -199.940 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2173.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.504047 (E_RNA) where: Base-Base interactions energy: -1511.574 where: short stacking energy: -670.081 Base-Backbone interact. energy: -1.911 local terms energy: -677.019005 where: bonds (distance) C4'-P energy: -122.381 bonds (distance) P-C4' energy: -143.678 flat angles C4'-P-C4' energy: -143.114 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -183.203 Dist. restrs. and SS energy: 17.363 (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: 41 Temperature: 1.000000 Total energy: -2106.853032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.853032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.572163 (E_RNA) where: Base-Base interactions energy: -1456.214 where: short stacking energy: -613.296 Base-Backbone interact. energy: -3.242 local terms energy: -657.116156 where: bonds (distance) C4'-P energy: -116.764 bonds (distance) P-C4' energy: -118.584 flat angles C4'-P-C4' energy: -148.230 flat angles P-C4'-P energy: -93.353 tors. eta vs tors. theta energy: -180.184 Dist. restrs. and SS energy: 9.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2077.355934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.355934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.943043 (E_RNA) where: Base-Base interactions energy: -1438.454 where: short stacking energy: -626.902 Base-Backbone interact. energy: -0.126 local terms energy: -660.362308 where: bonds (distance) C4'-P energy: -117.621 bonds (distance) P-C4' energy: -121.149 flat angles C4'-P-C4' energy: -140.604 flat angles P-C4'-P energy: -95.043 tors. eta vs tors. theta energy: -185.944 Dist. restrs. and SS energy: 21.587 (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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1965.854307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.854307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.314075 (E_RNA) where: Base-Base interactions energy: -1356.059 where: short stacking energy: -554.059 Base-Backbone interact. energy: -3.103 local terms energy: -620.152060 where: bonds (distance) C4'-P energy: -107.061 bonds (distance) P-C4' energy: -118.767 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -95.635 tors. eta vs tors. theta energy: -164.525 Dist. restrs. and SS energy: 13.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1784.692922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.692922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.128256 (E_RNA) where: Base-Base interactions energy: -1221.802 where: short stacking energy: -583.171 Base-Backbone interact. energy: -1.319 local terms energy: -597.007013 where: bonds (distance) C4'-P energy: -98.597 bonds (distance) P-C4' energy: -121.840 flat angles C4'-P-C4' energy: -118.124 flat angles P-C4'-P energy: -85.663 tors. eta vs tors. theta energy: -172.783 Dist. restrs. and SS energy: 35.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1779.356267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.146625 (E_RNA) where: Base-Base interactions energy: -1278.514 where: short stacking energy: -535.250 Base-Backbone interact. energy: 4.694 local terms energy: -531.326879 where: bonds (distance) C4'-P energy: -92.849 bonds (distance) P-C4' energy: -93.263 flat angles C4'-P-C4' energy: -131.526 flat angles P-C4'-P energy: -83.359 tors. eta vs tors. theta energy: -130.331 Dist. restrs. and SS energy: 25.790 (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: 41 Temperature: 1.250000 Total energy: -1697.296777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.296777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.289255 (E_RNA) where: Base-Base interactions energy: -1169.848 where: short stacking energy: -486.392 Base-Backbone interact. energy: 4.484 local terms energy: -545.925621 where: bonds (distance) C4'-P energy: -112.106 bonds (distance) P-C4' energy: -87.567 flat angles C4'-P-C4' energy: -116.797 flat angles P-C4'-P energy: -83.803 tors. eta vs tors. theta energy: -145.652 Dist. restrs. and SS energy: 13.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1576.300046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.300046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.364065 (E_RNA) where: Base-Base interactions energy: -1080.431 where: short stacking energy: -434.984 Base-Backbone interact. energy: 0.879 local terms energy: -514.811975 where: bonds (distance) C4'-P energy: -115.077 bonds (distance) P-C4' energy: -120.567 flat angles C4'-P-C4' energy: -111.092 flat angles P-C4'-P energy: -64.943 tors. eta vs tors. theta energy: -103.132 Dist. restrs. and SS energy: 18.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1546.301766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.301766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.295796 (E_RNA) where: Base-Base interactions energy: -1106.540 where: short stacking energy: -444.306 Base-Backbone interact. energy: 3.697 local terms energy: -465.453156 where: bonds (distance) C4'-P energy: -101.073 bonds (distance) P-C4' energy: -92.251 flat angles C4'-P-C4' energy: -104.525 flat angles P-C4'-P energy: -56.166 tors. eta vs tors. theta energy: -111.439 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2236.593763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.593763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.218134 (E_RNA) where: Base-Base interactions energy: -1546.012 where: short stacking energy: -674.435 Base-Backbone interact. energy: -4.716 local terms energy: -698.489568 where: bonds (distance) C4'-P energy: -125.663 bonds (distance) P-C4' energy: -126.846 flat angles C4'-P-C4' energy: -147.607 flat angles P-C4'-P energy: -100.732 tors. eta vs tors. theta energy: -197.642 Dist. restrs. and SS energy: 12.624 (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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2153.164845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.164845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.756519 (E_RNA) where: Base-Base interactions energy: -1506.338 where: short stacking energy: -660.657 Base-Backbone interact. energy: 0.290 local terms energy: -663.709308 where: bonds (distance) C4'-P energy: -106.971 bonds (distance) P-C4' energy: -123.165 flat angles C4'-P-C4' energy: -143.176 flat angles P-C4'-P energy: -97.305 tors. eta vs tors. theta energy: -193.093 Dist. restrs. and SS energy: 16.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2125.789366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.789366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.801868 (E_RNA) where: Base-Base interactions energy: -1508.055 where: short stacking energy: -654.007 Base-Backbone interact. energy: -3.007 local terms energy: -632.740465 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -120.196 flat angles C4'-P-C4' energy: -132.685 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -182.029 Dist. restrs. and SS energy: 18.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2067.177855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.177855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.059424 (E_RNA) where: Base-Base interactions energy: -1440.198 where: short stacking energy: -636.323 Base-Backbone interact. energy: 0.061 local terms energy: -639.922613 where: bonds (distance) C4'-P energy: -134.145 bonds (distance) P-C4' energy: -104.277 flat angles C4'-P-C4' energy: -133.425 flat angles P-C4'-P energy: -77.401 tors. eta vs tors. theta energy: -190.675 Dist. restrs. and SS energy: 12.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1993.471474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.471474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.337448 (E_RNA) where: Base-Base interactions energy: -1377.295 where: short stacking energy: -588.379 Base-Backbone interact. energy: -3.455 local terms energy: -627.587095 where: bonds (distance) C4'-P energy: -121.688 bonds (distance) P-C4' energy: -110.953 flat angles C4'-P-C4' energy: -135.461 flat angles P-C4'-P energy: -89.036 tors. eta vs tors. theta energy: -170.449 Dist. restrs. and SS energy: 14.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1809.756124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.756124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.917850 (E_RNA) where: Base-Base interactions energy: -1245.085 where: short stacking energy: -535.932 Base-Backbone interact. energy: 0.405 local terms energy: -583.237452 where: bonds (distance) C4'-P energy: -113.441 bonds (distance) P-C4' energy: -113.281 flat angles C4'-P-C4' energy: -125.079 flat angles P-C4'-P energy: -71.522 tors. eta vs tors. theta energy: -159.915 Dist. restrs. and SS energy: 18.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1771.931056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.931056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.056579 (E_RNA) where: Base-Base interactions energy: -1222.614 where: short stacking energy: -492.710 Base-Backbone interact. energy: 1.197 local terms energy: -566.639985 where: bonds (distance) C4'-P energy: -103.534 bonds (distance) P-C4' energy: -121.100 flat angles C4'-P-C4' energy: -118.227 flat angles P-C4'-P energy: -93.548 tors. eta vs tors. theta energy: -130.230 Dist. restrs. and SS energy: 16.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1730.490464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.490464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.746573 (E_RNA) where: Base-Base interactions energy: -1194.670 where: short stacking energy: -493.186 Base-Backbone interact. energy: -0.985 local terms energy: -549.092391 where: bonds (distance) C4'-P energy: -103.391 bonds (distance) P-C4' energy: -114.844 flat angles C4'-P-C4' energy: -124.526 flat angles P-C4'-P energy: -78.093 tors. eta vs tors. theta energy: -128.239 Dist. restrs. and SS energy: 14.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1669.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.210335 (E_RNA) where: Base-Base interactions energy: -1153.755 where: short stacking energy: -461.635 Base-Backbone interact. energy: -4.808 local terms energy: -529.647117 where: bonds (distance) C4'-P energy: -105.467 bonds (distance) P-C4' energy: -118.281 flat angles C4'-P-C4' energy: -115.764 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -121.250 Dist. restrs. and SS energy: 18.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1536.805659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.805659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.058626 (E_RNA) where: Base-Base interactions energy: -1064.433 where: short stacking energy: -450.361 Base-Backbone interact. energy: -1.814 local terms energy: -491.811390 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -96.588 flat angles C4'-P-C4' energy: -126.631 flat angles P-C4'-P energy: -61.159 tors. eta vs tors. theta energy: -123.879 Dist. restrs. and SS energy: 21.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2208.074596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.074596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.142097 (E_RNA) where: Base-Base interactions energy: -1532.665 where: short stacking energy: -666.881 Base-Backbone interact. energy: -3.614 local terms energy: -680.862782 where: bonds (distance) C4'-P energy: -115.997 bonds (distance) P-C4' energy: -135.676 flat angles C4'-P-C4' energy: -133.199 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -194.669 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2129.636213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.636213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.045225 (E_RNA) where: Base-Base interactions energy: -1477.462 where: short stacking energy: -636.893 Base-Backbone interact. energy: -0.160 local terms energy: -669.423630 where: bonds (distance) C4'-P energy: -123.220 bonds (distance) P-C4' energy: -127.678 flat angles C4'-P-C4' energy: -142.711 flat angles P-C4'-P energy: -98.838 tors. eta vs tors. theta energy: -176.978 Dist. restrs. and SS energy: 17.409 (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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2105.473500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.473500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.459870 (E_RNA) where: Base-Base interactions energy: -1477.800 where: short stacking energy: -638.568 Base-Backbone interact. energy: -3.762 local terms energy: -636.897262 where: bonds (distance) C4'-P energy: -120.678 bonds (distance) P-C4' energy: -112.467 flat angles C4'-P-C4' energy: -127.037 flat angles P-C4'-P energy: -87.175 tors. eta vs tors. theta energy: -189.540 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2072.783355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.783355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.593433 (E_RNA) where: Base-Base interactions energy: -1447.986 where: short stacking energy: -625.934 Base-Backbone interact. energy: -0.149 local terms energy: -639.458160 where: bonds (distance) C4'-P energy: -97.518 bonds (distance) P-C4' energy: -125.321 flat angles C4'-P-C4' energy: -143.180 flat angles P-C4'-P energy: -81.838 tors. eta vs tors. theta energy: -191.600 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1965.550420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.550420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.195869 (E_RNA) where: Base-Base interactions energy: -1354.206 where: short stacking energy: -589.058 Base-Backbone interact. energy: 0.271 local terms energy: -624.260880 where: bonds (distance) C4'-P energy: -108.951 bonds (distance) P-C4' energy: -115.361 flat angles C4'-P-C4' energy: -136.948 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -166.966 Dist. restrs. and SS energy: 12.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1867.023377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.023377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.837147 (E_RNA) where: Base-Base interactions energy: -1302.319 where: short stacking energy: -572.087 Base-Backbone interact. energy: 4.146 local terms energy: -585.664117 where: bonds (distance) C4'-P energy: -113.474 bonds (distance) P-C4' energy: -113.329 flat angles C4'-P-C4' energy: -130.813 flat angles P-C4'-P energy: -72.032 tors. eta vs tors. theta energy: -156.016 Dist. restrs. and SS energy: 16.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1744.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.376487 (E_RNA) where: Base-Base interactions energy: -1169.875 where: short stacking energy: -492.483 Base-Backbone interact. energy: -4.179 local terms energy: -597.322925 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -112.296 flat angles C4'-P-C4' energy: -133.456 flat angles P-C4'-P energy: -83.286 tors. eta vs tors. theta energy: -158.774 Dist. restrs. and SS energy: 26.402 (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: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1701.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.708595 (E_RNA) where: Base-Base interactions energy: -1186.507 where: short stacking energy: -497.576 Base-Backbone interact. energy: 0.111 local terms energy: -531.312254 where: bonds (distance) C4'-P energy: -84.266 bonds (distance) P-C4' energy: -118.928 flat angles C4'-P-C4' energy: -119.330 flat angles P-C4'-P energy: -76.017 tors. eta vs tors. theta energy: -132.770 Dist. restrs. and SS energy: 16.349 (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: 43 Temperature: 1.300000 Total energy: -1694.251723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.251723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.508139 (E_RNA) where: Base-Base interactions energy: -1169.150 where: short stacking energy: -466.988 Base-Backbone interact. energy: 2.275 local terms energy: -538.633992 where: bonds (distance) C4'-P energy: -92.769 bonds (distance) P-C4' energy: -118.132 flat angles C4'-P-C4' energy: -129.599 flat angles P-C4'-P energy: -74.911 tors. eta vs tors. theta energy: -123.223 Dist. restrs. and SS energy: 11.256 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1523.848481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.848481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.380960 (E_RNA) where: Base-Base interactions energy: -1068.387 where: short stacking energy: -431.687 Base-Backbone interact. energy: 3.396 local terms energy: -483.390725 where: bonds (distance) C4'-P energy: -105.362 bonds (distance) P-C4' energy: -82.358 flat angles C4'-P-C4' energy: -103.796 flat angles P-C4'-P energy: -69.658 tors. eta vs tors. theta energy: -122.217 Dist. restrs. and SS energy: 24.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2237.337325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.509931 (E_RNA) where: Base-Base interactions energy: -1536.130 where: short stacking energy: -679.832 Base-Backbone interact. energy: -2.678 local terms energy: -710.701731 where: bonds (distance) C4'-P energy: -129.054 bonds (distance) P-C4' energy: -125.109 flat angles C4'-P-C4' energy: -155.521 flat angles P-C4'-P energy: -94.822 tors. eta vs tors. theta energy: -206.196 Dist. restrs. and SS energy: 12.173 (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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2163.527015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.527015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.356971 (E_RNA) where: Base-Base interactions energy: -1518.724 where: short stacking energy: -639.935 Base-Backbone interact. energy: -1.637 local terms energy: -657.995814 where: bonds (distance) C4'-P energy: -125.458 bonds (distance) P-C4' energy: -115.808 flat angles C4'-P-C4' energy: -144.795 flat angles P-C4'-P energy: -89.735 tors. eta vs tors. theta energy: -182.200 Dist. restrs. and SS energy: 14.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2122.868251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.868251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.318769 (E_RNA) where: Base-Base interactions energy: -1483.815 where: short stacking energy: -634.206 Base-Backbone interact. energy: 1.029 local terms energy: -653.533503 where: bonds (distance) C4'-P energy: -127.737 bonds (distance) P-C4' energy: -113.964 flat angles C4'-P-C4' energy: -135.548 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -186.041 Dist. restrs. and SS energy: 13.451 (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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2150.824072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.824072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.286208 (E_RNA) where: Base-Base interactions energy: -1480.259 where: short stacking energy: -648.064 Base-Backbone interact. energy: 7.106 local terms energy: -688.132896 where: bonds (distance) C4'-P energy: -114.305 bonds (distance) P-C4' energy: -136.985 flat angles C4'-P-C4' energy: -146.612 flat angles P-C4'-P energy: -95.600 tors. eta vs tors. theta energy: -194.631 Dist. restrs. and SS energy: 10.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1971.121913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.121913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.857227 (E_RNA) where: Base-Base interactions energy: -1388.271 where: short stacking energy: -572.331 Base-Backbone interact. energy: -1.701 local terms energy: -594.885567 where: bonds (distance) C4'-P energy: -109.126 bonds (distance) P-C4' energy: -110.905 flat angles C4'-P-C4' energy: -122.312 flat angles P-C4'-P energy: -87.366 tors. eta vs tors. theta energy: -165.177 Dist. restrs. and SS energy: 13.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1848.830637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.830637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.296408 (E_RNA) where: Base-Base interactions energy: -1287.876 where: short stacking energy: -560.041 Base-Backbone interact. energy: -1.892 local terms energy: -575.528343 where: bonds (distance) C4'-P energy: -109.019 bonds (distance) P-C4' energy: -107.022 flat angles C4'-P-C4' energy: -109.162 flat angles P-C4'-P energy: -91.010 tors. eta vs tors. theta energy: -159.316 Dist. restrs. and SS energy: 16.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1786.531557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.723955 (E_RNA) where: Base-Base interactions energy: -1247.753 where: short stacking energy: -539.329 Base-Backbone interact. energy: 1.165 local terms energy: -556.136416 where: bonds (distance) C4'-P energy: -116.990 bonds (distance) P-C4' energy: -121.072 flat angles C4'-P-C4' energy: -111.938 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -144.740 Dist. restrs. and SS energy: 16.192 (S_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: 44 Temperature: 1.250000 Total energy: -1651.909910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.909910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.846929 (E_RNA) where: Base-Base interactions energy: -1144.911 where: short stacking energy: -485.596 Base-Backbone interact. energy: 1.227 local terms energy: -528.163504 where: bonds (distance) C4'-P energy: -104.295 bonds (distance) P-C4' energy: -109.739 flat angles C4'-P-C4' energy: -109.592 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -139.335 Dist. restrs. and SS energy: 19.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1658.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.318581 (E_RNA) where: Base-Base interactions energy: -1178.718 where: short stacking energy: -478.596 Base-Backbone interact. energy: -2.331 local terms energy: -497.269091 where: bonds (distance) C4'-P energy: -94.814 bonds (distance) P-C4' energy: -93.021 flat angles C4'-P-C4' energy: -117.765 flat angles P-C4'-P energy: -69.487 tors. eta vs tors. theta energy: -122.183 Dist. restrs. and SS energy: 19.452 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1572.723153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.723153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.812698 (E_RNA) where: Base-Base interactions energy: -1097.590 where: short stacking energy: -449.752 Base-Backbone interact. energy: -1.978 local terms energy: -496.244458 where: bonds (distance) C4'-P energy: -108.834 bonds (distance) P-C4' energy: -99.458 flat angles C4'-P-C4' energy: -121.891 flat angles P-C4'-P energy: -47.354 tors. eta vs tors. theta energy: -118.706 Dist. restrs. and SS energy: 23.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2255.936650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.936650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.608278 (E_RNA) where: Base-Base interactions energy: -1554.766 where: short stacking energy: -703.312 Base-Backbone interact. energy: -1.727 local terms energy: -712.115909 where: bonds (distance) C4'-P energy: -131.747 bonds (distance) P-C4' energy: -124.435 flat angles C4'-P-C4' energy: -148.477 flat angles P-C4'-P energy: -100.376 tors. eta vs tors. theta energy: -207.082 Dist. restrs. and SS energy: 12.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2179.942780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.942780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.014687 (E_RNA) where: Base-Base interactions energy: -1531.995 where: short stacking energy: -665.560 Base-Backbone interact. energy: -2.798 local terms energy: -662.221732 where: bonds (distance) C4'-P energy: -118.707 bonds (distance) P-C4' energy: -124.961 flat angles C4'-P-C4' energy: -137.536 flat angles P-C4'-P energy: -88.319 tors. eta vs tors. theta energy: -192.699 Dist. restrs. and SS energy: 17.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2125.854417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.854417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.506397 (E_RNA) where: Base-Base interactions energy: -1487.118 where: short stacking energy: -639.926 Base-Backbone interact. energy: 6.307 local terms energy: -656.694652 where: bonds (distance) C4'-P energy: -136.769 bonds (distance) P-C4' energy: -114.942 flat angles C4'-P-C4' energy: -137.316 flat angles P-C4'-P energy: -82.736 tors. eta vs tors. theta energy: -184.932 Dist. restrs. and SS energy: 11.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2095.954510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.954510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.145639 (E_RNA) where: Base-Base interactions energy: -1471.442 where: short stacking energy: -645.582 Base-Backbone interact. energy: 2.207 local terms energy: -641.910871 where: bonds (distance) C4'-P energy: -118.954 bonds (distance) P-C4' energy: -119.273 flat angles C4'-P-C4' energy: -134.805 flat angles P-C4'-P energy: -83.063 tors. eta vs tors. theta energy: -185.816 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1988.554516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.554516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.209111 (E_RNA) where: Base-Base interactions energy: -1388.932 where: short stacking energy: -589.706 Base-Backbone interact. energy: -0.664 local terms energy: -612.613361 where: bonds (distance) C4'-P energy: -109.632 bonds (distance) P-C4' energy: -107.888 flat angles C4'-P-C4' energy: -138.536 flat angles P-C4'-P energy: -82.436 tors. eta vs tors. theta energy: -174.121 Dist. restrs. and SS energy: 13.655 (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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1910.386321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.386321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.927938 (E_RNA) where: Base-Base interactions energy: -1334.705 where: short stacking energy: -573.754 Base-Backbone interact. energy: 1.056 local terms energy: -592.278819 where: bonds (distance) C4'-P energy: -115.002 bonds (distance) P-C4' energy: -100.309 flat angles C4'-P-C4' energy: -125.640 flat angles P-C4'-P energy: -88.773 tors. eta vs tors. theta energy: -162.556 Dist. restrs. and SS energy: 15.542 (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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1752.708565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.708565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.537746 (E_RNA) where: Base-Base interactions energy: -1224.437 where: short stacking energy: -516.658 Base-Backbone interact. energy: 2.412 local terms energy: -543.512150 where: bonds (distance) C4'-P energy: -103.838 bonds (distance) P-C4' energy: -107.895 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -76.791 tors. eta vs tors. theta energy: -136.383 Dist. restrs. and SS energy: 12.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1712.781344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.781344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.337708 (E_RNA) where: Base-Base interactions energy: -1234.572 where: short stacking energy: -504.102 Base-Backbone interact. energy: 2.017 local terms energy: -496.782704 where: bonds (distance) C4'-P energy: -86.928 bonds (distance) P-C4' energy: -73.786 flat angles C4'-P-C4' energy: -133.520 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -131.792 Dist. restrs. and SS energy: 16.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1555.487593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.487593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.957026 (E_RNA) where: Base-Base interactions energy: -1088.765 where: short stacking energy: -465.454 Base-Backbone interact. energy: 5.203 local terms energy: -495.395679 where: bonds (distance) C4'-P energy: -102.218 bonds (distance) P-C4' energy: -101.516 flat angles C4'-P-C4' energy: -120.859 flat angles P-C4'-P energy: -54.288 tors. eta vs tors. theta energy: -116.515 Dist. restrs. and SS energy: 23.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1573.051470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.051470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.825433 (E_RNA) where: Base-Base interactions energy: -1080.793 where: short stacking energy: -439.227 Base-Backbone interact. energy: 2.452 local terms energy: -511.485059 where: bonds (distance) C4'-P energy: -91.034 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -114.692 flat angles P-C4'-P energy: -64.705 tors. eta vs tors. theta energy: -119.351 Dist. restrs. and SS energy: 16.774 (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: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2259.267398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.267398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.574681 (E_RNA) where: Base-Base interactions energy: -1557.585 where: short stacking energy: -688.069 Base-Backbone interact. energy: -1.376 local terms energy: -711.614245 where: bonds (distance) C4'-P energy: -127.410 bonds (distance) P-C4' energy: -132.866 flat angles C4'-P-C4' energy: -149.292 flat angles P-C4'-P energy: -98.605 tors. eta vs tors. theta energy: -203.442 Dist. restrs. and SS energy: 11.307 (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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2203.229293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.229293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.581580 (E_RNA) where: Base-Base interactions energy: -1531.030 where: short stacking energy: -671.387 Base-Backbone interact. energy: -3.724 local terms energy: -680.827730 where: bonds (distance) C4'-P energy: -125.104 bonds (distance) P-C4' energy: -118.772 flat angles C4'-P-C4' energy: -148.856 flat angles P-C4'-P energy: -102.828 tors. eta vs tors. theta energy: -185.268 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: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2106.328748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.328748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.866900 (E_RNA) where: Base-Base interactions energy: -1476.538 where: short stacking energy: -614.474 Base-Backbone interact. energy: -2.804 local terms energy: -639.524879 where: bonds (distance) C4'-P energy: -96.233 bonds (distance) P-C4' energy: -127.820 flat angles C4'-P-C4' energy: -143.643 flat angles P-C4'-P energy: -95.577 tors. eta vs tors. theta energy: -176.252 Dist. restrs. and SS energy: 12.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2118.489106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.489106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.504281 (E_RNA) where: Base-Base interactions energy: -1486.896 where: short stacking energy: -648.447 Base-Backbone interact. energy: 0.494 local terms energy: -644.102052 where: bonds (distance) C4'-P energy: -115.230 bonds (distance) P-C4' energy: -108.619 flat angles C4'-P-C4' energy: -136.507 flat angles P-C4'-P energy: -91.192 tors. eta vs tors. theta energy: -192.554 Dist. restrs. and SS energy: 12.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1983.264390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.264390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.781341 (E_RNA) where: Base-Base interactions energy: -1377.211 where: short stacking energy: -588.776 Base-Backbone interact. energy: 5.777 local terms energy: -625.347731 where: bonds (distance) C4'-P energy: -112.904 bonds (distance) P-C4' energy: -114.277 flat angles C4'-P-C4' energy: -144.974 flat angles P-C4'-P energy: -81.661 tors. eta vs tors. theta energy: -171.532 Dist. restrs. and SS energy: 13.517 (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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1903.789480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.789480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.878550 (E_RNA) where: Base-Base interactions energy: -1337.769 where: short stacking energy: -577.948 Base-Backbone interact. energy: -1.139 local terms energy: -581.970457 where: bonds (distance) C4'-P energy: -93.810 bonds (distance) P-C4' energy: -97.907 flat angles C4'-P-C4' energy: -138.723 flat angles P-C4'-P energy: -90.856 tors. eta vs tors. theta energy: -160.674 Dist. restrs. and SS energy: 17.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1762.067956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.067956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.031374 (E_RNA) where: Base-Base interactions energy: -1232.138 where: short stacking energy: -522.944 Base-Backbone interact. energy: -1.634 local terms energy: -540.259463 where: bonds (distance) C4'-P energy: -102.359 bonds (distance) P-C4' energy: -104.322 flat angles C4'-P-C4' energy: -116.016 flat angles P-C4'-P energy: -81.088 tors. eta vs tors. theta energy: -136.475 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1661.852206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.852206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.071237 (E_RNA) where: Base-Base interactions energy: -1181.942 where: short stacking energy: -483.454 Base-Backbone interact. energy: -5.274 local terms energy: -494.855522 where: bonds (distance) C4'-P energy: -91.473 bonds (distance) P-C4' energy: -104.664 flat angles C4'-P-C4' energy: -108.840 flat angles P-C4'-P energy: -58.750 tors. eta vs tors. theta energy: -131.128 Dist. restrs. and SS energy: 20.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1649.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.696448 (E_RNA) where: Base-Base interactions energy: -1159.127 where: short stacking energy: -485.636 Base-Backbone interact. energy: -1.557 local terms energy: -505.012296 where: bonds (distance) C4'-P energy: -103.350 bonds (distance) P-C4' energy: -107.400 flat angles C4'-P-C4' energy: -102.731 flat angles P-C4'-P energy: -65.886 tors. eta vs tors. theta energy: -125.646 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1475.932901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.932901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.639399 (E_RNA) where: Base-Base interactions energy: -1008.743 where: short stacking energy: -426.537 Base-Backbone interact. energy: -1.793 local terms energy: -493.103573 where: bonds (distance) C4'-P energy: -93.996 bonds (distance) P-C4' energy: -101.261 flat angles C4'-P-C4' energy: -103.972 flat angles P-C4'-P energy: -76.746 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 27.706 (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: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2272.594089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.594089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.132505 (E_RNA) where: Base-Base interactions energy: -1542.320 where: short stacking energy: -683.697 Base-Backbone interact. energy: -2.670 local terms energy: -736.142195 where: bonds (distance) C4'-P energy: -136.143 bonds (distance) P-C4' energy: -140.844 flat angles C4'-P-C4' energy: -159.390 flat angles P-C4'-P energy: -94.869 tors. eta vs tors. theta energy: -204.896 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2186.929056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.929056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.628658 (E_RNA) where: Base-Base interactions energy: -1526.511 where: short stacking energy: -669.464 Base-Backbone interact. energy: -1.810 local terms energy: -668.308290 where: bonds (distance) C4'-P energy: -115.791 bonds (distance) P-C4' energy: -121.416 flat angles C4'-P-C4' energy: -136.148 flat angles P-C4'-P energy: -99.700 tors. eta vs tors. theta energy: -195.254 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2158.945970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.945970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.959668 (E_RNA) where: Base-Base interactions energy: -1486.586 where: short stacking energy: -645.467 Base-Backbone interact. energy: -0.216 local terms energy: -686.157592 where: bonds (distance) C4'-P energy: -132.318 bonds (distance) P-C4' energy: -117.288 flat angles C4'-P-C4' energy: -146.218 flat angles P-C4'-P energy: -91.728 tors. eta vs tors. theta energy: -198.605 Dist. restrs. and SS energy: 14.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2078.069588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.069588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.318039 (E_RNA) where: Base-Base interactions energy: -1450.015 where: short stacking energy: -645.692 Base-Backbone interact. energy: 3.190 local terms energy: -643.493021 where: bonds (distance) C4'-P energy: -122.989 bonds (distance) P-C4' energy: -117.755 flat angles C4'-P-C4' energy: -133.461 flat angles P-C4'-P energy: -72.682 tors. eta vs tors. theta energy: -196.607 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2035.702642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.702642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.711171 (E_RNA) where: Base-Base interactions energy: -1431.129 where: short stacking energy: -620.004 Base-Backbone interact. energy: 3.604 local terms energy: -616.186376 where: bonds (distance) C4'-P energy: -120.652 bonds (distance) P-C4' energy: -105.054 flat angles C4'-P-C4' energy: -128.869 flat angles P-C4'-P energy: -77.736 tors. eta vs tors. theta energy: -183.875 Dist. restrs. and SS energy: 8.009 (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: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1855.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.767670 (E_RNA) where: Base-Base interactions energy: -1298.972 where: short stacking energy: -545.073 Base-Backbone interact. energy: -3.477 local terms energy: -571.319354 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -104.680 flat angles C4'-P-C4' energy: -113.046 flat angles P-C4'-P energy: -78.973 tors. eta vs tors. theta energy: -156.500 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1825.271350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.271350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.771232 (E_RNA) where: Base-Base interactions energy: -1293.522 where: short stacking energy: -541.199 Base-Backbone interact. energy: 1.101 local terms energy: -558.349933 where: bonds (distance) C4'-P energy: -96.086 bonds (distance) P-C4' energy: -97.974 flat angles C4'-P-C4' energy: -134.703 flat angles P-C4'-P energy: -73.960 tors. eta vs tors. theta energy: -155.627 Dist. restrs. and SS energy: 25.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1732.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.400065 (E_RNA) where: Base-Base interactions energy: -1224.249 where: short stacking energy: -503.705 Base-Backbone interact. energy: -1.617 local terms energy: -524.533805 where: bonds (distance) C4'-P energy: -98.507 bonds (distance) P-C4' energy: -110.259 flat angles C4'-P-C4' energy: -117.352 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -128.743 Dist. restrs. and SS energy: 17.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1632.371678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.371678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.924435 (E_RNA) where: Base-Base interactions energy: -1159.877 where: short stacking energy: -480.735 Base-Backbone interact. energy: -0.471 local terms energy: -486.575869 where: bonds (distance) C4'-P energy: -103.355 bonds (distance) P-C4' energy: -101.956 flat angles C4'-P-C4' energy: -111.593 flat angles P-C4'-P energy: -56.254 tors. eta vs tors. theta energy: -113.418 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1500.823226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.823226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.211680 (E_RNA) where: Base-Base interactions energy: -1054.725 where: short stacking energy: -452.200 Base-Backbone interact. energy: -1.975 local terms energy: -471.512224 where: bonds (distance) C4'-P energy: -107.389 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -107.367 flat angles P-C4'-P energy: -55.833 tors. eta vs tors. theta energy: -103.259 Dist. restrs. and SS energy: 27.388 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2281.455768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.455768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.478029 (E_RNA) where: Base-Base interactions energy: -1586.671 where: short stacking energy: -704.679 Base-Backbone interact. energy: -1.711 local terms energy: -704.095830 where: bonds (distance) C4'-P energy: -124.826 bonds (distance) P-C4' energy: -128.321 flat angles C4'-P-C4' energy: -145.958 flat angles P-C4'-P energy: -91.644 tors. eta vs tors. theta energy: -213.348 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2195.369758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.369758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.433393 (E_RNA) where: Base-Base interactions energy: -1533.575 where: short stacking energy: -669.919 Base-Backbone interact. energy: -0.290 local terms energy: -670.569163 where: bonds (distance) C4'-P energy: -111.919 bonds (distance) P-C4' energy: -126.478 flat angles C4'-P-C4' energy: -142.559 flat angles P-C4'-P energy: -99.001 tors. eta vs tors. theta energy: -190.612 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2146.923590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.923590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.941238 (E_RNA) where: Base-Base interactions energy: -1487.127 where: short stacking energy: -641.905 Base-Backbone interact. energy: -2.759 local terms energy: -672.055961 where: bonds (distance) C4'-P energy: -120.578 bonds (distance) P-C4' energy: -134.839 flat angles C4'-P-C4' energy: -123.666 flat angles P-C4'-P energy: -95.354 tors. eta vs tors. theta energy: -197.619 Dist. restrs. and SS energy: 15.018 (S_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: 48 Temperature: 1.050000 Total energy: -2108.875871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.875871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.275199 (E_RNA) where: Base-Base interactions energy: -1451.466 where: short stacking energy: -657.972 Base-Backbone interact. energy: -1.757 local terms energy: -668.052020 where: bonds (distance) C4'-P energy: -118.831 bonds (distance) P-C4' energy: -114.402 flat angles C4'-P-C4' energy: -144.894 flat angles P-C4'-P energy: -97.364 tors. eta vs tors. theta energy: -192.561 Dist. restrs. and SS energy: 12.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1979.564284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.564284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.243259 (E_RNA) where: Base-Base interactions energy: -1374.864 where: short stacking energy: -577.117 Base-Backbone interact. energy: 1.620 local terms energy: -615.999067 where: bonds (distance) C4'-P energy: -111.753 bonds (distance) P-C4' energy: -115.917 flat angles C4'-P-C4' energy: -132.829 flat angles P-C4'-P energy: -85.878 tors. eta vs tors. theta energy: -169.622 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: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1858.794679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.794679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.399564 (E_RNA) where: Base-Base interactions energy: -1280.986 where: short stacking energy: -529.455 Base-Backbone interact. energy: -1.243 local terms energy: -588.170618 where: bonds (distance) C4'-P energy: -101.144 bonds (distance) P-C4' energy: -112.324 flat angles C4'-P-C4' energy: -136.974 flat angles P-C4'-P energy: -91.540 tors. eta vs tors. theta energy: -146.189 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1822.497763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.497763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.190201 (E_RNA) where: Base-Base interactions energy: -1272.462 where: short stacking energy: -551.995 Base-Backbone interact. energy: -0.354 local terms energy: -567.374824 where: bonds (distance) C4'-P energy: -106.066 bonds (distance) P-C4' energy: -97.111 flat angles C4'-P-C4' energy: -124.691 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -155.862 Dist. restrs. and SS energy: 17.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1666.143481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.143481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.479755 (E_RNA) where: Base-Base interactions energy: -1140.410 where: short stacking energy: -466.816 Base-Backbone interact. energy: -1.587 local terms energy: -538.482820 where: bonds (distance) C4'-P energy: -105.105 bonds (distance) P-C4' energy: -97.733 flat angles C4'-P-C4' energy: -118.198 flat angles P-C4'-P energy: -80.821 tors. eta vs tors. theta energy: -136.626 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1590.579987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.579987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.268571 (E_RNA) where: Base-Base interactions energy: -1105.880 where: short stacking energy: -463.611 Base-Backbone interact. energy: -0.313 local terms energy: -515.076136 where: bonds (distance) C4'-P energy: -98.322 bonds (distance) P-C4' energy: -102.483 flat angles C4'-P-C4' energy: -119.796 flat angles P-C4'-P energy: -70.421 tors. eta vs tors. theta energy: -124.054 Dist. restrs. and SS energy: 30.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1535.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.430711 (E_RNA) where: Base-Base interactions energy: -1087.186 where: short stacking energy: -441.057 Base-Backbone interact. energy: 3.666 local terms energy: -469.910671 where: bonds (distance) C4'-P energy: -106.647 bonds (distance) P-C4' energy: -93.904 flat angles C4'-P-C4' energy: -101.173 flat angles P-C4'-P energy: -62.816 tors. eta vs tors. theta energy: -105.370 Dist. restrs. and SS energy: 17.704 (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: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2266.614504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.614504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.272421 (E_RNA) where: Base-Base interactions energy: -1562.575 where: short stacking energy: -699.847 Base-Backbone interact. energy: -3.257 local terms energy: -714.441012 where: bonds (distance) C4'-P energy: -116.586 bonds (distance) P-C4' energy: -121.766 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -113.958 tors. eta vs tors. theta energy: -209.003 Dist. restrs. and SS energy: 13.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2173.782036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.782036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.840097 (E_RNA) where: Base-Base interactions energy: -1499.501 where: short stacking energy: -666.206 Base-Backbone interact. energy: 0.621 local terms energy: -687.960569 where: bonds (distance) C4'-P energy: -130.642 bonds (distance) P-C4' energy: -124.063 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -101.939 tors. eta vs tors. theta energy: -196.129 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2090.226815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.226815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.083482 (E_RNA) where: Base-Base interactions energy: -1455.290 where: short stacking energy: -616.478 Base-Backbone interact. energy: 0.214 local terms energy: -644.008034 where: bonds (distance) C4'-P energy: -133.849 bonds (distance) P-C4' energy: -112.259 flat angles C4'-P-C4' energy: -119.579 flat angles P-C4'-P energy: -84.178 tors. eta vs tors. theta energy: -194.143 Dist. restrs. and SS energy: 8.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2056.811256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.811256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.791700 (E_RNA) where: Base-Base interactions energy: -1424.159 where: short stacking energy: -632.573 Base-Backbone interact. energy: -0.624 local terms energy: -645.007984 where: bonds (distance) C4'-P energy: -106.917 bonds (distance) P-C4' energy: -128.339 flat angles C4'-P-C4' energy: -141.310 flat angles P-C4'-P energy: -77.969 tors. eta vs tors. theta energy: -190.472 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2032.201242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.201242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.358613 (E_RNA) where: Base-Base interactions energy: -1439.507 where: short stacking energy: -613.656 Base-Backbone interact. energy: 1.141 local terms energy: -603.993298 where: bonds (distance) C4'-P energy: -104.012 bonds (distance) P-C4' energy: -121.757 flat angles C4'-P-C4' energy: -116.670 flat angles P-C4'-P energy: -77.529 tors. eta vs tors. theta energy: -184.026 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: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1871.004173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.004173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.694977 (E_RNA) where: Base-Base interactions energy: -1285.836 where: short stacking energy: -572.871 Base-Backbone interact. energy: -3.418 local terms energy: -603.441530 where: bonds (distance) C4'-P energy: -109.982 bonds (distance) P-C4' energy: -108.835 flat angles C4'-P-C4' energy: -128.791 flat angles P-C4'-P energy: -93.636 tors. eta vs tors. theta energy: -162.199 Dist. restrs. and SS energy: 21.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1831.147728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.147728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.924218 (E_RNA) where: Base-Base interactions energy: -1259.758 where: short stacking energy: -543.874 Base-Backbone interact. energy: 1.044 local terms energy: -585.209917 where: bonds (distance) C4'-P energy: -97.139 bonds (distance) P-C4' energy: -100.562 flat angles C4'-P-C4' energy: -135.977 flat angles P-C4'-P energy: -83.328 tors. eta vs tors. theta energy: -168.204 Dist. restrs. and SS energy: 12.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1663.994292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.994292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.942188 (E_RNA) where: Base-Base interactions energy: -1177.107 where: short stacking energy: -514.367 Base-Backbone interact. energy: -1.533 local terms energy: -512.301855 where: bonds (distance) C4'-P energy: -89.248 bonds (distance) P-C4' energy: -97.246 flat angles C4'-P-C4' energy: -123.433 flat angles P-C4'-P energy: -68.187 tors. eta vs tors. theta energy: -134.188 Dist. restrs. and SS energy: 26.948 (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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1642.271547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.271547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.352351 (E_RNA) where: Base-Base interactions energy: -1149.263 where: short stacking energy: -493.805 Base-Backbone interact. energy: 6.255 local terms energy: -520.344639 where: bonds (distance) C4'-P energy: -90.316 bonds (distance) P-C4' energy: -116.254 flat angles C4'-P-C4' energy: -111.450 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -132.805 Dist. restrs. and SS energy: 21.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1567.258908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.258908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.748113 (E_RNA) where: Base-Base interactions energy: -1130.409 where: short stacking energy: -439.761 Base-Backbone interact. energy: 2.292 local terms energy: -457.630615 where: bonds (distance) C4'-P energy: -98.730 bonds (distance) P-C4' energy: -86.038 flat angles C4'-P-C4' energy: -104.823 flat angles P-C4'-P energy: -62.656 tors. eta vs tors. theta energy: -105.383 Dist. restrs. and SS energy: 18.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2233.475250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.475250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.563355 (E_RNA) where: Base-Base interactions energy: -1516.970 where: short stacking energy: -672.908 Base-Backbone interact. energy: -2.752 local terms energy: -726.841911 where: bonds (distance) C4'-P energy: -126.422 bonds (distance) P-C4' energy: -147.588 flat angles C4'-P-C4' energy: -145.779 flat angles P-C4'-P energy: -98.836 tors. eta vs tors. theta energy: -208.216 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2176.302610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.302610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.278098 (E_RNA) where: Base-Base interactions energy: -1551.789 where: short stacking energy: -660.804 Base-Backbone interact. energy: -0.707 local terms energy: -641.782158 where: bonds (distance) C4'-P energy: -111.597 bonds (distance) P-C4' energy: -123.930 flat angles C4'-P-C4' energy: -122.378 flat angles P-C4'-P energy: -95.792 tors. eta vs tors. theta energy: -188.084 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2102.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.204803 (E_RNA) where: Base-Base interactions energy: -1468.574 where: short stacking energy: -642.521 Base-Backbone interact. energy: 1.914 local terms energy: -647.544279 where: bonds (distance) C4'-P energy: -109.848 bonds (distance) P-C4' energy: -127.195 flat angles C4'-P-C4' energy: -141.903 flat angles P-C4'-P energy: -76.679 tors. eta vs tors. theta energy: -191.919 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2017.946670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.946670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.945243 (E_RNA) where: Base-Base interactions energy: -1408.207 where: short stacking energy: -605.023 Base-Backbone interact. energy: 1.419 local terms energy: -623.157965 where: bonds (distance) C4'-P energy: -111.490 bonds (distance) P-C4' energy: -112.942 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -77.142 tors. eta vs tors. theta energy: -178.023 Dist. restrs. and SS energy: 11.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2051.060419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.060419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.643774 (E_RNA) where: Base-Base interactions energy: -1408.678 where: short stacking energy: -625.427 Base-Backbone interact. energy: 3.772 local terms energy: -657.737788 where: bonds (distance) C4'-P energy: -128.719 bonds (distance) P-C4' energy: -130.954 flat angles C4'-P-C4' energy: -135.340 flat angles P-C4'-P energy: -76.558 tors. eta vs tors. theta energy: -186.167 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1862.952574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.952574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.494993 (E_RNA) where: Base-Base interactions energy: -1269.723 where: short stacking energy: -540.811 Base-Backbone interact. energy: -0.115 local terms energy: -605.656561 where: bonds (distance) C4'-P energy: -118.890 bonds (distance) P-C4' energy: -115.905 flat angles C4'-P-C4' energy: -130.551 flat angles P-C4'-P energy: -81.408 tors. eta vs tors. theta energy: -158.903 Dist. restrs. and SS energy: 12.542 (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: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1790.808914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.808914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.139642 (E_RNA) where: Base-Base interactions energy: -1231.171 where: short stacking energy: -540.308 Base-Backbone interact. energy: -2.552 local terms energy: -569.416739 where: bonds (distance) C4'-P energy: -102.771 bonds (distance) P-C4' energy: -112.930 flat angles C4'-P-C4' energy: -125.700 flat angles P-C4'-P energy: -76.080 tors. eta vs tors. theta energy: -151.936 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1658.769027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.769027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.744405 (E_RNA) where: Base-Base interactions energy: -1149.744 where: short stacking energy: -492.863 Base-Backbone interact. energy: 0.606 local terms energy: -531.606358 where: bonds (distance) C4'-P energy: -106.441 bonds (distance) P-C4' energy: -102.358 flat angles C4'-P-C4' energy: -123.325 flat angles P-C4'-P energy: -76.218 tors. eta vs tors. theta energy: -123.264 Dist. restrs. and SS energy: 21.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1598.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.880825 (E_RNA) where: Base-Base interactions energy: -1106.739 where: short stacking energy: -471.761 Base-Backbone interact. energy: 1.733 local terms energy: -511.874238 where: bonds (distance) C4'-P energy: -97.185 bonds (distance) P-C4' energy: -94.795 flat angles C4'-P-C4' energy: -121.326 flat angles P-C4'-P energy: -66.865 tors. eta vs tors. theta energy: -131.704 Dist. restrs. and SS energy: 18.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1541.051798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.051798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.923397 (E_RNA) where: Base-Base interactions energy: -1059.550 where: short stacking energy: -456.221 Base-Backbone interact. energy: -2.159 local terms energy: -500.214397 where: bonds (distance) C4'-P energy: -96.640 bonds (distance) P-C4' energy: -103.432 flat angles C4'-P-C4' energy: -113.548 flat angles P-C4'-P energy: -65.658 tors. eta vs tors. theta energy: -120.936 Dist. restrs. and SS energy: 20.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2249.108245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.108245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.870496 (E_RNA) where: Base-Base interactions energy: -1526.619 where: short stacking energy: -695.255 Base-Backbone interact. energy: 2.392 local terms energy: -735.642873 where: bonds (distance) C4'-P energy: -138.148 bonds (distance) P-C4' energy: -124.002 flat angles C4'-P-C4' energy: -166.597 flat angles P-C4'-P energy: -101.142 tors. eta vs tors. theta energy: -205.754 Dist. restrs. and SS energy: 10.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2162.717899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.717899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.463343 (E_RNA) where: Base-Base interactions energy: -1491.781 where: short stacking energy: -629.455 Base-Backbone interact. energy: 0.587 local terms energy: -690.269137 where: bonds (distance) C4'-P energy: -126.826 bonds (distance) P-C4' energy: -132.662 flat angles C4'-P-C4' energy: -149.691 flat angles P-C4'-P energy: -91.895 tors. eta vs tors. theta energy: -189.195 Dist. restrs. and SS energy: 18.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2120.673888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.673888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.615835 (E_RNA) where: Base-Base interactions energy: -1477.722 where: short stacking energy: -666.734 Base-Backbone interact. energy: 0.447 local terms energy: -659.340788 where: bonds (distance) C4'-P energy: -115.434 bonds (distance) P-C4' energy: -126.483 flat angles C4'-P-C4' energy: -135.698 flat angles P-C4'-P energy: -81.036 tors. eta vs tors. theta energy: -200.690 Dist. restrs. and SS energy: 15.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2042.990719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.990719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.669992 (E_RNA) where: Base-Base interactions energy: -1410.852 where: short stacking energy: -590.068 Base-Backbone interact. energy: 0.118 local terms energy: -646.935875 where: bonds (distance) C4'-P energy: -111.032 bonds (distance) P-C4' energy: -121.732 flat angles C4'-P-C4' energy: -138.413 flat angles P-C4'-P energy: -93.630 tors. eta vs tors. theta energy: -182.129 Dist. restrs. and SS energy: 14.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2039.350230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.350230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.291073 (E_RNA) where: Base-Base interactions energy: -1422.327 where: short stacking energy: -604.761 Base-Backbone interact. energy: 4.467 local terms energy: -632.431417 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -122.972 flat angles C4'-P-C4' energy: -141.990 flat angles P-C4'-P energy: -86.090 tors. eta vs tors. theta energy: -185.868 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1877.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.084208 (E_RNA) where: Base-Base interactions energy: -1298.737 where: short stacking energy: -529.334 Base-Backbone interact. energy: 0.372 local terms energy: -594.719363 where: bonds (distance) C4'-P energy: -110.393 bonds (distance) P-C4' energy: -118.343 flat angles C4'-P-C4' energy: -121.723 flat angles P-C4'-P energy: -90.255 tors. eta vs tors. theta energy: -154.005 Dist. restrs. and SS energy: 15.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1795.602057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.602057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.216433 (E_RNA) where: Base-Base interactions energy: -1252.065 where: short stacking energy: -533.922 Base-Backbone interact. energy: -0.121 local terms energy: -561.030869 where: bonds (distance) C4'-P energy: -112.009 bonds (distance) P-C4' energy: -105.735 flat angles C4'-P-C4' energy: -123.340 flat angles P-C4'-P energy: -64.835 tors. eta vs tors. theta energy: -155.111 Dist. restrs. and SS energy: 17.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1689.031338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.031338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.974428 (E_RNA) where: Base-Base interactions energy: -1173.248 where: short stacking energy: -471.371 Base-Backbone interact. energy: -2.825 local terms energy: -533.901079 where: bonds (distance) C4'-P energy: -116.251 bonds (distance) P-C4' energy: -87.247 flat angles C4'-P-C4' energy: -117.519 flat angles P-C4'-P energy: -83.271 tors. eta vs tors. theta energy: -129.613 Dist. restrs. and SS energy: 20.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1574.282446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.282446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.081751 (E_RNA) where: Base-Base interactions energy: -1087.185 where: short stacking energy: -443.940 Base-Backbone interact. energy: 2.069 local terms energy: -504.965937 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -103.457 flat angles C4'-P-C4' energy: -98.754 flat angles P-C4'-P energy: -67.831 tors. eta vs tors. theta energy: -129.133 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1551.757702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.757702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.447615 (E_RNA) where: Base-Base interactions energy: -1072.737 where: short stacking energy: -458.331 Base-Backbone interact. energy: 2.704 local terms energy: -513.415142 where: bonds (distance) C4'-P energy: -104.735 bonds (distance) P-C4' energy: -110.423 flat angles C4'-P-C4' energy: -97.964 flat angles P-C4'-P energy: -71.989 tors. eta vs tors. theta energy: -128.304 Dist. restrs. and SS energy: 31.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2266.967060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.967060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.605781 (E_RNA) where: Base-Base interactions energy: -1569.218 where: short stacking energy: -707.808 Base-Backbone interact. energy: -2.140 local terms energy: -712.247700 where: bonds (distance) C4'-P energy: -125.579 bonds (distance) P-C4' energy: -139.827 flat angles C4'-P-C4' energy: -140.796 flat angles P-C4'-P energy: -91.601 tors. eta vs tors. theta energy: -214.444 Dist. restrs. and SS energy: 16.639 (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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2164.338454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.338454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.892833 (E_RNA) where: Base-Base interactions energy: -1519.245 where: short stacking energy: -645.046 Base-Backbone interact. energy: -3.025 local terms energy: -659.623006 where: bonds (distance) C4'-P energy: -121.575 bonds (distance) P-C4' energy: -127.081 flat angles C4'-P-C4' energy: -134.515 flat angles P-C4'-P energy: -94.841 tors. eta vs tors. theta energy: -181.611 Dist. restrs. and SS energy: 17.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2109.444339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.444339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.643621 (E_RNA) where: Base-Base interactions energy: -1468.927 where: short stacking energy: -642.191 Base-Backbone interact. energy: 0.121 local terms energy: -653.837338 where: bonds (distance) C4'-P energy: -118.693 bonds (distance) P-C4' energy: -110.308 flat angles C4'-P-C4' energy: -139.758 flat angles P-C4'-P energy: -90.472 tors. eta vs tors. theta energy: -194.606 Dist. restrs. and SS energy: 13.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2019.702418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.702418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.695179 (E_RNA) where: Base-Base interactions energy: -1405.490 where: short stacking energy: -598.622 Base-Backbone interact. energy: 1.272 local terms energy: -626.476937 where: bonds (distance) C4'-P energy: -118.884 bonds (distance) P-C4' energy: -115.098 flat angles C4'-P-C4' energy: -137.323 flat angles P-C4'-P energy: -88.341 tors. eta vs tors. theta energy: -166.830 Dist. restrs. and SS energy: 10.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2019.918955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.918955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.728590 (E_RNA) where: Base-Base interactions energy: -1413.300 where: short stacking energy: -603.648 Base-Backbone interact. energy: 0.064 local terms energy: -619.492027 where: bonds (distance) C4'-P energy: -107.831 bonds (distance) P-C4' energy: -129.216 flat angles C4'-P-C4' energy: -129.622 flat angles P-C4'-P energy: -77.306 tors. eta vs tors. theta energy: -175.517 Dist. restrs. and SS energy: 12.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1882.935027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.935027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.748315 (E_RNA) where: Base-Base interactions energy: -1305.936 where: short stacking energy: -552.638 Base-Backbone interact. energy: -1.299 local terms energy: -600.512656 where: bonds (distance) C4'-P energy: -108.921 bonds (distance) P-C4' energy: -125.252 flat angles C4'-P-C4' energy: -125.411 flat angles P-C4'-P energy: -86.975 tors. eta vs tors. theta energy: -153.954 Dist. restrs. and SS energy: 24.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1785.026898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.026898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.571088 (E_RNA) where: Base-Base interactions energy: -1244.554 where: short stacking energy: -537.547 Base-Backbone interact. energy: -1.092 local terms energy: -560.925377 where: bonds (distance) C4'-P energy: -98.905 bonds (distance) P-C4' energy: -113.958 flat angles C4'-P-C4' energy: -119.156 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -154.071 Dist. restrs. and SS energy: 21.544 (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: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1741.530394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.530394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.388702 (E_RNA) where: Base-Base interactions energy: -1231.438 where: short stacking energy: -496.350 Base-Backbone interact. energy: 0.589 local terms energy: -535.539579 where: bonds (distance) C4'-P energy: -105.127 bonds (distance) P-C4' energy: -109.939 flat angles C4'-P-C4' energy: -109.385 flat angles P-C4'-P energy: -77.457 tors. eta vs tors. theta energy: -133.632 Dist. restrs. and SS energy: 24.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1647.025856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.025856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.626197 (E_RNA) where: Base-Base interactions energy: -1177.872 where: short stacking energy: -491.609 Base-Backbone interact. energy: -0.946 local terms energy: -481.808222 where: bonds (distance) C4'-P energy: -72.610 bonds (distance) P-C4' energy: -99.346 flat angles C4'-P-C4' energy: -109.766 flat angles P-C4'-P energy: -66.267 tors. eta vs tors. theta energy: -133.820 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: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1507.531199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.531199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.445923 (E_RNA) where: Base-Base interactions energy: -1065.629 where: short stacking energy: -448.331 Base-Backbone interact. energy: -1.443 local terms energy: -463.373261 where: bonds (distance) C4'-P energy: -85.756 bonds (distance) P-C4' energy: -122.240 flat angles C4'-P-C4' energy: -93.718 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -122.863 Dist. restrs. and SS energy: 22.915 (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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2273.653897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.653897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.309913 (E_RNA) where: Base-Base interactions energy: -1575.424 where: short stacking energy: -704.961 Base-Backbone interact. energy: -0.907 local terms energy: -707.979240 where: bonds (distance) C4'-P energy: -129.610 bonds (distance) P-C4' energy: -125.551 flat angles C4'-P-C4' energy: -151.510 flat angles P-C4'-P energy: -99.109 tors. eta vs tors. theta energy: -202.201 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2185.731800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.731800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.281170 (E_RNA) where: Base-Base interactions energy: -1534.439 where: short stacking energy: -656.615 Base-Backbone interact. energy: -1.400 local terms energy: -668.441835 where: bonds (distance) C4'-P energy: -115.537 bonds (distance) P-C4' energy: -144.998 flat angles C4'-P-C4' energy: -133.417 flat angles P-C4'-P energy: -90.794 tors. eta vs tors. theta energy: -183.696 Dist. restrs. and SS energy: 18.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2142.831922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.831922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.928045 (E_RNA) where: Base-Base interactions energy: -1489.108 where: short stacking energy: -646.631 Base-Backbone interact. energy: -2.436 local terms energy: -661.384066 where: bonds (distance) C4'-P energy: -136.267 bonds (distance) P-C4' energy: -122.080 flat angles C4'-P-C4' energy: -137.449 flat angles P-C4'-P energy: -86.819 tors. eta vs tors. theta energy: -178.769 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2062.560583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.560583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.826727 (E_RNA) where: Base-Base interactions energy: -1430.757 where: short stacking energy: -594.910 Base-Backbone interact. energy: -2.788 local terms energy: -639.282133 where: bonds (distance) C4'-P energy: -105.433 bonds (distance) P-C4' energy: -120.947 flat angles C4'-P-C4' energy: -139.082 flat angles P-C4'-P energy: -81.331 tors. eta vs tors. theta energy: -192.490 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1982.511813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.511813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.763278 (E_RNA) where: Base-Base interactions energy: -1362.439 where: short stacking energy: -568.960 Base-Backbone interact. energy: -4.733 local terms energy: -629.591481 where: bonds (distance) C4'-P energy: -110.461 bonds (distance) P-C4' energy: -129.955 flat angles C4'-P-C4' energy: -127.750 flat angles P-C4'-P energy: -92.330 tors. eta vs tors. theta energy: -169.096 Dist. restrs. and SS energy: 14.251 (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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1885.843445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.843445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.387642 (E_RNA) where: Base-Base interactions energy: -1324.619 where: short stacking energy: -571.689 Base-Backbone interact. energy: -2.483 local terms energy: -577.286237 where: bonds (distance) C4'-P energy: -112.119 bonds (distance) P-C4' energy: -100.641 flat angles C4'-P-C4' energy: -120.943 flat angles P-C4'-P energy: -78.693 tors. eta vs tors. theta energy: -164.891 Dist. restrs. and SS energy: 18.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1805.545089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.545089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.059338 (E_RNA) where: Base-Base interactions energy: -1267.474 where: short stacking energy: -515.459 Base-Backbone interact. energy: -2.206 local terms energy: -548.379554 where: bonds (distance) C4'-P energy: -95.614 bonds (distance) P-C4' energy: -111.646 flat angles C4'-P-C4' energy: -125.008 flat angles P-C4'-P energy: -73.945 tors. eta vs tors. theta energy: -142.167 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1677.626263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.626263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.025444 (E_RNA) where: Base-Base interactions energy: -1196.072 where: short stacking energy: -489.530 Base-Backbone interact. energy: 3.707 local terms energy: -509.660013 where: bonds (distance) C4'-P energy: -96.893 bonds (distance) P-C4' energy: -103.153 flat angles C4'-P-C4' energy: -97.601 flat angles P-C4'-P energy: -83.193 tors. eta vs tors. theta energy: -128.820 Dist. restrs. and SS energy: 24.399 (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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1670.954339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.954339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.969526 (E_RNA) where: Base-Base interactions energy: -1193.816 where: short stacking energy: -473.577 Base-Backbone interact. energy: -0.382 local terms energy: -490.771767 where: bonds (distance) C4'-P energy: -90.082 bonds (distance) P-C4' energy: -88.356 flat angles C4'-P-C4' energy: -120.869 flat angles P-C4'-P energy: -61.859 tors. eta vs tors. theta energy: -129.606 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1495.709250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.709250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.788550 (E_RNA) where: Base-Base interactions energy: -1036.983 where: short stacking energy: -417.478 Base-Backbone interact. energy: -0.953 local terms energy: -494.853297 where: bonds (distance) C4'-P energy: -97.915 bonds (distance) P-C4' energy: -97.406 flat angles C4'-P-C4' energy: -119.725 flat angles P-C4'-P energy: -77.449 tors. eta vs tors. theta energy: -102.357 Dist. restrs. and SS energy: 37.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2274.784763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.784763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.240490 (E_RNA) where: Base-Base interactions energy: -1572.537 where: short stacking energy: -680.406 Base-Backbone interact. energy: -2.109 local terms energy: -710.594793 where: bonds (distance) C4'-P energy: -121.879 bonds (distance) P-C4' energy: -143.390 flat angles C4'-P-C4' energy: -140.333 flat angles P-C4'-P energy: -94.531 tors. eta vs tors. theta energy: -210.463 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2195.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.708006 (E_RNA) where: Base-Base interactions energy: -1534.687 where: short stacking energy: -636.880 Base-Backbone interact. energy: -1.959 local terms energy: -675.062641 where: bonds (distance) C4'-P energy: -136.219 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -139.701 flat angles P-C4'-P energy: -95.405 tors. eta vs tors. theta energy: -181.265 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2111.456210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.456210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.231924 (E_RNA) where: Base-Base interactions energy: -1471.113 where: short stacking energy: -638.814 Base-Backbone interact. energy: 2.064 local terms energy: -652.183049 where: bonds (distance) C4'-P energy: -124.049 bonds (distance) P-C4' energy: -132.968 flat angles C4'-P-C4' energy: -135.365 flat angles P-C4'-P energy: -75.364 tors. eta vs tors. theta energy: -184.437 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2026.872663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.963318 (E_RNA) where: Base-Base interactions energy: -1414.654 where: short stacking energy: -607.739 Base-Backbone interact. energy: -3.703 local terms energy: -618.606200 where: bonds (distance) C4'-P energy: -111.857 bonds (distance) P-C4' energy: -108.224 flat angles C4'-P-C4' energy: -136.849 flat angles P-C4'-P energy: -88.461 tors. eta vs tors. theta energy: -173.214 Dist. restrs. and SS energy: 10.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1948.330984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.330984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.155438 (E_RNA) where: Base-Base interactions energy: -1357.736 where: short stacking energy: -561.597 Base-Backbone interact. energy: -0.731 local terms energy: -605.688664 where: bonds (distance) C4'-P energy: -107.169 bonds (distance) P-C4' energy: -117.602 flat angles C4'-P-C4' energy: -130.612 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -165.635 Dist. restrs. and SS energy: 15.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1898.897873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.897873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.781072 (E_RNA) where: Base-Base interactions energy: -1327.812 where: short stacking energy: -545.458 Base-Backbone interact. energy: -0.555 local terms energy: -584.413291 where: bonds (distance) C4'-P energy: -115.000 bonds (distance) P-C4' energy: -117.939 flat angles C4'-P-C4' energy: -120.793 flat angles P-C4'-P energy: -85.254 tors. eta vs tors. theta energy: -145.428 Dist. restrs. and SS energy: 13.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1818.765765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.765765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.882369 (E_RNA) where: Base-Base interactions energy: -1300.528 where: short stacking energy: -538.767 Base-Backbone interact. energy: -1.007 local terms energy: -529.347022 where: bonds (distance) C4'-P energy: -93.814 bonds (distance) P-C4' energy: -92.171 flat angles C4'-P-C4' energy: -116.454 flat angles P-C4'-P energy: -74.491 tors. eta vs tors. theta energy: -152.417 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1730.173901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.173901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.467279 (E_RNA) where: Base-Base interactions energy: -1198.264 where: short stacking energy: -486.792 Base-Backbone interact. energy: -1.279 local terms energy: -555.924320 where: bonds (distance) C4'-P energy: -105.520 bonds (distance) P-C4' energy: -116.904 flat angles C4'-P-C4' energy: -117.599 flat angles P-C4'-P energy: -80.339 tors. eta vs tors. theta energy: -135.562 Dist. restrs. and SS energy: 25.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1712.295807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.295807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.892701 (E_RNA) where: Base-Base interactions energy: -1207.432 where: short stacking energy: -522.847 Base-Backbone interact. energy: -0.640 local terms energy: -532.820689 where: bonds (distance) C4'-P energy: -102.241 bonds (distance) P-C4' energy: -105.014 flat angles C4'-P-C4' energy: -124.135 flat angles P-C4'-P energy: -66.314 tors. eta vs tors. theta energy: -135.118 Dist. restrs. and SS energy: 28.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1423.448748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.448748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.559767 (E_RNA) where: Base-Base interactions energy: -1013.989 where: short stacking energy: -405.078 Base-Backbone interact. energy: 6.889 local terms energy: -449.459132 where: bonds (distance) C4'-P energy: -89.203 bonds (distance) P-C4' energy: -85.552 flat angles C4'-P-C4' energy: -107.653 flat angles P-C4'-P energy: -65.533 tors. eta vs tors. theta energy: -101.518 Dist. restrs. and SS energy: 33.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2274.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.733490 (E_RNA) where: Base-Base interactions energy: -1585.215 where: short stacking energy: -697.769 Base-Backbone interact. energy: -0.204 local terms energy: -695.314899 where: bonds (distance) C4'-P energy: -117.733 bonds (distance) P-C4' energy: -117.258 flat angles C4'-P-C4' energy: -145.737 flat angles P-C4'-P energy: -102.748 tors. eta vs tors. theta energy: -211.838 Dist. restrs. and SS energy: 6.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2196.197388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.197388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.141704 (E_RNA) where: Base-Base interactions energy: -1507.569 where: short stacking energy: -633.028 Base-Backbone interact. energy: -1.396 local terms energy: -699.176252 where: bonds (distance) C4'-P energy: -114.813 bonds (distance) P-C4' energy: -144.578 flat angles C4'-P-C4' energy: -142.308 flat angles P-C4'-P energy: -101.146 tors. eta vs tors. theta energy: -196.332 Dist. restrs. and SS energy: 11.944 (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: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2135.840091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.840091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.170114 (E_RNA) where: Base-Base interactions energy: -1499.709 where: short stacking energy: -655.117 Base-Backbone interact. energy: 1.517 local terms energy: -648.977926 where: bonds (distance) C4'-P energy: -125.691 bonds (distance) P-C4' energy: -116.992 flat angles C4'-P-C4' energy: -145.804 flat angles P-C4'-P energy: -80.399 tors. eta vs tors. theta energy: -180.092 Dist. restrs. and SS energy: 11.330 (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: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2016.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.420806 (E_RNA) where: Base-Base interactions energy: -1401.749 where: short stacking energy: -611.921 Base-Backbone interact. energy: -0.901 local terms energy: -622.770269 where: bonds (distance) C4'-P energy: -94.381 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -150.323 flat angles P-C4'-P energy: -82.287 tors. eta vs tors. theta energy: -175.060 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1975.354501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.354501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.677197 (E_RNA) where: Base-Base interactions energy: -1370.985 where: short stacking energy: -561.470 Base-Backbone interact. energy: -0.389 local terms energy: -616.303394 where: bonds (distance) C4'-P energy: -119.994 bonds (distance) P-C4' energy: -108.743 flat angles C4'-P-C4' energy: -128.920 flat angles P-C4'-P energy: -87.457 tors. eta vs tors. theta energy: -171.190 Dist. restrs. and SS energy: 12.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1894.087278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.087278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.220295 (E_RNA) where: Base-Base interactions energy: -1319.269 where: short stacking energy: -563.541 Base-Backbone interact. energy: -0.353 local terms energy: -593.598234 where: bonds (distance) C4'-P energy: -114.741 bonds (distance) P-C4' energy: -108.795 flat angles C4'-P-C4' energy: -137.798 flat angles P-C4'-P energy: -69.745 tors. eta vs tors. theta energy: -162.519 Dist. restrs. and SS energy: 19.133 (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: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1781.289116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.289116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.838833 (E_RNA) where: Base-Base interactions energy: -1236.250 where: short stacking energy: -512.817 Base-Backbone interact. energy: -1.209 local terms energy: -559.379075 where: bonds (distance) C4'-P energy: -116.938 bonds (distance) P-C4' energy: -111.721 flat angles C4'-P-C4' energy: -112.641 flat angles P-C4'-P energy: -69.652 tors. eta vs tors. theta energy: -148.426 Dist. restrs. and SS energy: 15.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1727.311368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.311368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.694490 (E_RNA) where: Base-Base interactions energy: -1196.412 where: short stacking energy: -527.584 Base-Backbone interact. energy: -0.310 local terms energy: -551.972862 where: bonds (distance) C4'-P energy: -85.363 bonds (distance) P-C4' energy: -118.243 flat angles C4'-P-C4' energy: -124.947 flat angles P-C4'-P energy: -73.503 tors. eta vs tors. theta energy: -149.917 Dist. restrs. and SS energy: 21.383 (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: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1683.535669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.535669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.021134 (E_RNA) where: Base-Base interactions energy: -1194.284 where: short stacking energy: -487.624 Base-Backbone interact. energy: 1.098 local terms energy: -516.835550 where: bonds (distance) C4'-P energy: -101.561 bonds (distance) P-C4' energy: -108.232 flat angles C4'-P-C4' energy: -111.616 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -135.138 Dist. restrs. and SS energy: 26.485 (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: 55 Temperature: 1.350000 Total energy: -1398.153456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.153456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.559834 (E_RNA) where: Base-Base interactions energy: -944.308 where: short stacking energy: -389.355 Base-Backbone interact. energy: -0.973 local terms energy: -477.278220 where: bonds (distance) C4'-P energy: -94.858 bonds (distance) P-C4' energy: -112.210 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -74.906 tors. eta vs tors. theta energy: -95.554 Dist. restrs. and SS energy: 24.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2296.688849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.688849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.521344 (E_RNA) where: Base-Base interactions energy: -1570.923 where: short stacking energy: -699.912 Base-Backbone interact. energy: -1.366 local terms energy: -733.232534 where: bonds (distance) C4'-P energy: -138.350 bonds (distance) P-C4' energy: -123.975 flat angles C4'-P-C4' energy: -159.790 flat angles P-C4'-P energy: -96.574 tors. eta vs tors. theta energy: -214.543 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2178.227800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.227800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.838611 (E_RNA) where: Base-Base interactions energy: -1509.880 where: short stacking energy: -646.799 Base-Backbone interact. energy: -0.860 local terms energy: -681.099037 where: bonds (distance) C4'-P energy: -125.569 bonds (distance) P-C4' energy: -130.588 flat angles C4'-P-C4' energy: -142.418 flat angles P-C4'-P energy: -88.681 tors. eta vs tors. theta energy: -193.842 Dist. restrs. and SS energy: 13.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2068.372289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.372289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.488257 (E_RNA) where: Base-Base interactions energy: -1442.305 where: short stacking energy: -637.257 Base-Backbone interact. energy: 1.079 local terms energy: -637.261783 where: bonds (distance) C4'-P energy: -108.878 bonds (distance) P-C4' energy: -114.084 flat angles C4'-P-C4' energy: -147.431 flat angles P-C4'-P energy: -79.939 tors. eta vs tors. theta energy: -186.930 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2081.488160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.488160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.939450 (E_RNA) where: Base-Base interactions energy: -1441.471 where: short stacking energy: -613.139 Base-Backbone interact. energy: -0.722 local terms energy: -652.745698 where: bonds (distance) C4'-P energy: -108.818 bonds (distance) P-C4' energy: -131.311 flat angles C4'-P-C4' energy: -136.750 flat angles P-C4'-P energy: -89.651 tors. eta vs tors. theta energy: -186.215 Dist. restrs. and SS energy: 13.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1928.558082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.558082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.661772 (E_RNA) where: Base-Base interactions energy: -1359.089 where: short stacking energy: -592.976 Base-Backbone interact. energy: 3.984 local terms energy: -588.556488 where: bonds (distance) C4'-P energy: -113.147 bonds (distance) P-C4' energy: -113.971 flat angles C4'-P-C4' energy: -118.083 flat angles P-C4'-P energy: -79.426 tors. eta vs tors. theta energy: -163.930 Dist. restrs. and SS energy: 15.104 (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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1944.743752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.743752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.735879 (E_RNA) where: Base-Base interactions energy: -1357.224 where: short stacking energy: -563.796 Base-Backbone interact. energy: 1.128 local terms energy: -608.640121 where: bonds (distance) C4'-P energy: -117.221 bonds (distance) P-C4' energy: -105.780 flat angles C4'-P-C4' energy: -124.703 flat angles P-C4'-P energy: -90.917 tors. eta vs tors. theta energy: -170.019 Dist. restrs. and SS energy: 19.992 (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: 56 Temperature: 1.200000 Total energy: -1764.537875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.537875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.403826 (E_RNA) where: Base-Base interactions energy: -1227.223 where: short stacking energy: -525.395 Base-Backbone interact. energy: 2.340 local terms energy: -560.520116 where: bonds (distance) C4'-P energy: -107.903 bonds (distance) P-C4' energy: -96.363 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -78.124 tors. eta vs tors. theta energy: -149.939 Dist. restrs. and SS energy: 20.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1743.788369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.788369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.734522 (E_RNA) where: Base-Base interactions energy: -1221.358 where: short stacking energy: -525.476 Base-Backbone interact. energy: -1.765 local terms energy: -534.611228 where: bonds (distance) C4'-P energy: -95.932 bonds (distance) P-C4' energy: -100.450 flat angles C4'-P-C4' energy: -123.882 flat angles P-C4'-P energy: -67.351 tors. eta vs tors. theta energy: -146.996 Dist. restrs. and SS energy: 13.946 (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: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1633.412906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.412906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.882463 (E_RNA) where: Base-Base interactions energy: -1181.187 where: short stacking energy: -479.485 Base-Backbone interact. energy: -0.960 local terms energy: -481.735283 where: bonds (distance) C4'-P energy: -105.815 bonds (distance) P-C4' energy: -85.215 flat angles C4'-P-C4' energy: -116.643 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -130.407 Dist. restrs. and SS energy: 30.470 (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: 56 Temperature: 1.350000 Total energy: -1457.330273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.330273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.222390 (E_RNA) where: Base-Base interactions energy: -1001.780 where: short stacking energy: -410.677 Base-Backbone interact. energy: -0.984 local terms energy: -478.458035 where: bonds (distance) C4'-P energy: -106.153 bonds (distance) P-C4' energy: -95.929 flat angles C4'-P-C4' energy: -112.205 flat angles P-C4'-P energy: -69.894 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 23.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2273.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.874074 (E_RNA) where: Base-Base interactions energy: -1582.721 where: short stacking energy: -681.218 Base-Backbone interact. energy: 0.491 local terms energy: -698.643824 where: bonds (distance) C4'-P energy: -122.215 bonds (distance) P-C4' energy: -131.976 flat angles C4'-P-C4' energy: -149.736 flat angles P-C4'-P energy: -81.740 tors. eta vs tors. theta energy: -212.976 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: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2172.371740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.371740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.416411 (E_RNA) where: Base-Base interactions energy: -1503.754 where: short stacking energy: -660.954 Base-Backbone interact. energy: -0.408 local terms energy: -680.254716 where: bonds (distance) C4'-P energy: -127.309 bonds (distance) P-C4' energy: -119.027 flat angles C4'-P-C4' energy: -149.564 flat angles P-C4'-P energy: -97.462 tors. eta vs tors. theta energy: -186.893 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2097.310514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.310514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.905109 (E_RNA) where: Base-Base interactions energy: -1476.559 where: short stacking energy: -632.761 Base-Backbone interact. energy: -1.884 local terms energy: -631.462621 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -104.430 flat angles C4'-P-C4' energy: -136.360 flat angles P-C4'-P energy: -81.022 tors. eta vs tors. theta energy: -182.855 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2047.401675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.401675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.631981 (E_RNA) where: Base-Base interactions energy: -1432.618 where: short stacking energy: -604.459 Base-Backbone interact. energy: -0.669 local terms energy: -625.344581 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -114.486 flat angles C4'-P-C4' energy: -131.663 flat angles P-C4'-P energy: -83.405 tors. eta vs tors. theta energy: -191.409 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: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1919.815250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.815250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.173282 (E_RNA) where: Base-Base interactions energy: -1351.639 where: short stacking energy: -582.668 Base-Backbone interact. energy: 5.674 local terms energy: -584.207509 where: bonds (distance) C4'-P energy: -102.696 bonds (distance) P-C4' energy: -105.360 flat angles C4'-P-C4' energy: -130.664 flat angles P-C4'-P energy: -85.774 tors. eta vs tors. theta energy: -159.713 Dist. restrs. and SS energy: 10.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1892.237938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.237938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.045199 (E_RNA) where: Base-Base interactions energy: -1291.268 where: short stacking energy: -560.273 Base-Backbone interact. energy: -5.685 local terms energy: -610.091808 where: bonds (distance) C4'-P energy: -118.195 bonds (distance) P-C4' energy: -121.797 flat angles C4'-P-C4' energy: -121.049 flat angles P-C4'-P energy: -82.404 tors. eta vs tors. theta energy: -166.646 Dist. restrs. and SS energy: 14.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1822.600608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.600608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.469576 (E_RNA) where: Base-Base interactions energy: -1271.418 where: short stacking energy: -570.342 Base-Backbone interact. energy: -1.019 local terms energy: -568.032015 where: bonds (distance) C4'-P energy: -111.997 bonds (distance) P-C4' energy: -96.600 flat angles C4'-P-C4' energy: -134.965 flat angles P-C4'-P energy: -69.913 tors. eta vs tors. theta energy: -154.558 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1727.995934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.995934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.508537 (E_RNA) where: Base-Base interactions energy: -1243.509 where: short stacking energy: -496.849 Base-Backbone interact. energy: -1.405 local terms energy: -502.594343 where: bonds (distance) C4'-P energy: -95.910 bonds (distance) P-C4' energy: -103.606 flat angles C4'-P-C4' energy: -88.096 flat angles P-C4'-P energy: -78.058 tors. eta vs tors. theta energy: -136.924 Dist. restrs. and SS energy: 19.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1658.348544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.348544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.932006 (E_RNA) where: Base-Base interactions energy: -1176.329 where: short stacking energy: -469.864 Base-Backbone interact. energy: 0.234 local terms energy: -497.837440 where: bonds (distance) C4'-P energy: -90.525 bonds (distance) P-C4' energy: -103.735 flat angles C4'-P-C4' energy: -111.920 flat angles P-C4'-P energy: -68.581 tors. eta vs tors. theta energy: -123.076 Dist. restrs. and SS energy: 15.583 (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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1462.096980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.096980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.327642 (E_RNA) where: Base-Base interactions energy: -995.728 where: short stacking energy: -433.717 Base-Backbone interact. energy: -2.752 local terms energy: -489.847595 where: bonds (distance) C4'-P energy: -100.906 bonds (distance) P-C4' energy: -98.839 flat angles C4'-P-C4' energy: -104.043 flat angles P-C4'-P energy: -73.135 tors. eta vs tors. theta energy: -112.924 Dist. restrs. and SS energy: 26.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2271.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.474450 (E_RNA) where: Base-Base interactions energy: -1582.374 where: short stacking energy: -684.571 Base-Backbone interact. energy: -1.567 local terms energy: -697.532851 where: bonds (distance) C4'-P energy: -119.862 bonds (distance) P-C4' energy: -125.072 flat angles C4'-P-C4' energy: -148.331 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -212.393 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2159.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.438209 (E_RNA) where: Base-Base interactions energy: -1493.558 where: short stacking energy: -662.796 Base-Backbone interact. energy: -2.313 local terms energy: -678.567184 where: bonds (distance) C4'-P energy: -126.207 bonds (distance) P-C4' energy: -119.873 flat angles C4'-P-C4' energy: -148.143 flat angles P-C4'-P energy: -99.783 tors. eta vs tors. theta energy: -184.561 Dist. restrs. and SS energy: 14.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2092.475312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.475312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.965514 (E_RNA) where: Base-Base interactions energy: -1437.501 where: short stacking energy: -629.578 Base-Backbone interact. energy: 2.151 local terms energy: -662.615227 where: bonds (distance) C4'-P energy: -132.061 bonds (distance) P-C4' energy: -122.137 flat angles C4'-P-C4' energy: -146.893 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -187.259 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2052.840887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.840887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.124438 (E_RNA) where: Base-Base interactions energy: -1421.385 where: short stacking energy: -602.606 Base-Backbone interact. energy: 0.009 local terms energy: -645.748478 where: bonds (distance) C4'-P energy: -121.285 bonds (distance) P-C4' energy: -117.901 flat angles C4'-P-C4' energy: -135.685 flat angles P-C4'-P energy: -81.107 tors. eta vs tors. theta energy: -189.770 Dist. restrs. and SS energy: 14.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1927.788711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.788711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.874423 (E_RNA) where: Base-Base interactions energy: -1358.362 where: short stacking energy: -574.108 Base-Backbone interact. energy: 1.207 local terms energy: -580.719069 where: bonds (distance) C4'-P energy: -108.198 bonds (distance) P-C4' energy: -99.519 flat angles C4'-P-C4' energy: -130.675 flat angles P-C4'-P energy: -79.668 tors. eta vs tors. theta energy: -162.659 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1892.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.408866 (E_RNA) where: Base-Base interactions energy: -1317.514 where: short stacking energy: -575.072 Base-Backbone interact. energy: -4.247 local terms energy: -592.648138 where: bonds (distance) C4'-P energy: -122.412 bonds (distance) P-C4' energy: -108.023 flat angles C4'-P-C4' energy: -114.554 flat angles P-C4'-P energy: -80.009 tors. eta vs tors. theta energy: -167.649 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1842.788449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.788449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.665807 (E_RNA) where: Base-Base interactions energy: -1292.115 where: short stacking energy: -544.130 Base-Backbone interact. energy: 2.234 local terms energy: -563.784957 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -118.481 flat angles C4'-P-C4' energy: -112.469 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -146.190 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1728.626803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.626803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.141416 (E_RNA) where: Base-Base interactions energy: -1189.180 where: short stacking energy: -504.746 Base-Backbone interact. energy: -1.852 local terms energy: -551.109260 where: bonds (distance) C4'-P energy: -110.130 bonds (distance) P-C4' energy: -102.408 flat angles C4'-P-C4' energy: -113.790 flat angles P-C4'-P energy: -72.556 tors. eta vs tors. theta energy: -152.224 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1651.098244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.098244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.799581 (E_RNA) where: Base-Base interactions energy: -1185.150 where: short stacking energy: -461.213 Base-Backbone interact. energy: 1.767 local terms energy: -480.416787 where: bonds (distance) C4'-P energy: -107.982 bonds (distance) P-C4' energy: -87.134 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -56.158 tors. eta vs tors. theta energy: -120.486 Dist. restrs. and SS energy: 12.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1468.210448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.210448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.667178 (E_RNA) where: Base-Base interactions energy: -1043.964 where: short stacking energy: -431.734 Base-Backbone interact. energy: -2.128 local terms energy: -449.575360 where: bonds (distance) C4'-P energy: -82.013 bonds (distance) P-C4' energy: -104.582 flat angles C4'-P-C4' energy: -100.772 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -111.334 Dist. restrs. and SS energy: 27.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2266.643857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.643857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.856550 (E_RNA) where: Base-Base interactions energy: -1581.822 where: short stacking energy: -695.801 Base-Backbone interact. energy: -2.049 local terms energy: -689.985670 where: bonds (distance) C4'-P energy: -114.425 bonds (distance) P-C4' energy: -130.881 flat angles C4'-P-C4' energy: -142.470 flat angles P-C4'-P energy: -96.633 tors. eta vs tors. theta energy: -205.577 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2186.302843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.302843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.333713 (E_RNA) where: Base-Base interactions energy: -1513.939 where: short stacking energy: -674.463 Base-Backbone interact. energy: -3.818 local terms energy: -684.576736 where: bonds (distance) C4'-P energy: -116.527 bonds (distance) P-C4' energy: -134.277 flat angles C4'-P-C4' energy: -141.091 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -192.679 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2121.205600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.205600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.831407 (E_RNA) where: Base-Base interactions energy: -1456.296 where: short stacking energy: -639.728 Base-Backbone interact. energy: -1.764 local terms energy: -668.771788 where: bonds (distance) C4'-P energy: -117.590 bonds (distance) P-C4' energy: -136.204 flat angles C4'-P-C4' energy: -145.044 flat angles P-C4'-P energy: -83.332 tors. eta vs tors. theta energy: -186.602 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: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2048.930180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.332594 (E_RNA) where: Base-Base interactions energy: -1414.629 where: short stacking energy: -606.689 Base-Backbone interact. energy: 1.318 local terms energy: -646.021023 where: bonds (distance) C4'-P energy: -126.686 bonds (distance) P-C4' energy: -120.890 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -95.399 tors. eta vs tors. theta energy: -178.959 Dist. restrs. and SS energy: 10.402 (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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1917.261528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.261528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.500166 (E_RNA) where: Base-Base interactions energy: -1332.453 where: short stacking energy: -559.919 Base-Backbone interact. energy: 2.952 local terms energy: -602.999184 where: bonds (distance) C4'-P energy: -121.051 bonds (distance) P-C4' energy: -121.688 flat angles C4'-P-C4' energy: -138.939 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -151.959 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1883.540085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.540085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.201689 (E_RNA) where: Base-Base interactions energy: -1324.406 where: short stacking energy: -561.713 Base-Backbone interact. energy: -1.697 local terms energy: -578.098520 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -118.983 flat angles C4'-P-C4' energy: -123.792 flat angles P-C4'-P energy: -72.251 tors. eta vs tors. theta energy: -157.180 Dist. restrs. and SS energy: 20.662 (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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1836.675701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.675701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.363453 (E_RNA) where: Base-Base interactions energy: -1290.953 where: short stacking energy: -553.207 Base-Backbone interact. energy: 2.641 local terms energy: -563.051683 where: bonds (distance) C4'-P energy: -114.334 bonds (distance) P-C4' energy: -120.878 flat angles C4'-P-C4' energy: -110.495 flat angles P-C4'-P energy: -70.679 tors. eta vs tors. theta energy: -146.666 Dist. restrs. and SS energy: 14.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1657.283823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.283823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.647523 (E_RNA) where: Base-Base interactions energy: -1175.973 where: short stacking energy: -483.893 Base-Backbone interact. energy: 0.678 local terms energy: -500.352460 where: bonds (distance) C4'-P energy: -84.947 bonds (distance) P-C4' energy: -104.912 flat angles C4'-P-C4' energy: -119.289 flat angles P-C4'-P energy: -65.578 tors. eta vs tors. theta energy: -125.627 Dist. restrs. and SS energy: 18.364 (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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1612.101631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.101631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.920377 (E_RNA) where: Base-Base interactions energy: -1112.332 where: short stacking energy: -470.391 Base-Backbone interact. energy: 2.885 local terms energy: -526.472904 where: bonds (distance) C4'-P energy: -92.039 bonds (distance) P-C4' energy: -119.157 flat angles C4'-P-C4' energy: -109.332 flat angles P-C4'-P energy: -73.398 tors. eta vs tors. theta energy: -132.547 Dist. restrs. and SS energy: 23.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1476.101602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.101602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.811535 (E_RNA) where: Base-Base interactions energy: -1042.382 where: short stacking energy: -410.378 Base-Backbone interact. energy: -1.930 local terms energy: -464.499109 where: bonds (distance) C4'-P energy: -101.651 bonds (distance) P-C4' energy: -114.009 flat angles C4'-P-C4' energy: -115.511 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -98.720 Dist. restrs. and SS energy: 32.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2313.163951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.163951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.755584 (E_RNA) where: Base-Base interactions energy: -1595.053 where: short stacking energy: -713.085 Base-Backbone interact. energy: -0.766 local terms energy: -729.935666 where: bonds (distance) C4'-P energy: -136.102 bonds (distance) P-C4' energy: -121.850 flat angles C4'-P-C4' energy: -154.702 flat angles P-C4'-P energy: -101.317 tors. eta vs tors. theta energy: -215.965 Dist. restrs. and SS energy: 12.592 (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: 60 Temperature: 0.950000 Total energy: -2178.985907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.985907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.904296 (E_RNA) where: Base-Base interactions energy: -1528.240 where: short stacking energy: -642.262 Base-Backbone interact. energy: 1.937 local terms energy: -668.601582 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -128.056 flat angles C4'-P-C4' energy: -140.925 flat angles P-C4'-P energy: -102.096 tors. eta vs tors. theta energy: -182.336 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: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2155.214038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.214038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.934039 (E_RNA) where: Base-Base interactions energy: -1493.887 where: short stacking energy: -627.183 Base-Backbone interact. energy: 3.686 local terms energy: -672.733186 where: bonds (distance) C4'-P energy: -131.908 bonds (distance) P-C4' energy: -122.370 flat angles C4'-P-C4' energy: -140.622 flat angles P-C4'-P energy: -91.665 tors. eta vs tors. theta energy: -186.168 Dist. restrs. and SS energy: 7.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2042.744033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.744033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.401160 (E_RNA) where: Base-Base interactions energy: -1422.140 where: short stacking energy: -620.515 Base-Backbone interact. energy: -1.409 local terms energy: -630.851773 where: bonds (distance) C4'-P energy: -119.282 bonds (distance) P-C4' energy: -110.952 flat angles C4'-P-C4' energy: -128.599 flat angles P-C4'-P energy: -88.544 tors. eta vs tors. theta energy: -183.476 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: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1923.486061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.486061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.104399 (E_RNA) where: Base-Base interactions energy: -1326.284 where: short stacking energy: -543.708 Base-Backbone interact. energy: -3.192 local terms energy: -600.628780 where: bonds (distance) C4'-P energy: -104.483 bonds (distance) P-C4' energy: -124.056 flat angles C4'-P-C4' energy: -127.024 flat angles P-C4'-P energy: -87.658 tors. eta vs tors. theta energy: -157.408 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1866.092755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.092755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.115254 (E_RNA) where: Base-Base interactions energy: -1273.186 where: short stacking energy: -530.757 Base-Backbone interact. energy: -1.371 local terms energy: -608.558290 where: bonds (distance) C4'-P energy: -114.434 bonds (distance) P-C4' energy: -124.367 flat angles C4'-P-C4' energy: -133.619 flat angles P-C4'-P energy: -63.550 tors. eta vs tors. theta energy: -172.588 Dist. restrs. and SS energy: 17.022 (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: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1837.008168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.008168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.911686 (E_RNA) where: Base-Base interactions energy: -1267.706 where: short stacking energy: -553.910 Base-Backbone interact. energy: -1.060 local terms energy: -582.145942 where: bonds (distance) C4'-P energy: -116.417 bonds (distance) P-C4' energy: -113.274 flat angles C4'-P-C4' energy: -125.469 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -156.376 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1653.901358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.901358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.942424 (E_RNA) where: Base-Base interactions energy: -1167.274 where: short stacking energy: -489.596 Base-Backbone interact. energy: -1.159 local terms energy: -498.509639 where: bonds (distance) C4'-P energy: -107.924 bonds (distance) P-C4' energy: -82.477 flat angles C4'-P-C4' energy: -108.252 flat angles P-C4'-P energy: -76.378 tors. eta vs tors. theta energy: -123.479 Dist. restrs. and SS energy: 13.041 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1712.443287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.443287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.370572 (E_RNA) where: Base-Base interactions energy: -1172.653 where: short stacking energy: -487.550 Base-Backbone interact. energy: 0.111 local terms energy: -556.828746 where: bonds (distance) C4'-P energy: -120.029 bonds (distance) P-C4' energy: -112.382 flat angles C4'-P-C4' energy: -125.643 flat angles P-C4'-P energy: -55.679 tors. eta vs tors. theta energy: -143.096 Dist. restrs. and SS energy: 16.927 (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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1484.174933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.174933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.942946 (E_RNA) where: Base-Base interactions energy: -1017.811 where: short stacking energy: -398.219 Base-Backbone interact. energy: -0.171 local terms energy: -490.961580 where: bonds (distance) C4'-P energy: -88.379 bonds (distance) P-C4' energy: -122.373 flat angles C4'-P-C4' energy: -113.305 flat angles P-C4'-P energy: -54.317 tors. eta vs tors. theta energy: -112.587 Dist. restrs. and SS energy: 24.768 (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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2277.028363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.028363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.560035 (E_RNA) where: Base-Base interactions energy: -1577.112 where: short stacking energy: -698.970 Base-Backbone interact. energy: -2.289 local terms energy: -711.159249 where: bonds (distance) C4'-P energy: -128.825 bonds (distance) P-C4' energy: -128.634 flat angles C4'-P-C4' energy: -148.286 flat angles P-C4'-P energy: -96.269 tors. eta vs tors. theta energy: -209.146 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2201.857998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.857998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.541909 (E_RNA) where: Base-Base interactions energy: -1527.460 where: short stacking energy: -668.608 Base-Backbone interact. energy: -1.500 local terms energy: -684.581323 where: bonds (distance) C4'-P energy: -124.635 bonds (distance) P-C4' energy: -132.465 flat angles C4'-P-C4' energy: -140.945 flat angles P-C4'-P energy: -88.715 tors. eta vs tors. theta energy: -197.821 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2127.345231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.345231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.740773 (E_RNA) where: Base-Base interactions energy: -1486.963 where: short stacking energy: -625.294 Base-Backbone interact. energy: 0.450 local terms energy: -652.228280 where: bonds (distance) C4'-P energy: -116.433 bonds (distance) P-C4' energy: -116.802 flat angles C4'-P-C4' energy: -137.756 flat angles P-C4'-P energy: -99.027 tors. eta vs tors. theta energy: -182.210 Dist. restrs. and SS energy: 11.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2099.853684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.853684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.441389 (E_RNA) where: Base-Base interactions energy: -1447.277 where: short stacking energy: -647.331 Base-Backbone interact. energy: 0.772 local terms energy: -669.937140 where: bonds (distance) C4'-P energy: -118.394 bonds (distance) P-C4' energy: -118.021 flat angles C4'-P-C4' energy: -148.739 flat angles P-C4'-P energy: -87.258 tors. eta vs tors. theta energy: -197.526 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1912.366325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.366325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.085220 (E_RNA) where: Base-Base interactions energy: -1303.460 where: short stacking energy: -565.011 Base-Backbone interact. energy: -3.001 local terms energy: -612.624068 where: bonds (distance) C4'-P energy: -128.061 bonds (distance) P-C4' energy: -115.740 flat angles C4'-P-C4' energy: -118.415 flat angles P-C4'-P energy: -86.420 tors. eta vs tors. theta energy: -163.988 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1841.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.457875 (E_RNA) where: Base-Base interactions energy: -1258.653 where: short stacking energy: -543.264 Base-Backbone interact. energy: -0.806 local terms energy: -597.998309 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -117.363 flat angles C4'-P-C4' energy: -125.775 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -150.532 Dist. restrs. and SS energy: 15.783 (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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1811.762715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.762715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.502439 (E_RNA) where: Base-Base interactions energy: -1267.159 where: short stacking energy: -527.036 Base-Backbone interact. energy: -3.553 local terms energy: -560.790679 where: bonds (distance) C4'-P energy: -91.621 bonds (distance) P-C4' energy: -112.534 flat angles C4'-P-C4' energy: -125.701 flat angles P-C4'-P energy: -75.438 tors. eta vs tors. theta energy: -155.497 Dist. restrs. and SS energy: 19.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1715.946677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.946677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.884277 (E_RNA) where: Base-Base interactions energy: -1144.255 where: short stacking energy: -480.341 Base-Backbone interact. energy: 0.582 local terms energy: -593.210998 where: bonds (distance) C4'-P energy: -138.681 bonds (distance) P-C4' energy: -116.204 flat angles C4'-P-C4' energy: -113.640 flat angles P-C4'-P energy: -85.504 tors. eta vs tors. theta energy: -139.182 Dist. restrs. and SS energy: 20.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1589.659172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.659172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.206284 (E_RNA) where: Base-Base interactions energy: -1101.757 where: short stacking energy: -460.803 Base-Backbone interact. energy: -2.619 local terms energy: -506.830242 where: bonds (distance) C4'-P energy: -106.960 bonds (distance) P-C4' energy: -79.188 flat angles C4'-P-C4' energy: -112.798 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -132.964 Dist. restrs. and SS energy: 21.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1520.089188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.089188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.719094 (E_RNA) where: Base-Base interactions energy: -1087.585 where: short stacking energy: -417.971 Base-Backbone interact. energy: -3.716 local terms energy: -455.418733 where: bonds (distance) C4'-P energy: -70.885 bonds (distance) P-C4' energy: -104.821 flat angles C4'-P-C4' energy: -94.662 flat angles P-C4'-P energy: -77.184 tors. eta vs tors. theta energy: -107.866 Dist. restrs. and SS energy: 26.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2299.264232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.264232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.007131 (E_RNA) where: Base-Base interactions energy: -1595.929 where: short stacking energy: -690.085 Base-Backbone interact. energy: -1.582 local terms energy: -713.496110 where: bonds (distance) C4'-P energy: -120.228 bonds (distance) P-C4' energy: -134.427 flat angles C4'-P-C4' energy: -149.709 flat angles P-C4'-P energy: -101.862 tors. eta vs tors. theta energy: -207.270 Dist. restrs. and SS energy: 11.743 (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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2238.142816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.142816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.882990 (E_RNA) where: Base-Base interactions energy: -1536.684 where: short stacking energy: -684.866 Base-Backbone interact. energy: -1.634 local terms energy: -710.564708 where: bonds (distance) C4'-P energy: -129.921 bonds (distance) P-C4' energy: -134.246 flat angles C4'-P-C4' energy: -152.507 flat angles P-C4'-P energy: -86.268 tors. eta vs tors. theta energy: -207.622 Dist. restrs. and SS energy: 10.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2131.411398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.411398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.212070 (E_RNA) where: Base-Base interactions energy: -1472.530 where: short stacking energy: -654.851 Base-Backbone interact. energy: 1.135 local terms energy: -671.816351 where: bonds (distance) C4'-P energy: -109.800 bonds (distance) P-C4' energy: -121.666 flat angles C4'-P-C4' energy: -144.912 flat angles P-C4'-P energy: -83.948 tors. eta vs tors. theta energy: -211.490 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2088.377776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.377776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.788714 (E_RNA) where: Base-Base interactions energy: -1466.038 where: short stacking energy: -625.767 Base-Backbone interact. energy: -1.267 local terms energy: -630.483413 where: bonds (distance) C4'-P energy: -130.527 bonds (distance) P-C4' energy: -108.075 flat angles C4'-P-C4' energy: -134.521 flat angles P-C4'-P energy: -79.355 tors. eta vs tors. theta energy: -178.006 Dist. restrs. and SS energy: 9.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1922.293987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.293987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.775315 (E_RNA) where: Base-Base interactions energy: -1334.524 where: short stacking energy: -570.346 Base-Backbone interact. energy: -2.220 local terms energy: -595.031213 where: bonds (distance) C4'-P energy: -111.390 bonds (distance) P-C4' energy: -111.921 flat angles C4'-P-C4' energy: -133.023 flat angles P-C4'-P energy: -83.341 tors. eta vs tors. theta energy: -155.356 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1881.042531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.042531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.299299 (E_RNA) where: Base-Base interactions energy: -1350.186 where: short stacking energy: -583.810 Base-Backbone interact. energy: 0.855 local terms energy: -544.968473 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -96.764 flat angles C4'-P-C4' energy: -137.805 flat angles P-C4'-P energy: -66.080 tors. eta vs tors. theta energy: -147.269 Dist. restrs. and SS energy: 13.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1836.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.080557 (E_RNA) where: Base-Base interactions energy: -1279.255 where: short stacking energy: -529.170 Base-Backbone interact. energy: -2.237 local terms energy: -567.588044 where: bonds (distance) C4'-P energy: -100.057 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -130.567 flat angles P-C4'-P energy: -75.756 tors. eta vs tors. theta energy: -146.468 Dist. restrs. and SS energy: 12.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1732.135997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.135997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.773555 (E_RNA) where: Base-Base interactions energy: -1229.501 where: short stacking energy: -520.855 Base-Backbone interact. energy: 5.918 local terms energy: -521.190364 where: bonds (distance) C4'-P energy: -119.033 bonds (distance) P-C4' energy: -89.875 flat angles C4'-P-C4' energy: -117.076 flat angles P-C4'-P energy: -59.972 tors. eta vs tors. theta energy: -135.235 Dist. restrs. and SS energy: 12.638 (S_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: 62 Temperature: 1.300000 Total energy: -1558.417384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.417384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.620690 (E_RNA) where: Base-Base interactions energy: -1093.546 where: short stacking energy: -451.711 Base-Backbone interact. energy: 0.507 local terms energy: -487.581074 where: bonds (distance) C4'-P energy: -110.449 bonds (distance) P-C4' energy: -97.136 flat angles C4'-P-C4' energy: -101.980 flat angles P-C4'-P energy: -56.024 tors. eta vs tors. theta energy: -121.992 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1505.634127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.634127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.550463 (E_RNA) where: Base-Base interactions energy: -1083.040 where: short stacking energy: -432.220 Base-Backbone interact. energy: 0.882 local terms energy: -445.392857 where: bonds (distance) C4'-P energy: -79.263 bonds (distance) P-C4' energy: -92.005 flat angles C4'-P-C4' energy: -114.982 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -90.359 Dist. restrs. and SS energy: 21.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2275.386641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.386641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.570007 (E_RNA) where: Base-Base interactions energy: -1572.235 where: short stacking energy: -692.003 Base-Backbone interact. energy: -2.313 local terms energy: -712.022194 where: bonds (distance) C4'-P energy: -125.163 bonds (distance) P-C4' energy: -124.441 flat angles C4'-P-C4' energy: -151.368 flat angles P-C4'-P energy: -97.934 tors. eta vs tors. theta energy: -213.116 Dist. restrs. and SS energy: 11.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2186.198998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.198998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.573304 (E_RNA) where: Base-Base interactions energy: -1536.257 where: short stacking energy: -687.770 Base-Backbone interact. energy: 6.594 local terms energy: -664.910353 where: bonds (distance) C4'-P energy: -118.302 bonds (distance) P-C4' energy: -119.717 flat angles C4'-P-C4' energy: -134.958 flat angles P-C4'-P energy: -95.291 tors. eta vs tors. theta energy: -196.644 Dist. restrs. and SS energy: 8.374 (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: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2123.144825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.144825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.984958 (E_RNA) where: Base-Base interactions energy: -1455.133 where: short stacking energy: -661.765 Base-Backbone interact. energy: 1.820 local terms energy: -683.671987 where: bonds (distance) C4'-P energy: -133.158 bonds (distance) P-C4' energy: -123.865 flat angles C4'-P-C4' energy: -141.318 flat angles P-C4'-P energy: -82.295 tors. eta vs tors. theta energy: -203.035 Dist. restrs. and SS energy: 13.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2031.056150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.056150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.571532 (E_RNA) where: Base-Base interactions energy: -1402.566 where: short stacking energy: -586.633 Base-Backbone interact. energy: 0.939 local terms energy: -642.944396 where: bonds (distance) C4'-P energy: -128.486 bonds (distance) P-C4' energy: -122.034 flat angles C4'-P-C4' energy: -133.988 flat angles P-C4'-P energy: -92.288 tors. eta vs tors. theta energy: -166.149 Dist. restrs. and SS energy: 13.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1941.428153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.428153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.352391 (E_RNA) where: Base-Base interactions energy: -1338.559 where: short stacking energy: -566.189 Base-Backbone interact. energy: -1.162 local terms energy: -607.630730 where: bonds (distance) C4'-P energy: -119.060 bonds (distance) P-C4' energy: -118.939 flat angles C4'-P-C4' energy: -128.342 flat angles P-C4'-P energy: -88.644 tors. eta vs tors. theta energy: -152.645 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: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1903.680161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.680161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.961625 (E_RNA) where: Base-Base interactions energy: -1332.119 where: short stacking energy: -552.652 Base-Backbone interact. energy: 2.596 local terms energy: -587.438590 where: bonds (distance) C4'-P energy: -117.788 bonds (distance) P-C4' energy: -107.470 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -70.004 tors. eta vs tors. theta energy: -159.469 Dist. restrs. and SS energy: 13.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1816.682659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.682659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.309896 (E_RNA) where: Base-Base interactions energy: -1260.659 where: short stacking energy: -545.128 Base-Backbone interact. energy: 0.715 local terms energy: -570.365675 where: bonds (distance) C4'-P energy: -106.574 bonds (distance) P-C4' energy: -108.654 flat angles C4'-P-C4' energy: -127.448 flat angles P-C4'-P energy: -91.606 tors. eta vs tors. theta energy: -136.084 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: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1711.668407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.668407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.995227 (E_RNA) where: Base-Base interactions energy: -1213.009 where: short stacking energy: -513.174 Base-Backbone interact. energy: -2.658 local terms energy: -517.328190 where: bonds (distance) C4'-P energy: -81.951 bonds (distance) P-C4' energy: -105.290 flat angles C4'-P-C4' energy: -125.940 flat angles P-C4'-P energy: -61.655 tors. eta vs tors. theta energy: -142.492 Dist. restrs. and SS energy: 21.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1660.621736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.621736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.171699 (E_RNA) where: Base-Base interactions energy: -1157.414 where: short stacking energy: -510.790 Base-Backbone interact. energy: 1.270 local terms energy: -524.027551 where: bonds (distance) C4'-P energy: -98.919 bonds (distance) P-C4' energy: -122.538 flat angles C4'-P-C4' energy: -115.682 flat angles P-C4'-P energy: -57.836 tors. eta vs tors. theta energy: -129.053 Dist. restrs. and SS energy: 19.550 (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: 63 Temperature: 1.350000 Total energy: -1520.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.655759 (E_RNA) where: Base-Base interactions energy: -1092.584 where: short stacking energy: -436.661 Base-Backbone interact. energy: 2.680 local terms energy: -455.751756 where: bonds (distance) C4'-P energy: -103.673 bonds (distance) P-C4' energy: -74.733 flat angles C4'-P-C4' energy: -110.414 flat angles P-C4'-P energy: -64.556 tors. eta vs tors. theta energy: -102.376 Dist. restrs. and SS energy: 25.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2266.834654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.834654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.910608 (E_RNA) where: Base-Base interactions energy: -1583.825 where: short stacking energy: -687.086 Base-Backbone interact. energy: 0.934 local terms energy: -695.020100 where: bonds (distance) C4'-P energy: -119.288 bonds (distance) P-C4' energy: -133.949 flat angles C4'-P-C4' energy: -142.468 flat angles P-C4'-P energy: -97.770 tors. eta vs tors. theta energy: -201.545 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: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2196.527305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.527305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.929268 (E_RNA) where: Base-Base interactions energy: -1521.494 where: short stacking energy: -670.017 Base-Backbone interact. energy: -0.530 local terms energy: -685.905883 where: bonds (distance) C4'-P energy: -126.796 bonds (distance) P-C4' energy: -119.058 flat angles C4'-P-C4' energy: -147.935 flat angles P-C4'-P energy: -91.814 tors. eta vs tors. theta energy: -200.302 Dist. restrs. and SS energy: 11.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2144.539394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.539394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.593409 (E_RNA) where: Base-Base interactions energy: -1500.292 where: short stacking energy: -662.867 Base-Backbone interact. energy: 1.229 local terms energy: -656.529942 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -125.564 flat angles C4'-P-C4' energy: -133.189 flat angles P-C4'-P energy: -90.902 tors. eta vs tors. theta energy: -189.277 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2022.448551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.448551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.738184 (E_RNA) where: Base-Base interactions energy: -1377.859 where: short stacking energy: -595.283 Base-Backbone interact. energy: -3.192 local terms energy: -657.687274 where: bonds (distance) C4'-P energy: -123.283 bonds (distance) P-C4' energy: -124.664 flat angles C4'-P-C4' energy: -147.819 flat angles P-C4'-P energy: -93.330 tors. eta vs tors. theta energy: -168.590 Dist. restrs. and SS energy: 16.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1947.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.025102 (E_RNA) where: Base-Base interactions energy: -1346.492 where: short stacking energy: -568.889 Base-Backbone interact. energy: -1.623 local terms energy: -606.909565 where: bonds (distance) C4'-P energy: -114.087 bonds (distance) P-C4' energy: -116.819 flat angles C4'-P-C4' energy: -121.668 flat angles P-C4'-P energy: -90.509 tors. eta vs tors. theta energy: -163.827 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1923.196077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.196077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.282391 (E_RNA) where: Base-Base interactions energy: -1324.219 where: short stacking energy: -563.088 Base-Backbone interact. energy: 0.043 local terms energy: -612.106166 where: bonds (distance) C4'-P energy: -129.351 bonds (distance) P-C4' energy: -102.861 flat angles C4'-P-C4' energy: -130.468 flat angles P-C4'-P energy: -91.984 tors. eta vs tors. theta energy: -157.442 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1825.073014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.073014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.411963 (E_RNA) where: Base-Base interactions energy: -1275.253 where: short stacking energy: -536.206 Base-Backbone interact. energy: 0.777 local terms energy: -566.935381 where: bonds (distance) C4'-P energy: -107.992 bonds (distance) P-C4' energy: -101.161 flat angles C4'-P-C4' energy: -125.786 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -155.824 Dist. restrs. and SS energy: 16.339 (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: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1670.694936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.694936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.059594 (E_RNA) where: Base-Base interactions energy: -1193.885 where: short stacking energy: -526.112 Base-Backbone interact. energy: 2.752 local terms energy: -506.926582 where: bonds (distance) C4'-P energy: -113.791 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -112.923 flat angles P-C4'-P energy: -60.857 tors. eta vs tors. theta energy: -136.620 Dist. restrs. and SS energy: 27.365 (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: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1648.321431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.321431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.373152 (E_RNA) where: Base-Base interactions energy: -1120.739 where: short stacking energy: -471.858 Base-Backbone interact. energy: -3.207 local terms energy: -544.426946 where: bonds (distance) C4'-P energy: -118.555 bonds (distance) P-C4' energy: -98.470 flat angles C4'-P-C4' energy: -117.049 flat angles P-C4'-P energy: -73.492 tors. eta vs tors. theta energy: -136.861 Dist. restrs. and SS energy: 20.052 (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: 64 Temperature: 1.350000 Total energy: -1550.372088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.192297 (E_RNA) where: Base-Base interactions energy: -1106.679 where: short stacking energy: -450.008 Base-Backbone interact. energy: -0.040 local terms energy: -468.473783 where: bonds (distance) C4'-P energy: -78.695 bonds (distance) P-C4' energy: -99.058 flat angles C4'-P-C4' energy: -112.104 flat angles P-C4'-P energy: -70.160 tors. eta vs tors. theta energy: -108.457 Dist. restrs. and SS energy: 24.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2296.048415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.048415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.531662 (E_RNA) where: Base-Base interactions energy: -1604.574 where: short stacking energy: -715.491 Base-Backbone interact. energy: 1.347 local terms energy: -704.304318 where: bonds (distance) C4'-P energy: -132.525 bonds (distance) P-C4' energy: -129.192 flat angles C4'-P-C4' energy: -134.744 flat angles P-C4'-P energy: -102.256 tors. eta vs tors. theta energy: -205.587 Dist. restrs. and SS energy: 11.483 (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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2225.542883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.542883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.757753 (E_RNA) where: Base-Base interactions energy: -1551.443 where: short stacking energy: -682.574 Base-Backbone interact. energy: 2.296 local terms energy: -685.610820 where: bonds (distance) C4'-P energy: -125.176 bonds (distance) P-C4' energy: -131.770 flat angles C4'-P-C4' energy: -137.611 flat angles P-C4'-P energy: -77.657 tors. eta vs tors. theta energy: -213.398 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2139.187592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.187592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.262288 (E_RNA) where: Base-Base interactions energy: -1486.975 where: short stacking energy: -665.727 Base-Backbone interact. energy: 0.633 local terms energy: -669.920725 where: bonds (distance) C4'-P energy: -125.028 bonds (distance) P-C4' energy: -123.848 flat angles C4'-P-C4' energy: -138.211 flat angles P-C4'-P energy: -91.119 tors. eta vs tors. theta energy: -191.715 Dist. restrs. and SS energy: 17.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2042.775697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.775697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.185849 (E_RNA) where: Base-Base interactions energy: -1401.553 where: short stacking energy: -586.770 Base-Backbone interact. energy: -0.482 local terms energy: -658.150902 where: bonds (distance) C4'-P energy: -110.793 bonds (distance) P-C4' energy: -127.762 flat angles C4'-P-C4' energy: -139.943 flat angles P-C4'-P energy: -101.008 tors. eta vs tors. theta energy: -178.644 Dist. restrs. and SS energy: 17.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1979.830797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.830797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.454171 (E_RNA) where: Base-Base interactions energy: -1364.390 where: short stacking energy: -584.872 Base-Backbone interact. energy: -0.657 local terms energy: -622.407770 where: bonds (distance) C4'-P energy: -123.507 bonds (distance) P-C4' energy: -111.893 flat angles C4'-P-C4' energy: -123.775 flat angles P-C4'-P energy: -90.112 tors. eta vs tors. theta energy: -173.120 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1899.768730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.768730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.217387 (E_RNA) where: Base-Base interactions energy: -1350.550 where: short stacking energy: -560.836 Base-Backbone interact. energy: -1.516 local terms energy: -555.151480 where: bonds (distance) C4'-P energy: -89.784 bonds (distance) P-C4' energy: -110.119 flat angles C4'-P-C4' energy: -126.651 flat angles P-C4'-P energy: -74.723 tors. eta vs tors. theta energy: -153.873 Dist. restrs. and SS energy: 7.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1829.310065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.310065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.079673 (E_RNA) where: Base-Base interactions energy: -1259.285 where: short stacking energy: -541.541 Base-Backbone interact. energy: 1.271 local terms energy: -586.065258 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -132.565 flat angles C4'-P-C4' energy: -117.880 flat angles P-C4'-P energy: -80.406 tors. eta vs tors. theta energy: -143.439 Dist. restrs. and SS energy: 14.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1718.833907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.833907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.108726 (E_RNA) where: Base-Base interactions energy: -1194.756 where: short stacking energy: -516.308 Base-Backbone interact. energy: -0.220 local terms energy: -540.132798 where: bonds (distance) C4'-P energy: -97.151 bonds (distance) P-C4' energy: -95.694 flat angles C4'-P-C4' energy: -125.305 flat angles P-C4'-P energy: -76.508 tors. eta vs tors. theta energy: -145.474 Dist. restrs. and SS energy: 16.275 (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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1651.926046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.926046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.648987 (E_RNA) where: Base-Base interactions energy: -1181.619 where: short stacking energy: -467.973 Base-Backbone interact. energy: -2.883 local terms energy: -495.146286 where: bonds (distance) C4'-P energy: -99.957 bonds (distance) P-C4' energy: -103.219 flat angles C4'-P-C4' energy: -112.908 flat angles P-C4'-P energy: -66.534 tors. eta vs tors. theta energy: -112.528 Dist. restrs. and SS energy: 27.723 (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: 65 Temperature: 1.350000 Total energy: -1589.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.866079 (E_RNA) where: Base-Base interactions energy: -1133.980 where: short stacking energy: -450.331 Base-Backbone interact. energy: -2.048 local terms energy: -464.838433 where: bonds (distance) C4'-P energy: -81.041 bonds (distance) P-C4' energy: -107.043 flat angles C4'-P-C4' energy: -88.270 flat angles P-C4'-P energy: -73.849 tors. eta vs tors. theta energy: -114.636 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2311.734605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.734605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.118422 (E_RNA) where: Base-Base interactions energy: -1608.248 where: short stacking energy: -676.216 Base-Backbone interact. energy: -0.036 local terms energy: -710.834587 where: bonds (distance) C4'-P energy: -131.548 bonds (distance) P-C4' energy: -129.565 flat angles C4'-P-C4' energy: -144.463 flat angles P-C4'-P energy: -97.292 tors. eta vs tors. theta energy: -207.967 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2224.798422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.798422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.462321 (E_RNA) where: Base-Base interactions energy: -1554.726 where: short stacking energy: -701.055 Base-Backbone interact. energy: 0.703 local terms energy: -681.439352 where: bonds (distance) C4'-P energy: -108.333 bonds (distance) P-C4' energy: -128.186 flat angles C4'-P-C4' energy: -147.426 flat angles P-C4'-P energy: -86.373 tors. eta vs tors. theta energy: -211.122 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2138.181077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.181077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.414929 (E_RNA) where: Base-Base interactions energy: -1497.889 where: short stacking energy: -652.622 Base-Backbone interact. energy: 1.415 local terms energy: -656.941211 where: bonds (distance) C4'-P energy: -95.584 bonds (distance) P-C4' energy: -126.387 flat angles C4'-P-C4' energy: -142.345 flat angles P-C4'-P energy: -94.362 tors. eta vs tors. theta energy: -198.263 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2095.790274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.790274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.694162 (E_RNA) where: Base-Base interactions energy: -1480.127 where: short stacking energy: -626.826 Base-Backbone interact. energy: -2.730 local terms energy: -626.836302 where: bonds (distance) C4'-P energy: -117.357 bonds (distance) P-C4' energy: -106.937 flat angles C4'-P-C4' energy: -131.788 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -189.972 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1966.805506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.805506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.756762 (E_RNA) where: Base-Base interactions energy: -1381.125 where: short stacking energy: -598.286 Base-Backbone interact. energy: -0.808 local terms energy: -593.824215 where: bonds (distance) C4'-P energy: -117.450 bonds (distance) P-C4' energy: -112.695 flat angles C4'-P-C4' energy: -133.848 flat angles P-C4'-P energy: -58.469 tors. eta vs tors. theta energy: -171.362 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1930.731595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.731595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.960914 (E_RNA) where: Base-Base interactions energy: -1338.498 where: short stacking energy: -599.992 Base-Backbone interact. energy: -0.297 local terms energy: -601.166094 where: bonds (distance) C4'-P energy: -117.599 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -116.790 flat angles P-C4'-P energy: -77.123 tors. eta vs tors. theta energy: -171.527 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1806.326925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.641549 (E_RNA) where: Base-Base interactions energy: -1266.895 where: short stacking energy: -537.642 Base-Backbone interact. energy: 2.544 local terms energy: -560.290932 where: bonds (distance) C4'-P energy: -103.620 bonds (distance) P-C4' energy: -108.976 flat angles C4'-P-C4' energy: -119.900 flat angles P-C4'-P energy: -82.995 tors. eta vs tors. theta energy: -144.800 Dist. restrs. and SS energy: 18.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1761.359610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.359610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.937712 (E_RNA) where: Base-Base interactions energy: -1218.438 where: short stacking energy: -530.896 Base-Backbone interact. energy: 0.369 local terms energy: -558.868311 where: bonds (distance) C4'-P energy: -125.282 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -120.921 flat angles P-C4'-P energy: -76.604 tors. eta vs tors. theta energy: -156.527 Dist. restrs. and SS energy: 15.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1621.262912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.262912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.491855 (E_RNA) where: Base-Base interactions energy: -1156.527 where: short stacking energy: -463.884 Base-Backbone interact. energy: -2.702 local terms energy: -473.262689 where: bonds (distance) C4'-P energy: -95.124 bonds (distance) P-C4' energy: -102.104 flat angles C4'-P-C4' energy: -91.467 flat angles P-C4'-P energy: -63.795 tors. eta vs tors. theta energy: -120.773 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1586.319219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.319219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.360695 (E_RNA) where: Base-Base interactions energy: -1095.294 where: short stacking energy: -442.483 Base-Backbone interact. energy: -1.605 local terms energy: -505.462277 where: bonds (distance) C4'-P energy: -106.357 bonds (distance) P-C4' energy: -105.373 flat angles C4'-P-C4' energy: -105.054 flat angles P-C4'-P energy: -66.126 tors. eta vs tors. theta energy: -122.552 Dist. restrs. and SS energy: 16.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2330.940945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.940945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.359168 (E_RNA) where: Base-Base interactions energy: -1613.625 where: short stacking energy: -702.056 Base-Backbone interact. energy: -1.057 local terms energy: -723.676322 where: bonds (distance) C4'-P energy: -120.040 bonds (distance) P-C4' energy: -134.126 flat angles C4'-P-C4' energy: -145.103 flat angles P-C4'-P energy: -110.254 tors. eta vs tors. theta energy: -214.153 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: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2222.693213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.693213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.628941 (E_RNA) where: Base-Base interactions energy: -1525.008 where: short stacking energy: -678.314 Base-Backbone interact. energy: 2.358 local terms energy: -708.978772 where: bonds (distance) C4'-P energy: -127.958 bonds (distance) P-C4' energy: -134.940 flat angles C4'-P-C4' energy: -147.210 flat angles P-C4'-P energy: -84.653 tors. eta vs tors. theta energy: -214.219 Dist. restrs. and SS energy: 8.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2130.390163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.390163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.774813 (E_RNA) where: Base-Base interactions energy: -1459.631 where: short stacking energy: -643.329 Base-Backbone interact. energy: 3.313 local terms energy: -692.456987 where: bonds (distance) C4'-P energy: -130.499 bonds (distance) P-C4' energy: -120.703 flat angles C4'-P-C4' energy: -147.574 flat angles P-C4'-P energy: -98.375 tors. eta vs tors. theta energy: -195.306 Dist. restrs. and SS energy: 18.385 (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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2102.442537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.442537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.596034 (E_RNA) where: Base-Base interactions energy: -1455.559 where: short stacking energy: -638.004 Base-Backbone interact. energy: -1.007 local terms energy: -662.030744 where: bonds (distance) C4'-P energy: -112.352 bonds (distance) P-C4' energy: -126.768 flat angles C4'-P-C4' energy: -147.501 flat angles P-C4'-P energy: -82.268 tors. eta vs tors. theta energy: -193.143 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1978.707069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.707069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.279861 (E_RNA) where: Base-Base interactions energy: -1382.746 where: short stacking energy: -573.354 Base-Backbone interact. energy: -2.044 local terms energy: -604.489174 where: bonds (distance) C4'-P energy: -117.127 bonds (distance) P-C4' energy: -113.100 flat angles C4'-P-C4' energy: -131.736 flat angles P-C4'-P energy: -83.737 tors. eta vs tors. theta energy: -158.790 Dist. restrs. and SS energy: 10.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1919.520984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.520984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.999934 (E_RNA) where: Base-Base interactions energy: -1336.694 where: short stacking energy: -561.937 Base-Backbone interact. energy: -1.552 local terms energy: -590.754260 where: bonds (distance) C4'-P energy: -121.604 bonds (distance) P-C4' energy: -112.671 flat angles C4'-P-C4' energy: -122.366 flat angles P-C4'-P energy: -71.133 tors. eta vs tors. theta energy: -162.980 Dist. restrs. and SS energy: 9.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1775.694450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.694450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.897484 (E_RNA) where: Base-Base interactions energy: -1253.100 where: short stacking energy: -536.501 Base-Backbone interact. energy: -2.608 local terms energy: -533.190016 where: bonds (distance) C4'-P energy: -87.216 bonds (distance) P-C4' energy: -106.939 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -81.015 tors. eta vs tors. theta energy: -142.229 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: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -1709.702081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.702081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.120063 (E_RNA) where: Base-Base interactions energy: -1220.668 where: short stacking energy: -501.055 Base-Backbone interact. energy: 10.812 local terms energy: -504.263697 where: bonds (distance) C4'-P energy: -95.792 bonds (distance) P-C4' energy: -100.386 flat angles C4'-P-C4' energy: -109.689 flat angles P-C4'-P energy: -67.371 tors. eta vs tors. theta energy: -131.027 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1667.227722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.227722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.658031 (E_RNA) where: Base-Base interactions energy: -1146.058 where: short stacking energy: -483.784 Base-Backbone interact. energy: 3.974 local terms energy: -540.574538 where: bonds (distance) C4'-P energy: -116.501 bonds (distance) P-C4' energy: -95.264 flat angles C4'-P-C4' energy: -112.895 flat angles P-C4'-P energy: -73.822 tors. eta vs tors. theta energy: -142.092 Dist. restrs. and SS energy: 15.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1613.722521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.722521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.163954 (E_RNA) where: Base-Base interactions energy: -1119.356 where: short stacking energy: -481.115 Base-Backbone interact. energy: -2.802 local terms energy: -511.005885 where: bonds (distance) C4'-P energy: -90.976 bonds (distance) P-C4' energy: -89.891 flat angles C4'-P-C4' energy: -119.192 flat angles P-C4'-P energy: -72.255 tors. eta vs tors. theta energy: -138.691 Dist. restrs. and SS energy: 19.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2316.009481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.009481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.486584 (E_RNA) where: Base-Base interactions energy: -1618.951 where: short stacking energy: -699.405 Base-Backbone interact. energy: -0.579 local terms energy: -702.956351 where: bonds (distance) C4'-P energy: -114.937 bonds (distance) P-C4' energy: -132.275 flat angles C4'-P-C4' energy: -137.906 flat angles P-C4'-P energy: -102.971 tors. eta vs tors. theta energy: -214.867 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: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2220.643822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.643822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.642313 (E_RNA) where: Base-Base interactions energy: -1528.338 where: short stacking energy: -686.599 Base-Backbone interact. energy: 0.823 local terms energy: -705.126901 where: bonds (distance) C4'-P energy: -132.396 bonds (distance) P-C4' energy: -125.898 flat angles C4'-P-C4' energy: -150.844 flat angles P-C4'-P energy: -87.645 tors. eta vs tors. theta energy: -208.344 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2148.780611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.780611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.311848 (E_RNA) where: Base-Base interactions energy: -1490.872 where: short stacking energy: -653.435 Base-Backbone interact. energy: -0.298 local terms energy: -674.142276 where: bonds (distance) C4'-P energy: -107.650 bonds (distance) P-C4' energy: -119.816 flat angles C4'-P-C4' energy: -144.641 flat angles P-C4'-P energy: -108.363 tors. eta vs tors. theta energy: -193.673 Dist. restrs. and SS energy: 16.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2078.957644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.957644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.530230 (E_RNA) where: Base-Base interactions energy: -1446.222 where: short stacking energy: -640.818 Base-Backbone interact. energy: -3.441 local terms energy: -641.867356 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -113.382 flat angles C4'-P-C4' energy: -132.089 flat angles P-C4'-P energy: -87.748 tors. eta vs tors. theta energy: -198.141 Dist. restrs. and SS energy: 12.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1973.059413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.059413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.748450 (E_RNA) where: Base-Base interactions energy: -1367.204 where: short stacking energy: -595.139 Base-Backbone interact. energy: -2.600 local terms energy: -613.944959 where: bonds (distance) C4'-P energy: -108.654 bonds (distance) P-C4' energy: -118.924 flat angles C4'-P-C4' energy: -129.403 flat angles P-C4'-P energy: -72.827 tors. eta vs tors. theta energy: -184.137 Dist. restrs. and SS energy: 10.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -1931.398238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.398238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.139632 (E_RNA) where: Base-Base interactions energy: -1342.310 where: short stacking energy: -559.165 Base-Backbone interact. energy: 2.961 local terms energy: -601.790775 where: bonds (distance) C4'-P energy: -112.507 bonds (distance) P-C4' energy: -115.262 flat angles C4'-P-C4' energy: -128.321 flat angles P-C4'-P energy: -82.705 tors. eta vs tors. theta energy: -162.996 Dist. restrs. and SS energy: 9.741 (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: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1799.187157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.187157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.232794 (E_RNA) where: Base-Base interactions energy: -1228.976 where: short stacking energy: -512.089 Base-Backbone interact. energy: -3.243 local terms energy: -576.014198 where: bonds (distance) C4'-P energy: -132.005 bonds (distance) P-C4' energy: -116.497 flat angles C4'-P-C4' energy: -124.488 flat angles P-C4'-P energy: -69.363 tors. eta vs tors. theta energy: -133.661 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1751.759411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.759411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.263033 (E_RNA) where: Base-Base interactions energy: -1238.669 where: short stacking energy: -515.327 Base-Backbone interact. energy: -3.826 local terms energy: -527.767583 where: bonds (distance) C4'-P energy: -113.759 bonds (distance) P-C4' energy: -107.725 flat angles C4'-P-C4' energy: -103.166 flat angles P-C4'-P energy: -65.614 tors. eta vs tors. theta energy: -137.504 Dist. restrs. and SS energy: 18.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1732.449010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.449010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.521284 (E_RNA) where: Base-Base interactions energy: -1214.262 where: short stacking energy: -522.992 Base-Backbone interact. energy: -2.956 local terms energy: -533.302519 where: bonds (distance) C4'-P energy: -98.651 bonds (distance) P-C4' energy: -107.890 flat angles C4'-P-C4' energy: -116.499 flat angles P-C4'-P energy: -62.849 tors. eta vs tors. theta energy: -147.414 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: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1586.770091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.770091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.959606 (E_RNA) where: Base-Base interactions energy: -1097.645 where: short stacking energy: -469.558 Base-Backbone interact. energy: 0.846 local terms energy: -513.161169 where: bonds (distance) C4'-P energy: -91.018 bonds (distance) P-C4' energy: -110.319 flat angles C4'-P-C4' energy: -118.069 flat angles P-C4'-P energy: -71.068 tors. eta vs tors. theta energy: -122.687 Dist. restrs. and SS energy: 23.190 (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: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2300.904154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.904154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.841839 (E_RNA) where: Base-Base interactions energy: -1610.811 where: short stacking energy: -692.145 Base-Backbone interact. energy: 0.890 local terms energy: -703.921044 where: bonds (distance) C4'-P energy: -121.939 bonds (distance) P-C4' energy: -133.796 flat angles C4'-P-C4' energy: -150.114 flat angles P-C4'-P energy: -95.369 tors. eta vs tors. theta energy: -202.702 Dist. restrs. and SS energy: 12.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2240.565391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.565391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.997794 (E_RNA) where: Base-Base interactions energy: -1522.175 where: short stacking energy: -688.452 Base-Backbone interact. energy: -0.748 local terms energy: -729.075122 where: bonds (distance) C4'-P energy: -135.668 bonds (distance) P-C4' energy: -134.031 flat angles C4'-P-C4' energy: -139.619 flat angles P-C4'-P energy: -103.306 tors. eta vs tors. theta energy: -216.450 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2146.111566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.111566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.067693 (E_RNA) where: Base-Base interactions energy: -1502.361 where: short stacking energy: -658.889 Base-Backbone interact. energy: -1.568 local terms energy: -653.138205 where: bonds (distance) C4'-P energy: -104.673 bonds (distance) P-C4' energy: -128.650 flat angles C4'-P-C4' energy: -133.761 flat angles P-C4'-P energy: -100.292 tors. eta vs tors. theta energy: -185.761 Dist. restrs. and SS energy: 10.956 (S_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: 69 Temperature: 1.050000 Total energy: -2065.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.759322 (E_RNA) where: Base-Base interactions energy: -1415.450 where: short stacking energy: -631.114 Base-Backbone interact. energy: 0.724 local terms energy: -663.032781 where: bonds (distance) C4'-P energy: -123.576 bonds (distance) P-C4' energy: -123.712 flat angles C4'-P-C4' energy: -141.066 flat angles P-C4'-P energy: -71.842 tors. eta vs tors. theta energy: -202.837 Dist. restrs. and SS energy: 12.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1956.770459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.770459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.976664 (E_RNA) where: Base-Base interactions energy: -1344.523 where: short stacking energy: -560.573 Base-Backbone interact. energy: -4.752 local terms energy: -616.702070 where: bonds (distance) C4'-P energy: -126.188 bonds (distance) P-C4' energy: -120.571 flat angles C4'-P-C4' energy: -118.961 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -175.359 Dist. restrs. and SS energy: 9.206 (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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1943.244521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.244521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.496740 (E_RNA) where: Base-Base interactions energy: -1339.954 where: short stacking energy: -577.302 Base-Backbone interact. energy: -0.823 local terms energy: -612.719416 where: bonds (distance) C4'-P energy: -112.480 bonds (distance) P-C4' energy: -113.448 flat angles C4'-P-C4' energy: -132.531 flat angles P-C4'-P energy: -83.187 tors. eta vs tors. theta energy: -171.073 Dist. restrs. and SS energy: 10.252 (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: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1783.280188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.280188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.294959 (E_RNA) where: Base-Base interactions energy: -1252.225 where: short stacking energy: -515.979 Base-Backbone interact. energy: 2.540 local terms energy: -546.610103 where: bonds (distance) C4'-P energy: -112.105 bonds (distance) P-C4' energy: -101.317 flat angles C4'-P-C4' energy: -107.535 flat angles P-C4'-P energy: -91.752 tors. eta vs tors. theta energy: -133.900 Dist. restrs. and SS energy: 13.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1790.568190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.568190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.820379 (E_RNA) where: Base-Base interactions energy: -1255.715 where: short stacking energy: -522.397 Base-Backbone interact. energy: 1.884 local terms energy: -550.989108 where: bonds (distance) C4'-P energy: -87.930 bonds (distance) P-C4' energy: -107.008 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -78.718 tors. eta vs tors. theta energy: -156.820 Dist. restrs. and SS energy: 14.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1644.860504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.860504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.012633 (E_RNA) where: Base-Base interactions energy: -1134.945 where: short stacking energy: -474.706 Base-Backbone interact. energy: -2.628 local terms energy: -525.439678 where: bonds (distance) C4'-P energy: -91.955 bonds (distance) P-C4' energy: -100.901 flat angles C4'-P-C4' energy: -109.563 flat angles P-C4'-P energy: -83.774 tors. eta vs tors. theta energy: -139.247 Dist. restrs. and SS energy: 18.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1592.586288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.586288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.073076 (E_RNA) where: Base-Base interactions energy: -1155.089 where: short stacking energy: -481.052 Base-Backbone interact. energy: -3.127 local terms energy: -452.856435 where: bonds (distance) C4'-P energy: -90.006 bonds (distance) P-C4' energy: -95.185 flat angles C4'-P-C4' energy: -98.112 flat angles P-C4'-P energy: -51.845 tors. eta vs tors. theta energy: -117.708 Dist. restrs. and SS energy: 18.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2305.141370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.141370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.228560 (E_RNA) where: Base-Base interactions energy: -1603.512 where: short stacking energy: -703.403 Base-Backbone interact. energy: 0.283 local terms energy: -711.998918 where: bonds (distance) C4'-P energy: -129.575 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -153.161 flat angles P-C4'-P energy: -100.199 tors. eta vs tors. theta energy: -212.928 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2225.955666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.955666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.326762 (E_RNA) where: Base-Base interactions energy: -1525.024 where: short stacking energy: -687.495 Base-Backbone interact. energy: -1.708 local terms energy: -710.594967 where: bonds (distance) C4'-P energy: -129.052 bonds (distance) P-C4' energy: -127.090 flat angles C4'-P-C4' energy: -149.876 flat angles P-C4'-P energy: -92.624 tors. eta vs tors. theta energy: -211.953 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2162.225743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.225743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.461856 (E_RNA) where: Base-Base interactions energy: -1483.934 where: short stacking energy: -646.409 Base-Backbone interact. energy: -1.293 local terms energy: -694.234793 where: bonds (distance) C4'-P energy: -134.430 bonds (distance) P-C4' energy: -130.087 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -103.381 tors. eta vs tors. theta energy: -186.061 Dist. restrs. and SS energy: 17.236 (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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2072.206819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.206819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.488804 (E_RNA) where: Base-Base interactions energy: -1442.830 where: short stacking energy: -627.740 Base-Backbone interact. energy: -2.943 local terms energy: -639.715329 where: bonds (distance) C4'-P energy: -103.171 bonds (distance) P-C4' energy: -117.926 flat angles C4'-P-C4' energy: -138.794 flat angles P-C4'-P energy: -89.876 tors. eta vs tors. theta energy: -189.947 Dist. restrs. and SS energy: 13.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1987.409359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.409359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.840578 (E_RNA) where: Base-Base interactions energy: -1392.988 where: short stacking energy: -608.700 Base-Backbone interact. energy: -0.641 local terms energy: -605.212426 where: bonds (distance) C4'-P energy: -100.373 bonds (distance) P-C4' energy: -123.679 flat angles C4'-P-C4' energy: -127.839 flat angles P-C4'-P energy: -78.628 tors. eta vs tors. theta energy: -174.694 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1896.675140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.675140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.456980 (E_RNA) where: Base-Base interactions energy: -1349.803 where: short stacking energy: -573.769 Base-Backbone interact. energy: 0.199 local terms energy: -567.853038 where: bonds (distance) C4'-P energy: -107.653 bonds (distance) P-C4' energy: -106.436 flat angles C4'-P-C4' energy: -125.772 flat angles P-C4'-P energy: -70.332 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 20.782 (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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1800.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.746168 (E_RNA) where: Base-Base interactions energy: -1274.961 where: short stacking energy: -523.952 Base-Backbone interact. energy: -1.067 local terms energy: -535.718881 where: bonds (distance) C4'-P energy: -91.377 bonds (distance) P-C4' energy: -106.407 flat angles C4'-P-C4' energy: -107.333 flat angles P-C4'-P energy: -77.097 tors. eta vs tors. theta energy: -153.506 Dist. restrs. and SS energy: 11.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1791.078173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.078173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.244103 (E_RNA) where: Base-Base interactions energy: -1256.135 where: short stacking energy: -504.330 Base-Backbone interact. energy: -0.572 local terms energy: -545.536826 where: bonds (distance) C4'-P energy: -100.518 bonds (distance) P-C4' energy: -101.439 flat angles C4'-P-C4' energy: -112.241 flat angles P-C4'-P energy: -85.607 tors. eta vs tors. theta energy: -145.731 Dist. restrs. and SS energy: 11.166 (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: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1651.277186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.277186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.756902 (E_RNA) where: Base-Base interactions energy: -1140.024 where: short stacking energy: -460.200 Base-Backbone interact. energy: 2.291 local terms energy: -535.023881 where: bonds (distance) C4'-P energy: -109.833 bonds (distance) P-C4' energy: -107.219 flat angles C4'-P-C4' energy: -106.005 flat angles P-C4'-P energy: -82.866 tors. eta vs tors. theta energy: -129.101 Dist. restrs. and SS energy: 21.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1590.785414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.785414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.352331 (E_RNA) where: Base-Base interactions energy: -1133.371 where: short stacking energy: -456.926 Base-Backbone interact. energy: -2.128 local terms energy: -474.853882 where: bonds (distance) C4'-P energy: -99.023 bonds (distance) P-C4' energy: -90.868 flat angles C4'-P-C4' energy: -110.048 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -104.700 Dist. restrs. and SS energy: 19.567 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2289.727142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.727142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.971271 (E_RNA) where: Base-Base interactions energy: -1571.116 where: short stacking energy: -698.504 Base-Backbone interact. energy: -2.010 local terms energy: -724.845497 where: bonds (distance) C4'-P energy: -136.700 bonds (distance) P-C4' energy: -133.019 flat angles C4'-P-C4' energy: -147.751 flat angles P-C4'-P energy: -99.098 tors. eta vs tors. theta energy: -208.277 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2226.270016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.270016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.067725 (E_RNA) where: Base-Base interactions energy: -1552.435 where: short stacking energy: -681.885 Base-Backbone interact. energy: -1.246 local terms energy: -680.387508 where: bonds (distance) C4'-P energy: -114.980 bonds (distance) P-C4' energy: -123.386 flat angles C4'-P-C4' energy: -148.773 flat angles P-C4'-P energy: -86.422 tors. eta vs tors. theta energy: -206.826 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2167.214769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.214769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.242122 (E_RNA) where: Base-Base interactions energy: -1488.580 where: short stacking energy: -647.836 Base-Backbone interact. energy: 1.512 local terms energy: -698.174903 where: bonds (distance) C4'-P energy: -139.511 bonds (distance) P-C4' energy: -123.308 flat angles C4'-P-C4' energy: -148.341 flat angles P-C4'-P energy: -94.466 tors. eta vs tors. theta energy: -192.550 Dist. restrs. and SS energy: 18.027 (S_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: 71 Temperature: 1.050000 Total energy: -2064.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.338230 (E_RNA) where: Base-Base interactions energy: -1453.298 where: short stacking energy: -649.102 Base-Backbone interact. energy: -1.170 local terms energy: -620.870385 where: bonds (distance) C4'-P energy: -126.125 bonds (distance) P-C4' energy: -105.561 flat angles C4'-P-C4' energy: -132.147 flat angles P-C4'-P energy: -69.180 tors. eta vs tors. theta energy: -187.857 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2010.808627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.808627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.374566 (E_RNA) where: Base-Base interactions energy: -1407.791 where: short stacking energy: -604.670 Base-Backbone interact. energy: 1.934 local terms energy: -617.517155 where: bonds (distance) C4'-P energy: -118.223 bonds (distance) P-C4' energy: -102.847 flat angles C4'-P-C4' energy: -134.898 flat angles P-C4'-P energy: -84.754 tors. eta vs tors. theta energy: -176.795 Dist. restrs. and SS energy: 12.566 (S_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: 71 Temperature: 1.150000 Total energy: -1910.070717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.070717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.570257 (E_RNA) where: Base-Base interactions energy: -1334.120 where: short stacking energy: -568.301 Base-Backbone interact. energy: -2.450 local terms energy: -586.000629 where: bonds (distance) C4'-P energy: -101.679 bonds (distance) P-C4' energy: -104.843 flat angles C4'-P-C4' energy: -127.532 flat angles P-C4'-P energy: -89.648 tors. eta vs tors. theta energy: -162.298 Dist. restrs. and SS energy: 12.500 (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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1840.928565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.928565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.417873 (E_RNA) where: Base-Base interactions energy: -1306.568 where: short stacking energy: -517.451 Base-Backbone interact. energy: -1.716 local terms energy: -547.133689 where: bonds (distance) C4'-P energy: -105.865 bonds (distance) P-C4' energy: -97.729 flat angles C4'-P-C4' energy: -122.224 flat angles P-C4'-P energy: -76.927 tors. eta vs tors. theta energy: -144.388 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1792.782140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.782140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.975818 (E_RNA) where: Base-Base interactions energy: -1248.899 where: short stacking energy: -510.187 Base-Backbone interact. energy: -1.401 local terms energy: -551.675970 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -108.701 flat angles C4'-P-C4' energy: -115.511 flat angles P-C4'-P energy: -80.853 tors. eta vs tors. theta energy: -140.037 Dist. restrs. and SS energy: 9.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1660.336019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.336019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.651720 (E_RNA) where: Base-Base interactions energy: -1174.566 where: short stacking energy: -490.864 Base-Backbone interact. energy: 0.862 local terms energy: -508.947120 where: bonds (distance) C4'-P energy: -95.971 bonds (distance) P-C4' energy: -108.838 flat angles C4'-P-C4' energy: -106.590 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -138.533 Dist. restrs. and SS energy: 22.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1641.775655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.775655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.873958 (E_RNA) where: Base-Base interactions energy: -1193.764 where: short stacking energy: -488.182 Base-Backbone interact. energy: -0.518 local terms energy: -470.591812 where: bonds (distance) C4'-P energy: -83.499 bonds (distance) P-C4' energy: -92.135 flat angles C4'-P-C4' energy: -99.687 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -130.554 Dist. restrs. and SS energy: 23.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2299.246365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.246365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.010531 (E_RNA) where: Base-Base interactions energy: -1614.107 where: short stacking energy: -693.427 Base-Backbone interact. energy: 0.443 local terms energy: -693.347184 where: bonds (distance) C4'-P energy: -136.241 bonds (distance) P-C4' energy: -131.811 flat angles C4'-P-C4' energy: -134.539 flat angles P-C4'-P energy: -91.289 tors. eta vs tors. theta energy: -199.467 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2246.045659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.045659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.084939 (E_RNA) where: Base-Base interactions energy: -1547.095 where: short stacking energy: -688.611 Base-Backbone interact. energy: -1.559 local terms energy: -710.431093 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -131.376 flat angles C4'-P-C4' energy: -150.857 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -216.513 Dist. restrs. and SS energy: 13.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2166.430078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.430078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.474742 (E_RNA) where: Base-Base interactions energy: -1495.657 where: short stacking energy: -651.283 Base-Backbone interact. energy: -0.333 local terms energy: -689.484163 where: bonds (distance) C4'-P energy: -132.525 bonds (distance) P-C4' energy: -126.824 flat angles C4'-P-C4' energy: -143.144 flat angles P-C4'-P energy: -88.219 tors. eta vs tors. theta energy: -198.773 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2097.031347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.031347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.889223 (E_RNA) where: Base-Base interactions energy: -1453.143 where: short stacking energy: -650.530 Base-Backbone interact. energy: 8.357 local terms energy: -661.103469 where: bonds (distance) C4'-P energy: -120.224 bonds (distance) P-C4' energy: -115.487 flat angles C4'-P-C4' energy: -143.695 flat angles P-C4'-P energy: -85.837 tors. eta vs tors. theta energy: -195.861 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1976.781259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.781259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.587147 (E_RNA) where: Base-Base interactions energy: -1381.929 where: short stacking energy: -591.827 Base-Backbone interact. energy: -0.326 local terms energy: -604.332073 where: bonds (distance) C4'-P energy: -117.448 bonds (distance) P-C4' energy: -113.862 flat angles C4'-P-C4' energy: -132.776 flat angles P-C4'-P energy: -71.968 tors. eta vs tors. theta energy: -168.277 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: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1871.817627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.817627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.754221 (E_RNA) where: Base-Base interactions energy: -1314.484 where: short stacking energy: -556.002 Base-Backbone interact. energy: -0.225 local terms energy: -573.045629 where: bonds (distance) C4'-P energy: -86.959 bonds (distance) P-C4' energy: -117.438 flat angles C4'-P-C4' energy: -135.856 flat angles P-C4'-P energy: -78.653 tors. eta vs tors. theta energy: -154.140 Dist. restrs. and SS energy: 15.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1845.996437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.996437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.298492 (E_RNA) where: Base-Base interactions energy: -1301.012 where: short stacking energy: -536.121 Base-Backbone interact. energy: 1.752 local terms energy: -562.038898 where: bonds (distance) C4'-P energy: -108.942 bonds (distance) P-C4' energy: -111.713 flat angles C4'-P-C4' energy: -125.271 flat angles P-C4'-P energy: -76.284 tors. eta vs tors. theta energy: -139.830 Dist. restrs. and SS energy: 15.302 (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: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1799.256697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.256697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.066243 (E_RNA) where: Base-Base interactions energy: -1267.206 where: short stacking energy: -543.460 Base-Backbone interact. energy: -2.268 local terms energy: -540.592754 where: bonds (distance) C4'-P energy: -94.624 bonds (distance) P-C4' energy: -93.584 flat angles C4'-P-C4' energy: -105.554 flat angles P-C4'-P energy: -83.661 tors. eta vs tors. theta energy: -163.170 Dist. restrs. and SS energy: 10.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1677.287519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.287519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.957192 (E_RNA) where: Base-Base interactions energy: -1171.968 where: short stacking energy: -489.154 Base-Backbone interact. energy: 11.244 local terms energy: -535.233553 where: bonds (distance) C4'-P energy: -90.969 bonds (distance) P-C4' energy: -120.807 flat angles C4'-P-C4' energy: -111.287 flat angles P-C4'-P energy: -72.402 tors. eta vs tors. theta energy: -139.769 Dist. restrs. and SS energy: 18.670 (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: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1645.102808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.102808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.613893 (E_RNA) where: Base-Base interactions energy: -1124.555 where: short stacking energy: -460.823 Base-Backbone interact. energy: -3.325 local terms energy: -536.733489 where: bonds (distance) C4'-P energy: -105.590 bonds (distance) P-C4' energy: -103.374 flat angles C4'-P-C4' energy: -127.242 flat angles P-C4'-P energy: -66.322 tors. eta vs tors. theta energy: -134.205 Dist. restrs. and SS energy: 19.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2321.746487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.746487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.662268 (E_RNA) where: Base-Base interactions energy: -1619.615 where: short stacking energy: -699.425 Base-Backbone interact. energy: 0.303 local terms energy: -710.350309 where: bonds (distance) C4'-P energy: -128.713 bonds (distance) P-C4' energy: -124.538 flat angles C4'-P-C4' energy: -142.816 flat angles P-C4'-P energy: -100.695 tors. eta vs tors. theta energy: -213.588 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2208.694805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.694805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.156959 (E_RNA) where: Base-Base interactions energy: -1527.463 where: short stacking energy: -692.563 Base-Backbone interact. energy: -1.971 local terms energy: -690.722622 where: bonds (distance) C4'-P energy: -107.119 bonds (distance) P-C4' energy: -136.958 flat angles C4'-P-C4' energy: -148.538 flat angles P-C4'-P energy: -94.152 tors. eta vs tors. theta energy: -203.956 Dist. restrs. and SS energy: 11.462 (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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2203.252585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.252585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.173465 (E_RNA) where: Base-Base interactions energy: -1553.106 where: short stacking energy: -665.414 Base-Backbone interact. energy: -1.521 local terms energy: -663.546403 where: bonds (distance) C4'-P energy: -113.303 bonds (distance) P-C4' energy: -101.877 flat angles C4'-P-C4' energy: -152.665 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -197.091 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2064.929374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.929374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.819474 (E_RNA) where: Base-Base interactions energy: -1411.733 where: short stacking energy: -610.146 Base-Backbone interact. energy: 1.511 local terms energy: -661.597758 where: bonds (distance) C4'-P energy: -116.427 bonds (distance) P-C4' energy: -124.789 flat angles C4'-P-C4' energy: -147.640 flat angles P-C4'-P energy: -94.273 tors. eta vs tors. theta energy: -178.468 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2032.125990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.813931 (E_RNA) where: Base-Base interactions energy: -1393.279 where: short stacking energy: -641.555 Base-Backbone interact. energy: -2.648 local terms energy: -651.887036 where: bonds (distance) C4'-P energy: -118.090 bonds (distance) P-C4' energy: -125.286 flat angles C4'-P-C4' energy: -134.147 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -183.161 Dist. restrs. and SS energy: 15.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1854.286029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.286029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.551079 (E_RNA) where: Base-Base interactions energy: -1310.188 where: short stacking energy: -554.357 Base-Backbone interact. energy: -3.762 local terms energy: -556.601028 where: bonds (distance) C4'-P energy: -115.447 bonds (distance) P-C4' energy: -100.615 flat angles C4'-P-C4' energy: -125.544 flat angles P-C4'-P energy: -69.811 tors. eta vs tors. theta energy: -145.183 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: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1822.536177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.536177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.723148 (E_RNA) where: Base-Base interactions energy: -1291.456 where: short stacking energy: -508.357 Base-Backbone interact. energy: 1.560 local terms energy: -537.826862 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -110.175 flat angles P-C4'-P energy: -78.459 tors. eta vs tors. theta energy: -138.555 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1789.230073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.230073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.521578 (E_RNA) where: Base-Base interactions energy: -1234.702 where: short stacking energy: -510.854 Base-Backbone interact. energy: 0.200 local terms energy: -562.019511 where: bonds (distance) C4'-P energy: -112.008 bonds (distance) P-C4' energy: -112.338 flat angles C4'-P-C4' energy: -126.230 flat angles P-C4'-P energy: -64.400 tors. eta vs tors. theta energy: -147.044 Dist. restrs. and SS energy: 7.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1673.549730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.549730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.881568 (E_RNA) where: Base-Base interactions energy: -1181.968 where: short stacking energy: -493.898 Base-Backbone interact. energy: -1.945 local terms energy: -502.968419 where: bonds (distance) C4'-P energy: -107.907 bonds (distance) P-C4' energy: -94.951 flat angles C4'-P-C4' energy: -102.591 flat angles P-C4'-P energy: -67.228 tors. eta vs tors. theta energy: -130.291 Dist. restrs. and SS energy: 13.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1598.737278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.737278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.537831 (E_RNA) where: Base-Base interactions energy: -1133.654 where: short stacking energy: -468.446 Base-Backbone interact. energy: -3.137 local terms energy: -484.746605 where: bonds (distance) C4'-P energy: -90.938 bonds (distance) P-C4' energy: -101.881 flat angles C4'-P-C4' energy: -100.355 flat angles P-C4'-P energy: -69.187 tors. eta vs tors. theta energy: -122.385 Dist. restrs. and SS energy: 22.801 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2315.427493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.427493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.602583 (E_RNA) where: Base-Base interactions energy: -1596.874 where: short stacking energy: -681.686 Base-Backbone interact. energy: -3.255 local terms energy: -721.473312 where: bonds (distance) C4'-P energy: -125.359 bonds (distance) P-C4' energy: -134.465 flat angles C4'-P-C4' energy: -151.077 flat angles P-C4'-P energy: -101.682 tors. eta vs tors. theta energy: -208.891 Dist. restrs. and SS energy: 6.175 (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: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2224.170099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.170099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.465554 (E_RNA) where: Base-Base interactions energy: -1531.292 where: short stacking energy: -673.394 Base-Backbone interact. energy: -1.379 local terms energy: -704.794382 where: bonds (distance) C4'-P energy: -118.704 bonds (distance) P-C4' energy: -130.071 flat angles C4'-P-C4' energy: -152.910 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -200.414 Dist. restrs. and SS energy: 13.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2151.159249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.159249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.927539 (E_RNA) where: Base-Base interactions energy: -1484.278 where: short stacking energy: -664.046 Base-Backbone interact. energy: 3.372 local terms energy: -681.021550 where: bonds (distance) C4'-P energy: -130.804 bonds (distance) P-C4' energy: -118.613 flat angles C4'-P-C4' energy: -143.731 flat angles P-C4'-P energy: -94.916 tors. eta vs tors. theta energy: -192.958 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2042.893897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.893897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.997555 (E_RNA) where: Base-Base interactions energy: -1418.893 where: short stacking energy: -631.954 Base-Backbone interact. energy: -1.322 local terms energy: -629.782528 where: bonds (distance) C4'-P energy: -107.473 bonds (distance) P-C4' energy: -106.215 flat angles C4'-P-C4' energy: -134.478 flat angles P-C4'-P energy: -94.736 tors. eta vs tors. theta energy: -186.882 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: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2029.402857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.402857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.813773 (E_RNA) where: Base-Base interactions energy: -1374.285 where: short stacking energy: -609.621 Base-Backbone interact. energy: 0.568 local terms energy: -669.096006 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -133.523 flat angles C4'-P-C4' energy: -139.220 flat angles P-C4'-P energy: -86.827 tors. eta vs tors. theta energy: -189.128 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1842.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.374102 (E_RNA) where: Base-Base interactions energy: -1266.511 where: short stacking energy: -540.584 Base-Backbone interact. energy: -2.385 local terms energy: -590.477492 where: bonds (distance) C4'-P energy: -121.909 bonds (distance) P-C4' energy: -115.835 flat angles C4'-P-C4' energy: -118.845 flat angles P-C4'-P energy: -73.975 tors. eta vs tors. theta energy: -159.913 Dist. restrs. and SS energy: 16.549 (S_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: -1902.563529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.563529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.629970 (E_RNA) where: Base-Base interactions energy: -1347.279 where: short stacking energy: -559.244 Base-Backbone interact. energy: 0.494 local terms energy: -564.845563 where: bonds (distance) C4'-P energy: -88.242 bonds (distance) P-C4' energy: -126.118 flat angles C4'-P-C4' energy: -115.521 flat angles P-C4'-P energy: -87.354 tors. eta vs tors. theta energy: -147.611 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1804.888791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.888791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.126728 (E_RNA) where: Base-Base interactions energy: -1263.569 where: short stacking energy: -518.729 Base-Backbone interact. energy: 2.733 local terms energy: -558.289981 where: bonds (distance) C4'-P energy: -103.626 bonds (distance) P-C4' energy: -111.032 flat angles C4'-P-C4' energy: -119.340 flat angles P-C4'-P energy: -84.069 tors. eta vs tors. theta energy: -140.223 Dist. restrs. and SS energy: 14.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1663.189052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.189052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.051467 (E_RNA) where: Base-Base interactions energy: -1142.733 where: short stacking energy: -490.539 Base-Backbone interact. energy: 0.507 local terms energy: -536.825779 where: bonds (distance) C4'-P energy: -100.246 bonds (distance) P-C4' energy: -119.990 flat angles C4'-P-C4' energy: -95.921 flat angles P-C4'-P energy: -84.107 tors. eta vs tors. theta energy: -136.562 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1644.625721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.625721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.096349 (E_RNA) where: Base-Base interactions energy: -1144.768 where: short stacking energy: -487.412 Base-Backbone interact. energy: 1.688 local terms energy: -527.015832 where: bonds (distance) C4'-P energy: -94.923 bonds (distance) P-C4' energy: -95.637 flat angles C4'-P-C4' energy: -127.131 flat angles P-C4'-P energy: -67.501 tors. eta vs tors. theta energy: -141.824 Dist. restrs. and SS energy: 25.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2322.987468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.987468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.963984 (E_RNA) where: Base-Base interactions energy: -1626.298 where: short stacking energy: -698.935 Base-Backbone interact. energy: 0.707 local terms energy: -705.372791 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -141.842 flat angles C4'-P-C4' energy: -149.063 flat angles P-C4'-P energy: -95.903 tors. eta vs tors. theta energy: -203.044 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: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2215.009180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.009180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.191915 (E_RNA) where: Base-Base interactions energy: -1510.079 where: short stacking energy: -705.538 Base-Backbone interact. energy: 0.776 local terms energy: -718.889558 where: bonds (distance) C4'-P energy: -133.732 bonds (distance) P-C4' energy: -121.307 flat angles C4'-P-C4' energy: -148.885 flat angles P-C4'-P energy: -103.330 tors. eta vs tors. theta energy: -211.635 Dist. restrs. and SS energy: 13.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2169.392369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.392369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.165637 (E_RNA) where: Base-Base interactions energy: -1485.542 where: short stacking energy: -654.048 Base-Backbone interact. energy: -0.834 local terms energy: -697.789647 where: bonds (distance) C4'-P energy: -126.030 bonds (distance) P-C4' energy: -131.746 flat angles C4'-P-C4' energy: -145.154 flat angles P-C4'-P energy: -95.707 tors. eta vs tors. theta energy: -199.152 Dist. restrs. and SS energy: 14.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2076.496758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.496758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.785489 (E_RNA) where: Base-Base interactions energy: -1424.887 where: short stacking energy: -651.478 Base-Backbone interact. energy: -0.932 local terms energy: -662.965633 where: bonds (distance) C4'-P energy: -120.034 bonds (distance) P-C4' energy: -111.821 flat angles C4'-P-C4' energy: -133.466 flat angles P-C4'-P energy: -96.585 tors. eta vs tors. theta energy: -201.060 Dist. restrs. and SS energy: 12.289 (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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1989.489184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.489184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.691906 (E_RNA) where: Base-Base interactions energy: -1362.976 where: short stacking energy: -605.493 Base-Backbone interact. energy: 0.415 local terms energy: -636.131529 where: bonds (distance) C4'-P energy: -109.024 bonds (distance) P-C4' energy: -131.111 flat angles C4'-P-C4' energy: -130.223 flat angles P-C4'-P energy: -83.925 tors. eta vs tors. theta energy: -181.848 Dist. restrs. and SS energy: 9.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1957.153726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.153726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.312215 (E_RNA) where: Base-Base interactions energy: -1387.759 where: short stacking energy: -583.895 Base-Backbone interact. energy: -1.632 local terms energy: -579.920566 where: bonds (distance) C4'-P energy: -107.644 bonds (distance) P-C4' energy: -102.701 flat angles C4'-P-C4' energy: -132.322 flat angles P-C4'-P energy: -72.502 tors. eta vs tors. theta energy: -164.751 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1764.422353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.422353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.266133 (E_RNA) where: Base-Base interactions energy: -1211.577 where: short stacking energy: -515.381 Base-Backbone interact. energy: -1.648 local terms energy: -566.040957 where: bonds (distance) C4'-P energy: -98.672 bonds (distance) P-C4' energy: -121.594 flat angles C4'-P-C4' energy: -122.619 flat angles P-C4'-P energy: -79.503 tors. eta vs tors. theta energy: -143.653 Dist. restrs. and SS energy: 14.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1811.676752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.676752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.672915 (E_RNA) where: Base-Base interactions energy: -1302.026 where: short stacking energy: -530.856 Base-Backbone interact. energy: 2.666 local terms energy: -524.312320 where: bonds (distance) C4'-P energy: -85.803 bonds (distance) P-C4' energy: -121.286 flat angles C4'-P-C4' energy: -122.983 flat angles P-C4'-P energy: -60.231 tors. eta vs tors. theta energy: -134.008 Dist. restrs. and SS energy: 11.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1670.329256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.329256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.551214 (E_RNA) where: Base-Base interactions energy: -1195.967 where: short stacking energy: -505.666 Base-Backbone interact. energy: 6.501 local terms energy: -497.085848 where: bonds (distance) C4'-P energy: -92.955 bonds (distance) P-C4' energy: -100.585 flat angles C4'-P-C4' energy: -106.842 flat angles P-C4'-P energy: -60.765 tors. eta vs tors. theta energy: -135.940 Dist. restrs. and SS energy: 16.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1629.534822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.716399 (E_RNA) where: Base-Base interactions energy: -1131.324 where: short stacking energy: -452.813 Base-Backbone interact. energy: 2.783 local terms energy: -519.175658 where: bonds (distance) C4'-P energy: -111.771 bonds (distance) P-C4' energy: -103.730 flat angles C4'-P-C4' energy: -120.564 flat angles P-C4'-P energy: -63.066 tors. eta vs tors. theta energy: -120.044 Dist. restrs. and SS energy: 18.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2324.218051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.218051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.353721 (E_RNA) where: Base-Base interactions energy: -1597.790 where: short stacking energy: -692.898 Base-Backbone interact. energy: -3.072 local terms energy: -732.491757 where: bonds (distance) C4'-P energy: -132.150 bonds (distance) P-C4' energy: -131.002 flat angles C4'-P-C4' energy: -146.230 flat angles P-C4'-P energy: -105.537 tors. eta vs tors. theta energy: -217.572 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2200.217690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.217690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.353364 (E_RNA) where: Base-Base interactions energy: -1519.484 where: short stacking energy: -662.259 Base-Backbone interact. energy: -1.260 local terms energy: -689.609602 where: bonds (distance) C4'-P energy: -131.930 bonds (distance) P-C4' energy: -124.242 flat angles C4'-P-C4' energy: -138.848 flat angles P-C4'-P energy: -100.225 tors. eta vs tors. theta energy: -194.365 Dist. restrs. and SS energy: 10.136 (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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2157.536602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.536602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.193273 (E_RNA) where: Base-Base interactions energy: -1488.282 where: short stacking energy: -647.462 Base-Backbone interact. energy: -4.368 local terms energy: -677.543139 where: bonds (distance) C4'-P energy: -129.547 bonds (distance) P-C4' energy: -132.846 flat angles C4'-P-C4' energy: -135.212 flat angles P-C4'-P energy: -90.941 tors. eta vs tors. theta energy: -188.998 Dist. restrs. and SS energy: 12.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2086.999114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.999114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.594171 (E_RNA) where: Base-Base interactions energy: -1466.421 where: short stacking energy: -660.077 Base-Backbone interact. energy: -1.575 local terms energy: -633.598100 where: bonds (distance) C4'-P energy: -107.557 bonds (distance) P-C4' energy: -118.665 flat angles C4'-P-C4' energy: -136.966 flat angles P-C4'-P energy: -78.982 tors. eta vs tors. theta energy: -191.428 Dist. restrs. and SS energy: 14.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2003.071238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.071238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.387344 (E_RNA) where: Base-Base interactions energy: -1401.250 where: short stacking energy: -582.779 Base-Backbone interact. energy: 2.598 local terms energy: -613.735671 where: bonds (distance) C4'-P energy: -97.758 bonds (distance) P-C4' energy: -126.363 flat angles C4'-P-C4' energy: -134.670 flat angles P-C4'-P energy: -85.743 tors. eta vs tors. theta energy: -169.202 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1942.736573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.736573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.965126 (E_RNA) where: Base-Base interactions energy: -1337.515 where: short stacking energy: -579.282 Base-Backbone interact. energy: 2.624 local terms energy: -624.073938 where: bonds (distance) C4'-P energy: -104.955 bonds (distance) P-C4' energy: -136.823 flat angles C4'-P-C4' energy: -127.906 flat angles P-C4'-P energy: -81.320 tors. eta vs tors. theta energy: -173.069 Dist. restrs. and SS energy: 16.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1750.170920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.170920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.593455 (E_RNA) where: Base-Base interactions energy: -1220.237 where: short stacking energy: -519.969 Base-Backbone interact. energy: 1.559 local terms energy: -549.914844 where: bonds (distance) C4'-P energy: -100.496 bonds (distance) P-C4' energy: -96.080 flat angles C4'-P-C4' energy: -120.591 flat angles P-C4'-P energy: -82.661 tors. eta vs tors. theta energy: -150.088 Dist. restrs. and SS energy: 18.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1798.158561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.158561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.061773 (E_RNA) where: Base-Base interactions energy: -1273.641 where: short stacking energy: -524.868 Base-Backbone interact. energy: -1.588 local terms energy: -531.832705 where: bonds (distance) C4'-P energy: -96.714 bonds (distance) P-C4' energy: -92.624 flat angles C4'-P-C4' energy: -122.113 flat angles P-C4'-P energy: -66.380 tors. eta vs tors. theta energy: -154.002 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1745.828228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.828228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.304648 (E_RNA) where: Base-Base interactions energy: -1224.163 where: short stacking energy: -507.604 Base-Backbone interact. energy: -2.675 local terms energy: -532.466978 where: bonds (distance) C4'-P energy: -100.391 bonds (distance) P-C4' energy: -94.549 flat angles C4'-P-C4' energy: -125.437 flat angles P-C4'-P energy: -71.780 tors. eta vs tors. theta energy: -140.309 Dist. restrs. and SS energy: 13.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1630.386034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.386034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.138619 (E_RNA) where: Base-Base interactions energy: -1154.229 where: short stacking energy: -486.583 Base-Backbone interact. energy: 1.956 local terms energy: -495.865903 where: bonds (distance) C4'-P energy: -104.240 bonds (distance) P-C4' energy: -91.698 flat angles C4'-P-C4' energy: -100.788 flat angles P-C4'-P energy: -55.217 tors. eta vs tors. theta energy: -143.923 Dist. restrs. and SS energy: 17.753 (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: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2304.049288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.049288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.202248 (E_RNA) where: Base-Base interactions energy: -1600.864 where: short stacking energy: -707.897 Base-Backbone interact. energy: 1.011 local terms energy: -714.349477 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -127.557 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -214.669 Dist. restrs. and SS energy: 10.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2223.482003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.482003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.636699 (E_RNA) where: Base-Base interactions energy: -1559.381 where: short stacking energy: -658.473 Base-Backbone interact. energy: -1.012 local terms energy: -677.244091 where: bonds (distance) C4'-P energy: -114.740 bonds (distance) P-C4' energy: -126.131 flat angles C4'-P-C4' energy: -143.964 flat angles P-C4'-P energy: -95.335 tors. eta vs tors. theta energy: -197.075 Dist. restrs. and SS energy: 14.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2128.954190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.954190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.845001 (E_RNA) where: Base-Base interactions energy: -1472.565 where: short stacking energy: -657.265 Base-Backbone interact. energy: -2.741 local terms energy: -666.538396 where: bonds (distance) C4'-P energy: -126.885 bonds (distance) P-C4' energy: -111.730 flat angles C4'-P-C4' energy: -137.774 flat angles P-C4'-P energy: -97.394 tors. eta vs tors. theta energy: -192.755 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2064.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.147490 (E_RNA) where: Base-Base interactions energy: -1440.260 where: short stacking energy: -625.645 Base-Backbone interact. energy: -0.180 local terms energy: -643.708005 where: bonds (distance) C4'-P energy: -127.889 bonds (distance) P-C4' energy: -101.257 flat angles C4'-P-C4' energy: -133.198 flat angles P-C4'-P energy: -87.973 tors. eta vs tors. theta energy: -193.391 Dist. restrs. and SS energy: 19.853 (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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1980.071286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.071286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.385768 (E_RNA) where: Base-Base interactions energy: -1402.713 where: short stacking energy: -580.540 Base-Backbone interact. energy: -2.210 local terms energy: -581.463446 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -104.682 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -63.290 tors. eta vs tors. theta energy: -175.049 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: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1900.278013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.278013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.880095 (E_RNA) where: Base-Base interactions energy: -1331.701 where: short stacking energy: -579.314 Base-Backbone interact. energy: 4.089 local terms energy: -581.268598 where: bonds (distance) C4'-P energy: -112.981 bonds (distance) P-C4' energy: -118.531 flat angles C4'-P-C4' energy: -131.796 flat angles P-C4'-P energy: -68.863 tors. eta vs tors. theta energy: -149.097 Dist. restrs. and SS energy: 8.602 (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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1777.729174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.729174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.392694 (E_RNA) where: Base-Base interactions energy: -1240.403 where: short stacking energy: -541.215 Base-Backbone interact. energy: -3.696 local terms energy: -546.293609 where: bonds (distance) C4'-P energy: -100.796 bonds (distance) P-C4' energy: -114.067 flat angles C4'-P-C4' energy: -110.407 flat angles P-C4'-P energy: -73.722 tors. eta vs tors. theta energy: -147.302 Dist. restrs. and SS energy: 12.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1810.782077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.782077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.925618 (E_RNA) where: Base-Base interactions energy: -1269.273 where: short stacking energy: -526.072 Base-Backbone interact. energy: 4.673 local terms energy: -572.326413 where: bonds (distance) C4'-P energy: -102.879 bonds (distance) P-C4' energy: -120.764 flat angles C4'-P-C4' energy: -125.695 flat angles P-C4'-P energy: -71.897 tors. eta vs tors. theta energy: -151.091 Dist. restrs. and SS energy: 26.144 (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: 77 Temperature: 1.300000 Total energy: -1680.167177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.167177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.427561 (E_RNA) where: Base-Base interactions energy: -1182.041 where: short stacking energy: -504.535 Base-Backbone interact. energy: -1.172 local terms energy: -512.213791 where: bonds (distance) C4'-P energy: -98.340 bonds (distance) P-C4' energy: -113.822 flat angles C4'-P-C4' energy: -91.174 flat angles P-C4'-P energy: -71.533 tors. eta vs tors. theta energy: -137.345 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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1646.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.608042 (E_RNA) where: Base-Base interactions energy: -1150.731 where: short stacking energy: -471.735 Base-Backbone interact. energy: 0.995 local terms energy: -522.871550 where: bonds (distance) C4'-P energy: -108.174 bonds (distance) P-C4' energy: -96.565 flat angles C4'-P-C4' energy: -125.927 flat angles P-C4'-P energy: -60.976 tors. eta vs tors. theta energy: -131.229 Dist. restrs. and SS energy: 25.786 (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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2296.080642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.080642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.680527 (E_RNA) where: Base-Base interactions energy: -1606.933 where: short stacking energy: -672.804 Base-Backbone interact. energy: -0.068 local terms energy: -696.678929 where: bonds (distance) C4'-P energy: -138.219 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -139.899 flat angles P-C4'-P energy: -99.545 tors. eta vs tors. theta energy: -190.214 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2215.908766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.908766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.688692 (E_RNA) where: Base-Base interactions energy: -1556.334 where: short stacking energy: -647.128 Base-Backbone interact. energy: -3.003 local terms energy: -667.351390 where: bonds (distance) C4'-P energy: -117.821 bonds (distance) P-C4' energy: -118.171 flat angles C4'-P-C4' energy: -145.641 flat angles P-C4'-P energy: -95.324 tors. eta vs tors. theta energy: -190.394 Dist. restrs. and SS energy: 10.780 (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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2171.239507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.239507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.113823 (E_RNA) where: Base-Base interactions energy: -1513.655 where: short stacking energy: -665.265 Base-Backbone interact. energy: -0.932 local terms energy: -673.526215 where: bonds (distance) C4'-P energy: -126.439 bonds (distance) P-C4' energy: -119.738 flat angles C4'-P-C4' energy: -136.645 flat angles P-C4'-P energy: -91.444 tors. eta vs tors. theta energy: -199.261 Dist. restrs. and SS energy: 16.874 (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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2049.467495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.467495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.294213 (E_RNA) where: Base-Base interactions energy: -1436.907 where: short stacking energy: -641.023 Base-Backbone interact. energy: -2.834 local terms energy: -624.553763 where: bonds (distance) C4'-P energy: -118.899 bonds (distance) P-C4' energy: -103.008 flat angles C4'-P-C4' energy: -132.929 flat angles P-C4'-P energy: -88.930 tors. eta vs tors. theta energy: -180.788 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1978.036495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.036495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.867266 (E_RNA) where: Base-Base interactions energy: -1381.605 where: short stacking energy: -557.581 Base-Backbone interact. energy: -1.720 local terms energy: -601.542455 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -123.100 flat angles C4'-P-C4' energy: -126.857 flat angles P-C4'-P energy: -84.499 tors. eta vs tors. theta energy: -159.569 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: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1899.163107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.163107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.769256 (E_RNA) where: Base-Base interactions energy: -1354.081 where: short stacking energy: -561.928 Base-Backbone interact. energy: 3.457 local terms energy: -557.144729 where: bonds (distance) C4'-P energy: -104.024 bonds (distance) P-C4' energy: -115.106 flat angles C4'-P-C4' energy: -115.342 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -151.674 Dist. restrs. and SS energy: 8.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1809.351374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.351374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.047974 (E_RNA) where: Base-Base interactions energy: -1258.839 where: short stacking energy: -545.945 Base-Backbone interact. energy: -0.729 local terms energy: -558.480113 where: bonds (distance) C4'-P energy: -97.748 bonds (distance) P-C4' energy: -117.688 flat angles C4'-P-C4' energy: -124.243 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -148.960 Dist. restrs. and SS energy: 8.697 (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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1786.651960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.651960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.540028 (E_RNA) where: Base-Base interactions energy: -1255.597 where: short stacking energy: -498.521 Base-Backbone interact. energy: -3.054 local terms energy: -541.889304 where: bonds (distance) C4'-P energy: -93.918 bonds (distance) P-C4' energy: -116.272 flat angles C4'-P-C4' energy: -116.439 flat angles P-C4'-P energy: -84.459 tors. eta vs tors. theta energy: -130.801 Dist. restrs. and SS energy: 13.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1701.745360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.745360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.088003 (E_RNA) where: Base-Base interactions energy: -1180.619 where: short stacking energy: -482.217 Base-Backbone interact. energy: -1.014 local terms energy: -540.454397 where: bonds (distance) C4'-P energy: -96.913 bonds (distance) P-C4' energy: -109.475 flat angles C4'-P-C4' energy: -113.687 flat angles P-C4'-P energy: -82.786 tors. eta vs tors. theta energy: -137.593 Dist. restrs. and SS energy: 20.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1612.248188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.248188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.610774 (E_RNA) where: Base-Base interactions energy: -1130.334 where: short stacking energy: -487.961 Base-Backbone interact. energy: -1.846 local terms energy: -497.430934 where: bonds (distance) C4'-P energy: -100.694 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -106.063 flat angles P-C4'-P energy: -64.965 tors. eta vs tors. theta energy: -129.174 Dist. restrs. and SS energy: 17.363 (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: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2286.089737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.089737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.048396 (E_RNA) where: Base-Base interactions energy: -1602.172 where: short stacking energy: -667.760 Base-Backbone interact. energy: 0.518 local terms energy: -693.393631 where: bonds (distance) C4'-P energy: -118.830 bonds (distance) P-C4' energy: -140.831 flat angles C4'-P-C4' energy: -140.437 flat angles P-C4'-P energy: -95.778 tors. eta vs tors. theta energy: -197.517 Dist. restrs. and SS energy: 8.959 (S_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: 79 Temperature: 0.950000 Total energy: -2259.640390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.640390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.077385 (E_RNA) where: Base-Base interactions energy: -1577.593 where: short stacking energy: -663.286 Base-Backbone interact. energy: -2.956 local terms energy: -691.527886 where: bonds (distance) C4'-P energy: -130.081 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -149.189 flat angles P-C4'-P energy: -94.914 tors. eta vs tors. theta energy: -199.318 Dist. restrs. and SS energy: 12.437 (S_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: 79 Temperature: 1.000000 Total energy: -2152.911332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.911332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.958777 (E_RNA) where: Base-Base interactions energy: -1499.959 where: short stacking energy: -671.581 Base-Backbone interact. energy: 0.525 local terms energy: -666.524011 where: bonds (distance) C4'-P energy: -117.338 bonds (distance) P-C4' energy: -123.462 flat angles C4'-P-C4' energy: -138.671 flat angles P-C4'-P energy: -90.119 tors. eta vs tors. theta energy: -196.933 Dist. restrs. and SS energy: 13.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2060.985622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.985622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.909327 (E_RNA) where: Base-Base interactions energy: -1429.834 where: short stacking energy: -635.425 Base-Backbone interact. energy: 0.014 local terms energy: -646.088840 where: bonds (distance) C4'-P energy: -115.505 bonds (distance) P-C4' energy: -119.461 flat angles C4'-P-C4' energy: -138.110 flat angles P-C4'-P energy: -87.199 tors. eta vs tors. theta energy: -185.814 Dist. restrs. and SS energy: 14.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1977.320432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.320432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.755717 (E_RNA) where: Base-Base interactions energy: -1368.981 where: short stacking energy: -573.520 Base-Backbone interact. energy: -1.928 local terms energy: -612.847032 where: bonds (distance) C4'-P energy: -109.526 bonds (distance) P-C4' energy: -120.185 flat angles C4'-P-C4' energy: -132.062 flat angles P-C4'-P energy: -80.156 tors. eta vs tors. theta energy: -170.918 Dist. restrs. and SS energy: 6.435 (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: 79 Temperature: 1.150000 Total energy: -1899.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.702816 (E_RNA) where: Base-Base interactions energy: -1333.456 where: short stacking energy: -555.769 Base-Backbone interact. energy: -2.322 local terms energy: -570.924388 where: bonds (distance) C4'-P energy: -117.681 bonds (distance) P-C4' energy: -111.682 flat angles C4'-P-C4' energy: -118.492 flat angles P-C4'-P energy: -72.979 tors. eta vs tors. theta energy: -150.090 Dist. restrs. and SS energy: 7.179 (S_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: 79 Temperature: 1.200000 Total energy: -1792.439578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.439578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.454542 (E_RNA) where: Base-Base interactions energy: -1231.833 where: short stacking energy: -514.104 Base-Backbone interact. energy: -2.692 local terms energy: -577.929897 where: bonds (distance) C4'-P energy: -108.489 bonds (distance) P-C4' energy: -111.577 flat angles C4'-P-C4' energy: -128.228 flat angles P-C4'-P energy: -76.485 tors. eta vs tors. theta energy: -153.151 Dist. restrs. and SS energy: 20.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1729.391933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.391933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.469504 (E_RNA) where: Base-Base interactions energy: -1225.884 where: short stacking energy: -498.614 Base-Backbone interact. energy: 3.990 local terms energy: -520.575286 where: bonds (distance) C4'-P energy: -123.840 bonds (distance) P-C4' energy: -105.310 flat angles C4'-P-C4' energy: -116.229 flat angles P-C4'-P energy: -62.046 tors. eta vs tors. theta energy: -113.151 Dist. restrs. and SS energy: 13.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1678.460611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.460611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.722067 (E_RNA) where: Base-Base interactions energy: -1182.331 where: short stacking energy: -481.278 Base-Backbone interact. energy: -0.438 local terms energy: -520.952483 where: bonds (distance) C4'-P energy: -86.037 bonds (distance) P-C4' energy: -119.529 flat angles C4'-P-C4' energy: -114.953 flat angles P-C4'-P energy: -76.240 tors. eta vs tors. theta energy: -124.193 Dist. restrs. and SS energy: 25.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1583.802529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.802529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.855972 (E_RNA) where: Base-Base interactions energy: -1108.592 where: short stacking energy: -451.279 Base-Backbone interact. energy: 0.177 local terms energy: -498.440949 where: bonds (distance) C4'-P energy: -89.718 bonds (distance) P-C4' energy: -105.126 flat angles C4'-P-C4' energy: -116.061 flat angles P-C4'-P energy: -67.378 tors. eta vs tors. theta energy: -120.157 Dist. restrs. and SS energy: 23.053 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2299.202674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.202674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.208171 (E_RNA) where: Base-Base interactions energy: -1606.867 where: short stacking energy: -684.278 Base-Backbone interact. energy: -2.374 local terms energy: -702.967316 where: bonds (distance) C4'-P energy: -124.111 bonds (distance) P-C4' energy: -126.020 flat angles C4'-P-C4' energy: -146.729 flat angles P-C4'-P energy: -105.049 tors. eta vs tors. theta energy: -201.058 Dist. restrs. and SS energy: 13.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2213.108103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.108103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.624656 (E_RNA) where: Base-Base interactions energy: -1536.156 where: short stacking energy: -665.684 Base-Backbone interact. energy: -2.041 local terms energy: -690.427816 where: bonds (distance) C4'-P energy: -124.744 bonds (distance) P-C4' energy: -131.516 flat angles C4'-P-C4' energy: -134.598 flat angles P-C4'-P energy: -96.806 tors. eta vs tors. theta energy: -202.764 Dist. restrs. and SS energy: 15.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2147.559670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.559670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.459783 (E_RNA) where: Base-Base interactions energy: -1466.744 where: short stacking energy: -638.203 Base-Backbone interact. energy: -1.896 local terms energy: -694.819966 where: bonds (distance) C4'-P energy: -124.471 bonds (distance) P-C4' energy: -121.201 flat angles C4'-P-C4' energy: -140.877 flat angles P-C4'-P energy: -101.988 tors. eta vs tors. theta energy: -206.283 Dist. restrs. and SS energy: 15.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2000.824934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.824934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.922907 (E_RNA) where: Base-Base interactions energy: -1368.094 where: short stacking energy: -576.645 Base-Backbone interact. energy: 4.615 local terms energy: -652.443753 where: bonds (distance) C4'-P energy: -117.462 bonds (distance) P-C4' energy: -125.860 flat angles C4'-P-C4' energy: -126.157 flat angles P-C4'-P energy: -110.531 tors. eta vs tors. theta energy: -172.434 Dist. restrs. and SS energy: 15.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1980.292537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.292537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.651957 (E_RNA) where: Base-Base interactions energy: -1396.418 where: short stacking energy: -585.274 Base-Backbone interact. energy: -0.607 local terms energy: -591.626463 where: bonds (distance) C4'-P energy: -113.806 bonds (distance) P-C4' energy: -106.755 flat angles C4'-P-C4' energy: -125.315 flat angles P-C4'-P energy: -79.686 tors. eta vs tors. theta energy: -166.064 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1868.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.777485 (E_RNA) where: Base-Base interactions energy: -1309.603 where: short stacking energy: -553.250 Base-Backbone interact. energy: -0.958 local terms energy: -574.216968 where: bonds (distance) C4'-P energy: -97.980 bonds (distance) P-C4' energy: -107.924 flat angles C4'-P-C4' energy: -127.809 flat angles P-C4'-P energy: -76.745 tors. eta vs tors. theta energy: -163.759 Dist. restrs. and SS energy: 16.450 (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: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1844.902555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.902555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.137597 (E_RNA) where: Base-Base interactions energy: -1292.181 where: short stacking energy: -566.664 Base-Backbone interact. energy: -3.463 local terms energy: -562.493175 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -99.407 flat angles C4'-P-C4' energy: -129.230 flat angles P-C4'-P energy: -72.159 tors. eta vs tors. theta energy: -172.637 Dist. restrs. and SS energy: 13.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1702.952180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.952180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.341150 (E_RNA) where: Base-Base interactions energy: -1217.144 where: short stacking energy: -503.371 Base-Backbone interact. energy: 0.795 local terms energy: -499.992731 where: bonds (distance) C4'-P energy: -88.787 bonds (distance) P-C4' energy: -96.931 flat angles C4'-P-C4' energy: -105.204 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -131.641 Dist. restrs. and SS energy: 13.389 (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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1701.583040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.583040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.216173 (E_RNA) where: Base-Base interactions energy: -1202.527 where: short stacking energy: -486.284 Base-Backbone interact. energy: -0.081 local terms energy: -511.608488 where: bonds (distance) C4'-P energy: -102.133 bonds (distance) P-C4' energy: -110.664 flat angles C4'-P-C4' energy: -106.840 flat angles P-C4'-P energy: -59.282 tors. eta vs tors. theta energy: -132.689 Dist. restrs. and SS energy: 12.633 (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: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1582.891056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.891056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.170427 (E_RNA) where: Base-Base interactions energy: -1104.532 where: short stacking energy: -469.856 Base-Backbone interact. energy: -2.444 local terms energy: -496.194904 where: bonds (distance) C4'-P energy: -101.751 bonds (distance) P-C4' energy: -91.350 flat angles C4'-P-C4' energy: -111.894 flat angles P-C4'-P energy: -60.060 tors. eta vs tors. theta energy: -131.139 Dist. restrs. and SS energy: 20.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2300.199331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.199331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.380722 (E_RNA) where: Base-Base interactions energy: -1606.099 where: short stacking energy: -669.756 Base-Backbone interact. energy: -2.595 local terms energy: -700.686834 where: bonds (distance) C4'-P energy: -124.248 bonds (distance) P-C4' energy: -135.262 flat angles C4'-P-C4' energy: -147.259 flat angles P-C4'-P energy: -100.461 tors. eta vs tors. theta energy: -193.456 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2239.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.068043 (E_RNA) where: Base-Base interactions energy: -1547.254 where: short stacking energy: -691.122 Base-Backbone interact. energy: 0.657 local terms energy: -706.470330 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -130.157 flat angles C4'-P-C4' energy: -134.734 flat angles P-C4'-P energy: -107.760 tors. eta vs tors. theta energy: -213.934 Dist. restrs. and SS energy: 13.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2186.591728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.591728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.408012 (E_RNA) where: Base-Base interactions energy: -1521.560 where: short stacking energy: -696.952 Base-Backbone interact. energy: -3.972 local terms energy: -677.875396 where: bonds (distance) C4'-P energy: -127.563 bonds (distance) P-C4' energy: -117.690 flat angles C4'-P-C4' energy: -153.897 flat angles P-C4'-P energy: -75.937 tors. eta vs tors. theta energy: -202.788 Dist. restrs. and SS energy: 16.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2076.613619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.613619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.561208 (E_RNA) where: Base-Base interactions energy: -1460.128 where: short stacking energy: -627.768 Base-Backbone interact. energy: -2.917 local terms energy: -619.516188 where: bonds (distance) C4'-P energy: -107.184 bonds (distance) P-C4' energy: -103.418 flat angles C4'-P-C4' energy: -150.474 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -182.142 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1964.279768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.279768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.490920 (E_RNA) where: Base-Base interactions energy: -1339.936 where: short stacking energy: -588.117 Base-Backbone interact. energy: -1.851 local terms energy: -639.703403 where: bonds (distance) C4'-P energy: -113.048 bonds (distance) P-C4' energy: -116.187 flat angles C4'-P-C4' energy: -132.645 flat angles P-C4'-P energy: -93.181 tors. eta vs tors. theta energy: -184.643 Dist. restrs. and SS energy: 17.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1905.185113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.185113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.758438 (E_RNA) where: Base-Base interactions energy: -1342.836 where: short stacking energy: -568.067 Base-Backbone interact. energy: -3.386 local terms energy: -576.537170 where: bonds (distance) C4'-P energy: -113.349 bonds (distance) P-C4' energy: -98.251 flat angles C4'-P-C4' energy: -118.801 flat angles P-C4'-P energy: -83.900 tors. eta vs tors. theta energy: -162.236 Dist. restrs. and SS energy: 17.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1891.685393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.685393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.709799 (E_RNA) where: Base-Base interactions energy: -1317.543 where: short stacking energy: -563.262 Base-Backbone interact. energy: 0.662 local terms energy: -591.828885 where: bonds (distance) C4'-P energy: -106.446 bonds (distance) P-C4' energy: -128.689 flat angles C4'-P-C4' energy: -116.424 flat angles P-C4'-P energy: -76.537 tors. eta vs tors. theta energy: -163.732 Dist. restrs. and SS energy: 17.024 (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: 81 Temperature: 1.250000 Total energy: -1745.917208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.917208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.623180 (E_RNA) where: Base-Base interactions energy: -1228.516 where: short stacking energy: -515.540 Base-Backbone interact. energy: -1.360 local terms energy: -531.747132 where: bonds (distance) C4'-P energy: -96.788 bonds (distance) P-C4' energy: -107.884 flat angles C4'-P-C4' energy: -118.613 flat angles P-C4'-P energy: -79.597 tors. eta vs tors. theta energy: -128.865 Dist. restrs. and SS energy: 15.706 (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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1681.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.622246 (E_RNA) where: Base-Base interactions energy: -1191.789 where: short stacking energy: -496.303 Base-Backbone interact. energy: -0.008 local terms energy: -503.825429 where: bonds (distance) C4'-P energy: -80.247 bonds (distance) P-C4' energy: -112.531 flat angles C4'-P-C4' energy: -118.723 flat angles P-C4'-P energy: -67.258 tors. eta vs tors. theta energy: -125.067 Dist. restrs. and SS energy: 14.174 (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: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1638.340345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.340345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.126941 (E_RNA) where: Base-Base interactions energy: -1147.802 where: short stacking energy: -475.317 Base-Backbone interact. energy: 10.386 local terms energy: -516.710962 where: bonds (distance) C4'-P energy: -106.360 bonds (distance) P-C4' energy: -94.279 flat angles C4'-P-C4' energy: -105.445 flat angles P-C4'-P energy: -75.203 tors. eta vs tors. theta energy: -135.424 Dist. restrs. and SS energy: 15.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2307.386434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.386434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.072424 (E_RNA) where: Base-Base interactions energy: -1623.985 where: short stacking energy: -704.492 Base-Backbone interact. energy: 0.817 local terms energy: -693.905086 where: bonds (distance) C4'-P energy: -131.137 bonds (distance) P-C4' energy: -110.483 flat angles C4'-P-C4' energy: -148.530 flat angles P-C4'-P energy: -95.306 tors. eta vs tors. theta energy: -208.449 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2272.775359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.775359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.830057 (E_RNA) where: Base-Base interactions energy: -1576.672 where: short stacking energy: -680.127 Base-Backbone interact. energy: -1.507 local terms energy: -706.651351 where: bonds (distance) C4'-P energy: -125.187 bonds (distance) P-C4' energy: -133.276 flat angles C4'-P-C4' energy: -142.183 flat angles P-C4'-P energy: -108.276 tors. eta vs tors. theta energy: -197.729 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2190.575009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.575009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.807998 (E_RNA) where: Base-Base interactions energy: -1502.020 where: short stacking energy: -639.135 Base-Backbone interact. energy: -4.073 local terms energy: -700.714735 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -140.074 flat angles C4'-P-C4' energy: -147.052 flat angles P-C4'-P energy: -90.396 tors. eta vs tors. theta energy: -202.016 Dist. restrs. and SS energy: 16.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2061.901868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.901868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.927853 (E_RNA) where: Base-Base interactions energy: -1445.113 where: short stacking energy: -620.609 Base-Backbone interact. energy: -0.507 local terms energy: -623.308493 where: bonds (distance) C4'-P energy: -114.198 bonds (distance) P-C4' energy: -114.912 flat angles C4'-P-C4' energy: -143.019 flat angles P-C4'-P energy: -86.682 tors. eta vs tors. theta energy: -164.498 Dist. restrs. and SS energy: 7.026 (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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2008.279647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.279647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.016955 (E_RNA) where: Base-Base interactions energy: -1380.754 where: short stacking energy: -627.969 Base-Backbone interact. energy: 0.411 local terms energy: -642.673891 where: bonds (distance) C4'-P energy: -121.947 bonds (distance) P-C4' energy: -109.550 flat angles C4'-P-C4' energy: -127.456 flat angles P-C4'-P energy: -85.290 tors. eta vs tors. theta energy: -198.430 Dist. restrs. and SS energy: 14.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1887.033956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.033956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.093433 (E_RNA) where: Base-Base interactions energy: -1311.884 where: short stacking energy: -562.038 Base-Backbone interact. energy: 1.712 local terms energy: -589.921567 where: bonds (distance) C4'-P energy: -122.735 bonds (distance) P-C4' energy: -112.681 flat angles C4'-P-C4' energy: -109.509 flat angles P-C4'-P energy: -76.572 tors. eta vs tors. theta energy: -168.424 Dist. restrs. and SS energy: 13.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1859.882752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.882752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.956172 (E_RNA) where: Base-Base interactions energy: -1296.491 where: short stacking energy: -574.803 Base-Backbone interact. energy: -0.960 local terms energy: -576.505521 where: bonds (distance) C4'-P energy: -91.293 bonds (distance) P-C4' energy: -108.019 flat angles C4'-P-C4' energy: -128.303 flat angles P-C4'-P energy: -75.895 tors. eta vs tors. theta energy: -172.996 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: 8, replica: 5 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1771.652130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.652130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.232313 (E_RNA) where: Base-Base interactions energy: -1270.306 where: short stacking energy: -517.180 Base-Backbone interact. energy: 5.898 local terms energy: -517.824409 where: bonds (distance) C4'-P energy: -82.659 bonds (distance) P-C4' energy: -116.731 flat angles C4'-P-C4' energy: -115.083 flat angles P-C4'-P energy: -65.808 tors. eta vs tors. theta energy: -137.543 Dist. restrs. and SS energy: 10.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1644.641113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.641113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.990429 (E_RNA) where: Base-Base interactions energy: -1140.926 where: short stacking energy: -507.162 Base-Backbone interact. energy: 4.486 local terms energy: -532.549778 where: bonds (distance) C4'-P energy: -99.348 bonds (distance) P-C4' energy: -110.286 flat angles C4'-P-C4' energy: -104.095 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -143.562 Dist. restrs. and SS energy: 24.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1676.008165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.008165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.109317 (E_RNA) where: Base-Base interactions energy: -1163.834 where: short stacking energy: -487.267 Base-Backbone interact. energy: -0.337 local terms energy: -528.938324 where: bonds (distance) C4'-P energy: -96.711 bonds (distance) P-C4' energy: -114.628 flat angles C4'-P-C4' energy: -108.624 flat angles P-C4'-P energy: -64.505 tors. eta vs tors. theta energy: -144.470 Dist. restrs. and SS energy: 17.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2306.582072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.582072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.419779 (E_RNA) where: Base-Base interactions energy: -1617.389 where: short stacking energy: -702.495 Base-Backbone interact. energy: -1.094 local terms energy: -695.936618 where: bonds (distance) C4'-P energy: -118.801 bonds (distance) P-C4' energy: -118.496 flat angles C4'-P-C4' energy: -151.255 flat angles P-C4'-P energy: -95.852 tors. eta vs tors. theta energy: -211.533 Dist. restrs. and SS energy: 7.838 (S_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: 83 Temperature: 0.950000 Total energy: -2230.175361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.175361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.264317 (E_RNA) where: Base-Base interactions energy: -1559.763 where: short stacking energy: -673.053 Base-Backbone interact. energy: -2.023 local terms energy: -679.478733 where: bonds (distance) C4'-P energy: -125.376 bonds (distance) P-C4' energy: -119.934 flat angles C4'-P-C4' energy: -146.540 flat angles P-C4'-P energy: -85.976 tors. eta vs tors. theta energy: -201.653 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: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2192.597053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.597053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.475904 (E_RNA) where: Base-Base interactions energy: -1523.339 where: short stacking energy: -650.572 Base-Backbone interact. energy: -2.995 local terms energy: -679.142135 where: bonds (distance) C4'-P energy: -135.026 bonds (distance) P-C4' energy: -119.026 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -87.741 tors. eta vs tors. theta energy: -193.202 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2077.864447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.864447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.390719 (E_RNA) where: Base-Base interactions energy: -1450.465 where: short stacking energy: -603.038 Base-Backbone interact. energy: -1.754 local terms energy: -631.171478 where: bonds (distance) C4'-P energy: -119.842 bonds (distance) P-C4' energy: -125.908 flat angles C4'-P-C4' energy: -133.951 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -174.017 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1967.232777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.232777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.756892 (E_RNA) where: Base-Base interactions energy: -1339.944 where: short stacking energy: -590.274 Base-Backbone interact. energy: 0.423 local terms energy: -643.235694 where: bonds (distance) C4'-P energy: -112.358 bonds (distance) P-C4' energy: -132.057 flat angles C4'-P-C4' energy: -133.748 flat angles P-C4'-P energy: -92.707 tors. eta vs tors. theta energy: -172.366 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1941.827860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.827860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.076796 (E_RNA) where: Base-Base interactions energy: -1363.046 where: short stacking energy: -604.847 Base-Backbone interact. energy: -0.794 local terms energy: -585.236795 where: bonds (distance) C4'-P energy: -105.862 bonds (distance) P-C4' energy: -116.694 flat angles C4'-P-C4' energy: -121.854 flat angles P-C4'-P energy: -72.311 tors. eta vs tors. theta energy: -168.515 Dist. restrs. and SS energy: 7.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1867.457588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.642759 (E_RNA) where: Base-Base interactions energy: -1310.562 where: short stacking energy: -555.018 Base-Backbone interact. energy: 3.659 local terms energy: -572.739317 where: bonds (distance) C4'-P energy: -106.281 bonds (distance) P-C4' energy: -115.608 flat angles C4'-P-C4' energy: -120.522 flat angles P-C4'-P energy: -71.380 tors. eta vs tors. theta energy: -158.948 Dist. restrs. and SS energy: 12.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1774.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.036217 (E_RNA) where: Base-Base interactions energy: -1238.891 where: short stacking energy: -545.217 Base-Backbone interact. energy: -0.905 local terms energy: -557.240186 where: bonds (distance) C4'-P energy: -115.797 bonds (distance) P-C4' energy: -94.315 flat angles C4'-P-C4' energy: -120.144 flat angles P-C4'-P energy: -77.089 tors. eta vs tors. theta energy: -149.894 Dist. restrs. and SS energy: 22.884 (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: 83 Temperature: 1.300000 Total energy: -1727.361962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.361962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.491399 (E_RNA) where: Base-Base interactions energy: -1205.255 where: short stacking energy: -488.252 Base-Backbone interact. energy: 2.144 local terms energy: -538.380915 where: bonds (distance) C4'-P energy: -125.596 bonds (distance) P-C4' energy: -104.592 flat angles C4'-P-C4' energy: -107.412 flat angles P-C4'-P energy: -72.460 tors. eta vs tors. theta energy: -128.320 Dist. restrs. and SS energy: 14.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1602.961928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.961928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.254912 (E_RNA) where: Base-Base interactions energy: -1108.051 where: short stacking energy: -444.587 Base-Backbone interact. energy: -3.037 local terms energy: -508.166990 where: bonds (distance) C4'-P energy: -97.031 bonds (distance) P-C4' energy: -108.815 flat angles C4'-P-C4' energy: -112.082 flat angles P-C4'-P energy: -68.806 tors. eta vs tors. theta energy: -121.433 Dist. restrs. and SS energy: 16.293 (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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2296.359644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.359644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.739648 (E_RNA) where: Base-Base interactions energy: -1609.317 where: short stacking energy: -679.139 Base-Backbone interact. energy: -0.162 local terms energy: -694.260583 where: bonds (distance) C4'-P energy: -121.930 bonds (distance) P-C4' energy: -122.478 flat angles C4'-P-C4' energy: -144.530 flat angles P-C4'-P energy: -101.591 tors. eta vs tors. theta energy: -203.732 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2225.052167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.052167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.721826 (E_RNA) where: Base-Base interactions energy: -1557.042 where: short stacking energy: -678.721 Base-Backbone interact. energy: 0.636 local terms energy: -681.316329 where: bonds (distance) C4'-P energy: -126.037 bonds (distance) P-C4' energy: -120.921 flat angles C4'-P-C4' energy: -146.227 flat angles P-C4'-P energy: -90.389 tors. eta vs tors. theta energy: -197.743 Dist. restrs. and SS energy: 12.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2157.896221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.896221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.763100 (E_RNA) where: Base-Base interactions energy: -1503.890 where: short stacking energy: -658.552 Base-Backbone interact. energy: -1.656 local terms energy: -664.216692 where: bonds (distance) C4'-P energy: -116.499 bonds (distance) P-C4' energy: -118.537 flat angles C4'-P-C4' energy: -144.393 flat angles P-C4'-P energy: -93.089 tors. eta vs tors. theta energy: -191.699 Dist. restrs. and SS energy: 11.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2091.203708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.203708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.715476 (E_RNA) where: Base-Base interactions energy: -1462.222 where: short stacking energy: -629.780 Base-Backbone interact. energy: -3.018 local terms energy: -632.475553 where: bonds (distance) C4'-P energy: -130.280 bonds (distance) P-C4' energy: -118.638 flat angles C4'-P-C4' energy: -112.396 flat angles P-C4'-P energy: -89.740 tors. eta vs tors. theta energy: -181.420 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1972.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.350647 (E_RNA) where: Base-Base interactions energy: -1367.563 where: short stacking energy: -614.707 Base-Backbone interact. energy: -0.754 local terms energy: -617.033494 where: bonds (distance) C4'-P energy: -111.705 bonds (distance) P-C4' energy: -112.168 flat angles C4'-P-C4' energy: -129.204 flat angles P-C4'-P energy: -90.572 tors. eta vs tors. theta energy: -173.385 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1879.062983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.062983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.125844 (E_RNA) where: Base-Base interactions energy: -1301.776 where: short stacking energy: -556.688 Base-Backbone interact. energy: 3.012 local terms energy: -600.362446 where: bonds (distance) C4'-P energy: -99.288 bonds (distance) P-C4' energy: -111.061 flat angles C4'-P-C4' energy: -127.506 flat angles P-C4'-P energy: -97.543 tors. eta vs tors. theta energy: -164.964 Dist. restrs. and SS energy: 20.063 (S_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: 84 Temperature: 1.200000 Total energy: -1832.504291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.504291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.682596 (E_RNA) where: Base-Base interactions energy: -1293.339 where: short stacking energy: -534.104 Base-Backbone interact. energy: -0.391 local terms energy: -551.952705 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -106.121 flat angles C4'-P-C4' energy: -113.988 flat angles P-C4'-P energy: -83.353 tors. eta vs tors. theta energy: -153.162 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1771.816455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.816455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.924597 (E_RNA) where: Base-Base interactions energy: -1219.126 where: short stacking energy: -524.714 Base-Backbone interact. energy: -4.433 local terms energy: -559.365968 where: bonds (distance) C4'-P energy: -102.685 bonds (distance) P-C4' energy: -114.864 flat angles C4'-P-C4' energy: -117.490 flat angles P-C4'-P energy: -73.187 tors. eta vs tors. theta energy: -151.140 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1655.736404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.736404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.592062 (E_RNA) where: Base-Base interactions energy: -1155.300 where: short stacking energy: -468.312 Base-Backbone interact. energy: -1.344 local terms energy: -522.947523 where: bonds (distance) C4'-P energy: -92.911 bonds (distance) P-C4' energy: -125.526 flat angles C4'-P-C4' energy: -113.828 flat angles P-C4'-P energy: -63.235 tors. eta vs tors. theta energy: -127.447 Dist. restrs. and SS energy: 23.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1641.076305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.076305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.917957 (E_RNA) where: Base-Base interactions energy: -1136.056 where: short stacking energy: -472.256 Base-Backbone interact. energy: -3.007 local terms energy: -521.854422 where: bonds (distance) C4'-P energy: -110.710 bonds (distance) P-C4' energy: -92.433 flat angles C4'-P-C4' energy: -114.992 flat angles P-C4'-P energy: -72.060 tors. eta vs tors. theta energy: -131.659 Dist. restrs. and SS energy: 19.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2295.491257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.491257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.080835 (E_RNA) where: Base-Base interactions energy: -1580.050 where: short stacking energy: -679.419 Base-Backbone interact. energy: -2.445 local terms energy: -718.585527 where: bonds (distance) C4'-P energy: -133.055 bonds (distance) P-C4' energy: -128.399 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -93.333 tors. eta vs tors. theta energy: -207.480 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2222.592920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.592920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.227054 (E_RNA) where: Base-Base interactions energy: -1544.662 where: short stacking energy: -693.671 Base-Backbone interact. energy: 1.141 local terms energy: -687.706830 where: bonds (distance) C4'-P energy: -116.832 bonds (distance) P-C4' energy: -137.661 flat angles C4'-P-C4' energy: -147.693 flat angles P-C4'-P energy: -86.983 tors. eta vs tors. theta energy: -198.538 Dist. restrs. and SS energy: 8.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2107.535414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.535414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.027476 (E_RNA) where: Base-Base interactions energy: -1451.455 where: short stacking energy: -618.919 Base-Backbone interact. energy: -3.248 local terms energy: -673.325000 where: bonds (distance) C4'-P energy: -134.910 bonds (distance) P-C4' energy: -129.248 flat angles C4'-P-C4' energy: -143.615 flat angles P-C4'-P energy: -87.819 tors. eta vs tors. theta energy: -177.733 Dist. restrs. and SS energy: 20.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2058.504630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.504630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.457514 (E_RNA) where: Base-Base interactions energy: -1446.948 where: short stacking energy: -627.444 Base-Backbone interact. energy: -1.048 local terms energy: -615.460762 where: bonds (distance) C4'-P energy: -108.098 bonds (distance) P-C4' energy: -113.696 flat angles C4'-P-C4' energy: -130.869 flat angles P-C4'-P energy: -91.795 tors. eta vs tors. theta energy: -171.003 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1997.796494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.796494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.749445 (E_RNA) where: Base-Base interactions energy: -1386.890 where: short stacking energy: -607.568 Base-Backbone interact. energy: 1.284 local terms energy: -622.143695 where: bonds (distance) C4'-P energy: -106.532 bonds (distance) P-C4' energy: -114.228 flat angles C4'-P-C4' energy: -134.757 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -175.717 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1910.402272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.402272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.056870 (E_RNA) where: Base-Base interactions energy: -1343.769 where: short stacking energy: -557.286 Base-Backbone interact. energy: -3.833 local terms energy: -576.454306 where: bonds (distance) C4'-P energy: -121.690 bonds (distance) P-C4' energy: -103.013 flat angles C4'-P-C4' energy: -117.121 flat angles P-C4'-P energy: -66.120 tors. eta vs tors. theta energy: -168.510 Dist. restrs. and SS energy: 13.655 (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: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1834.455615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.455615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.640053 (E_RNA) where: Base-Base interactions energy: -1252.136 where: short stacking energy: -534.257 Base-Backbone interact. energy: 6.675 local terms energy: -601.179137 where: bonds (distance) C4'-P energy: -109.898 bonds (distance) P-C4' energy: -120.280 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -87.589 tors. eta vs tors. theta energy: -157.518 Dist. restrs. and SS energy: 12.184 (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: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1747.708394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.708394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.157768 (E_RNA) where: Base-Base interactions energy: -1225.181 where: short stacking energy: -522.807 Base-Backbone interact. energy: 0.966 local terms energy: -539.942511 where: bonds (distance) C4'-P energy: -105.986 bonds (distance) P-C4' energy: -98.616 flat angles C4'-P-C4' energy: -107.981 flat angles P-C4'-P energy: -87.102 tors. eta vs tors. theta energy: -140.257 Dist. restrs. and SS energy: 16.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1683.997175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.997175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.268830 (E_RNA) where: Base-Base interactions energy: -1202.319 where: short stacking energy: -500.681 Base-Backbone interact. energy: 7.634 local terms energy: -507.584401 where: bonds (distance) C4'-P energy: -86.508 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -104.624 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -134.971 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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1650.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.495481 (E_RNA) where: Base-Base interactions energy: -1187.059 where: short stacking energy: -496.102 Base-Backbone interact. energy: 1.967 local terms energy: -484.403890 where: bonds (distance) C4'-P energy: -101.920 bonds (distance) P-C4' energy: -95.457 flat angles C4'-P-C4' energy: -99.928 flat angles P-C4'-P energy: -67.333 tors. eta vs tors. theta energy: -119.765 Dist. restrs. and SS energy: 18.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2318.883362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.883362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.548009 (E_RNA) where: Base-Base interactions energy: -1604.803 where: short stacking energy: -670.338 Base-Backbone interact. energy: -0.711 local terms energy: -719.033596 where: bonds (distance) C4'-P energy: -136.828 bonds (distance) P-C4' energy: -129.652 flat angles C4'-P-C4' energy: -145.077 flat angles P-C4'-P energy: -98.883 tors. eta vs tors. theta energy: -208.593 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2230.318631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.318631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.788761 (E_RNA) where: Base-Base interactions energy: -1544.637 where: short stacking energy: -688.997 Base-Backbone interact. energy: -1.844 local terms energy: -696.308286 where: bonds (distance) C4'-P energy: -117.826 bonds (distance) P-C4' energy: -129.250 flat angles C4'-P-C4' energy: -149.520 flat angles P-C4'-P energy: -97.836 tors. eta vs tors. theta energy: -201.876 Dist. restrs. and SS energy: 12.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2119.252285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.252285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.032022 (E_RNA) where: Base-Base interactions energy: -1455.112 where: short stacking energy: -658.093 Base-Backbone interact. energy: -1.909 local terms energy: -667.011468 where: bonds (distance) C4'-P energy: -111.194 bonds (distance) P-C4' energy: -118.045 flat angles C4'-P-C4' energy: -143.599 flat angles P-C4'-P energy: -97.710 tors. eta vs tors. theta energy: -196.464 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2093.916331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.916331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.026079 (E_RNA) where: Base-Base interactions energy: -1466.326 where: short stacking energy: -607.991 Base-Backbone interact. energy: 1.145 local terms energy: -634.844912 where: bonds (distance) C4'-P energy: -116.228 bonds (distance) P-C4' energy: -111.448 flat angles C4'-P-C4' energy: -140.267 flat angles P-C4'-P energy: -88.393 tors. eta vs tors. theta energy: -178.509 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1997.145356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.145356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.403358 (E_RNA) where: Base-Base interactions energy: -1368.767 where: short stacking energy: -613.546 Base-Backbone interact. energy: -1.447 local terms energy: -640.188947 where: bonds (distance) C4'-P energy: -108.003 bonds (distance) P-C4' energy: -121.836 flat angles C4'-P-C4' energy: -143.630 flat angles P-C4'-P energy: -81.244 tors. eta vs tors. theta energy: -185.475 Dist. restrs. and SS energy: 13.258 (S_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: 86 Temperature: 1.150000 Total energy: -1894.272086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.272086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.581361 (E_RNA) where: Base-Base interactions energy: -1346.339 where: short stacking energy: -550.763 Base-Backbone interact. energy: -3.638 local terms energy: -556.603663 where: bonds (distance) C4'-P energy: -72.224 bonds (distance) P-C4' energy: -119.438 flat angles C4'-P-C4' energy: -127.700 flat angles P-C4'-P energy: -77.736 tors. eta vs tors. theta energy: -159.506 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1878.650932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.650932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.069487 (E_RNA) where: Base-Base interactions energy: -1301.966 where: short stacking energy: -579.555 Base-Backbone interact. energy: 0.088 local terms energy: -591.191151 where: bonds (distance) C4'-P energy: -109.124 bonds (distance) P-C4' energy: -114.300 flat angles C4'-P-C4' energy: -127.550 flat angles P-C4'-P energy: -61.115 tors. eta vs tors. theta energy: -179.103 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1740.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.637595 (E_RNA) where: Base-Base interactions energy: -1223.628 where: short stacking energy: -516.499 Base-Backbone interact. energy: 1.201 local terms energy: -533.210572 where: bonds (distance) C4'-P energy: -86.385 bonds (distance) P-C4' energy: -106.381 flat angles C4'-P-C4' energy: -120.009 flat angles P-C4'-P energy: -81.682 tors. eta vs tors. theta energy: -138.753 Dist. restrs. and SS energy: 15.419 (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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1696.883492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.883492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.647846 (E_RNA) where: Base-Base interactions energy: -1208.494 where: short stacking energy: -495.285 Base-Backbone interact. energy: -3.115 local terms energy: -497.038709 where: bonds (distance) C4'-P energy: -91.473 bonds (distance) P-C4' energy: -94.683 flat angles C4'-P-C4' energy: -106.222 flat angles P-C4'-P energy: -66.890 tors. eta vs tors. theta energy: -137.770 Dist. restrs. and SS energy: 11.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1633.720803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.720803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.149985 (E_RNA) where: Base-Base interactions energy: -1170.520 where: short stacking energy: -470.480 Base-Backbone interact. energy: 1.190 local terms energy: -480.819486 where: bonds (distance) C4'-P energy: -93.016 bonds (distance) P-C4' energy: -104.298 flat angles C4'-P-C4' energy: -97.888 flat angles P-C4'-P energy: -60.269 tors. eta vs tors. theta energy: -125.349 Dist. restrs. and SS energy: 16.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2305.616904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.616904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.197728 (E_RNA) where: Base-Base interactions energy: -1587.551 where: short stacking energy: -682.203 Base-Backbone interact. energy: -1.582 local terms energy: -722.065040 where: bonds (distance) C4'-P energy: -128.361 bonds (distance) P-C4' energy: -124.369 flat angles C4'-P-C4' energy: -152.130 flat angles P-C4'-P energy: -102.444 tors. eta vs tors. theta energy: -214.761 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: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2254.514729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.514729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.370492 (E_RNA) where: Base-Base interactions energy: -1590.944 where: short stacking energy: -700.270 Base-Backbone interact. energy: -1.876 local terms energy: -668.550324 where: bonds (distance) C4'-P energy: -117.080 bonds (distance) P-C4' energy: -130.610 flat angles C4'-P-C4' energy: -139.692 flat angles P-C4'-P energy: -79.208 tors. eta vs tors. theta energy: -201.960 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2187.067654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.067654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.200193 (E_RNA) where: Base-Base interactions energy: -1502.245 where: short stacking energy: -671.648 Base-Backbone interact. energy: -2.866 local terms energy: -689.089745 where: bonds (distance) C4'-P energy: -124.173 bonds (distance) P-C4' energy: -122.842 flat angles C4'-P-C4' energy: -149.860 flat angles P-C4'-P energy: -98.814 tors. eta vs tors. theta energy: -193.400 Dist. restrs. and SS energy: 7.133 (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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2100.789142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.789142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.382408 (E_RNA) where: Base-Base interactions energy: -1459.120 where: short stacking energy: -619.853 Base-Backbone interact. energy: -1.543 local terms energy: -647.718945 where: bonds (distance) C4'-P energy: -122.736 bonds (distance) P-C4' energy: -120.529 flat angles C4'-P-C4' energy: -133.389 flat angles P-C4'-P energy: -87.297 tors. eta vs tors. theta energy: -183.768 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: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1984.180722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.180722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.697905 (E_RNA) where: Base-Base interactions energy: -1393.373 where: short stacking energy: -596.056 Base-Backbone interact. energy: 1.419 local terms energy: -603.743601 where: bonds (distance) C4'-P energy: -104.351 bonds (distance) P-C4' energy: -107.476 flat angles C4'-P-C4' energy: -137.452 flat angles P-C4'-P energy: -76.197 tors. eta vs tors. theta energy: -178.267 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1862.583183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.583183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.298222 (E_RNA) where: Base-Base interactions energy: -1313.561 where: short stacking energy: -528.941 Base-Backbone interact. energy: -0.555 local terms energy: -566.182216 where: bonds (distance) C4'-P energy: -85.493 bonds (distance) P-C4' energy: -120.950 flat angles C4'-P-C4' energy: -130.891 flat angles P-C4'-P energy: -78.105 tors. eta vs tors. theta energy: -150.742 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1848.062394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.062394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.460354 (E_RNA) where: Base-Base interactions energy: -1280.093 where: short stacking energy: -568.985 Base-Backbone interact. energy: -2.201 local terms energy: -583.165933 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -112.148 flat angles C4'-P-C4' energy: -126.967 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -153.321 Dist. restrs. and SS energy: 17.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1773.735280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.735280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.955295 (E_RNA) where: Base-Base interactions energy: -1259.638 where: short stacking energy: -532.295 Base-Backbone interact. energy: -2.179 local terms energy: -526.138435 where: bonds (distance) C4'-P energy: -91.617 bonds (distance) P-C4' energy: -86.479 flat angles C4'-P-C4' energy: -108.818 flat angles P-C4'-P energy: -68.027 tors. eta vs tors. theta energy: -171.198 Dist. restrs. and SS energy: 14.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1676.948509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.948509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.535895 (E_RNA) where: Base-Base interactions energy: -1161.228 where: short stacking energy: -502.081 Base-Backbone interact. energy: -1.063 local terms energy: -541.244471 where: bonds (distance) C4'-P energy: -114.437 bonds (distance) P-C4' energy: -93.194 flat angles C4'-P-C4' energy: -132.118 flat angles P-C4'-P energy: -77.290 tors. eta vs tors. theta energy: -124.205 Dist. restrs. and SS energy: 26.587 (S_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: 87 Temperature: 1.350000 Total energy: -1601.174931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.829400 (E_RNA) where: Base-Base interactions energy: -1103.418 where: short stacking energy: -443.151 Base-Backbone interact. energy: 3.740 local terms energy: -511.151760 where: bonds (distance) C4'-P energy: -105.019 bonds (distance) P-C4' energy: -117.241 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -68.845 tors. eta vs tors. theta energy: -113.770 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: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2317.676138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.676138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.364124 (E_RNA) where: Base-Base interactions energy: -1614.132 where: short stacking energy: -702.560 Base-Backbone interact. energy: -1.077 local terms energy: -708.155590 where: bonds (distance) C4'-P energy: -121.851 bonds (distance) P-C4' energy: -132.258 flat angles C4'-P-C4' energy: -141.887 flat angles P-C4'-P energy: -107.860 tors. eta vs tors. theta energy: -204.300 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: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2231.910597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.910597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.957560 (E_RNA) where: Base-Base interactions energy: -1545.151 where: short stacking energy: -689.234 Base-Backbone interact. energy: -3.183 local terms energy: -691.624197 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -123.834 flat angles C4'-P-C4' energy: -144.384 flat angles P-C4'-P energy: -83.326 tors. eta vs tors. theta energy: -208.166 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2170.089980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.089980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.317918 (E_RNA) where: Base-Base interactions energy: -1508.972 where: short stacking energy: -638.378 Base-Backbone interact. energy: -3.211 local terms energy: -664.134862 where: bonds (distance) C4'-P energy: -112.451 bonds (distance) P-C4' energy: -120.171 flat angles C4'-P-C4' energy: -150.744 flat angles P-C4'-P energy: -95.972 tors. eta vs tors. theta energy: -184.797 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2103.677058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.677058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.813113 (E_RNA) where: Base-Base interactions energy: -1470.801 where: short stacking energy: -605.158 Base-Backbone interact. energy: -1.395 local terms energy: -636.617617 where: bonds (distance) C4'-P energy: -109.693 bonds (distance) P-C4' energy: -129.247 flat angles C4'-P-C4' energy: -127.463 flat angles P-C4'-P energy: -87.963 tors. eta vs tors. theta energy: -182.252 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2012.334224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.725045 (E_RNA) where: Base-Base interactions energy: -1392.323 where: short stacking energy: -589.628 Base-Backbone interact. energy: -0.676 local terms energy: -632.725716 where: bonds (distance) C4'-P energy: -113.885 bonds (distance) P-C4' energy: -115.077 flat angles C4'-P-C4' energy: -140.568 flat angles P-C4'-P energy: -90.009 tors. eta vs tors. theta energy: -173.186 Dist. restrs. and SS energy: 13.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1863.718003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.718003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.074051 (E_RNA) where: Base-Base interactions energy: -1278.510 where: short stacking energy: -535.501 Base-Backbone interact. energy: -1.328 local terms energy: -594.236678 where: bonds (distance) C4'-P energy: -109.094 bonds (distance) P-C4' energy: -118.214 flat angles C4'-P-C4' energy: -126.111 flat angles P-C4'-P energy: -81.441 tors. eta vs tors. theta energy: -159.376 Dist. restrs. and SS energy: 10.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1804.416060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.416060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.711921 (E_RNA) where: Base-Base interactions energy: -1221.859 where: short stacking energy: -517.277 Base-Backbone interact. energy: -1.480 local terms energy: -602.372028 where: bonds (distance) C4'-P energy: -115.676 bonds (distance) P-C4' energy: -113.874 flat angles C4'-P-C4' energy: -131.709 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -152.891 Dist. restrs. and SS energy: 21.296 (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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1796.205286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.205286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.140811 (E_RNA) where: Base-Base interactions energy: -1258.415 where: short stacking energy: -536.353 Base-Backbone interact. energy: -2.179 local terms energy: -550.546655 where: bonds (distance) C4'-P energy: -102.036 bonds (distance) P-C4' energy: -106.600 flat angles C4'-P-C4' energy: -107.714 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -158.143 Dist. restrs. and SS energy: 14.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1662.127484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.127484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.944083 (E_RNA) where: Base-Base interactions energy: -1148.289 where: short stacking energy: -492.730 Base-Backbone interact. energy: -0.743 local terms energy: -531.912037 where: bonds (distance) C4'-P energy: -110.862 bonds (distance) P-C4' energy: -111.149 flat angles C4'-P-C4' energy: -115.412 flat angles P-C4'-P energy: -58.978 tors. eta vs tors. theta energy: -135.512 Dist. restrs. and SS energy: 18.817 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1598.786786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.786786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.611403 (E_RNA) where: Base-Base interactions energy: -1112.779 where: short stacking energy: -457.906 Base-Backbone interact. energy: -3.950 local terms energy: -500.882053 where: bonds (distance) C4'-P energy: -113.641 bonds (distance) P-C4' energy: -91.655 flat angles C4'-P-C4' energy: -112.122 flat angles P-C4'-P energy: -60.379 tors. eta vs tors. theta energy: -123.084 Dist. restrs. and SS energy: 18.825 (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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2307.738043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.738043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.005570 (E_RNA) where: Base-Base interactions energy: -1620.279 where: short stacking energy: -708.443 Base-Backbone interact. energy: 0.118 local terms energy: -695.844769 where: bonds (distance) C4'-P energy: -117.103 bonds (distance) P-C4' energy: -127.946 flat angles C4'-P-C4' energy: -143.207 flat angles P-C4'-P energy: -102.906 tors. eta vs tors. theta energy: -204.684 Dist. restrs. and SS energy: 8.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2206.644018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.644018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.629011 (E_RNA) where: Base-Base interactions energy: -1547.400 where: short stacking energy: -661.977 Base-Backbone interact. energy: 1.919 local terms energy: -671.147369 where: bonds (distance) C4'-P energy: -121.130 bonds (distance) P-C4' energy: -122.855 flat angles C4'-P-C4' energy: -132.102 flat angles P-C4'-P energy: -90.891 tors. eta vs tors. theta energy: -204.170 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2171.994522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.994522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.197862 (E_RNA) where: Base-Base interactions energy: -1508.848 where: short stacking energy: -657.833 Base-Backbone interact. energy: -3.541 local terms energy: -671.808449 where: bonds (distance) C4'-P energy: -114.678 bonds (distance) P-C4' energy: -117.179 flat angles C4'-P-C4' energy: -143.888 flat angles P-C4'-P energy: -86.056 tors. eta vs tors. theta energy: -210.008 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2140.903526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.903526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.321529 (E_RNA) where: Base-Base interactions energy: -1476.144 where: short stacking energy: -624.983 Base-Backbone interact. energy: -3.683 local terms energy: -666.494315 where: bonds (distance) C4'-P energy: -120.390 bonds (distance) P-C4' energy: -126.683 flat angles C4'-P-C4' energy: -138.050 flat angles P-C4'-P energy: -95.231 tors. eta vs tors. theta energy: -186.140 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2050.231066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.231066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.045106 (E_RNA) where: Base-Base interactions energy: -1423.092 where: short stacking energy: -625.979 Base-Backbone interact. energy: -0.727 local terms energy: -641.226802 where: bonds (distance) C4'-P energy: -109.037 bonds (distance) P-C4' energy: -109.896 flat angles C4'-P-C4' energy: -135.380 flat angles P-C4'-P energy: -94.180 tors. eta vs tors. theta energy: -192.735 Dist. restrs. and SS energy: 14.814 (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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1908.529069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.529069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.212439 (E_RNA) where: Base-Base interactions energy: -1368.263 where: short stacking energy: -570.350 Base-Backbone interact. energy: 2.582 local terms energy: -559.531726 where: bonds (distance) C4'-P energy: -112.157 bonds (distance) P-C4' energy: -84.726 flat angles C4'-P-C4' energy: -123.881 flat angles P-C4'-P energy: -78.564 tors. eta vs tors. theta energy: -160.203 Dist. restrs. and SS energy: 16.683 (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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1829.397999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.397999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.424766 (E_RNA) where: Base-Base interactions energy: -1274.357 where: short stacking energy: -570.985 Base-Backbone interact. energy: 3.600 local terms energy: -581.668143 where: bonds (distance) C4'-P energy: -103.504 bonds (distance) P-C4' energy: -110.130 flat angles C4'-P-C4' energy: -134.134 flat angles P-C4'-P energy: -77.303 tors. eta vs tors. theta energy: -156.597 Dist. restrs. and SS energy: 23.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1782.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.516302 (E_RNA) where: Base-Base interactions energy: -1239.625 where: short stacking energy: -542.068 Base-Backbone interact. energy: 0.062 local terms energy: -561.953410 where: bonds (distance) C4'-P energy: -122.217 bonds (distance) P-C4' energy: -108.675 flat angles C4'-P-C4' energy: -121.740 flat angles P-C4'-P energy: -61.012 tors. eta vs tors. theta energy: -148.309 Dist. restrs. and SS energy: 19.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1644.209408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.209408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.542509 (E_RNA) where: Base-Base interactions energy: -1146.976 where: short stacking energy: -473.019 Base-Backbone interact. energy: -0.768 local terms energy: -512.797842 where: bonds (distance) C4'-P energy: -103.606 bonds (distance) P-C4' energy: -110.076 flat angles C4'-P-C4' energy: -99.360 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -131.678 Dist. restrs. and SS energy: 16.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1648.170676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.170676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.782582 (E_RNA) where: Base-Base interactions energy: -1156.808 where: short stacking energy: -487.306 Base-Backbone interact. energy: -1.113 local terms energy: -502.861613 where: bonds (distance) C4'-P energy: -104.514 bonds (distance) P-C4' energy: -92.567 flat angles C4'-P-C4' energy: -118.186 flat angles P-C4'-P energy: -62.169 tors. eta vs tors. theta energy: -125.425 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2324.103589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.103589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.411002 (E_RNA) where: Base-Base interactions energy: -1628.702 where: short stacking energy: -692.657 Base-Backbone interact. energy: -0.911 local terms energy: -703.798292 where: bonds (distance) C4'-P energy: -125.726 bonds (distance) P-C4' energy: -130.298 flat angles C4'-P-C4' energy: -148.004 flat angles P-C4'-P energy: -98.449 tors. eta vs tors. theta energy: -201.321 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2216.853713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.853713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.010010 (E_RNA) where: Base-Base interactions energy: -1560.976 where: short stacking energy: -653.584 Base-Backbone interact. energy: -1.942 local terms energy: -668.091959 where: bonds (distance) C4'-P energy: -124.345 bonds (distance) P-C4' energy: -127.334 flat angles C4'-P-C4' energy: -141.476 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -189.749 Dist. restrs. and SS energy: 14.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2160.550510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.550510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.244742 (E_RNA) where: Base-Base interactions energy: -1509.481 where: short stacking energy: -638.638 Base-Backbone interact. energy: -2.609 local terms energy: -656.154641 where: bonds (distance) C4'-P energy: -113.492 bonds (distance) P-C4' energy: -130.290 flat angles C4'-P-C4' energy: -134.137 flat angles P-C4'-P energy: -79.316 tors. eta vs tors. theta energy: -198.920 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2133.633312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.633312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.537502 (E_RNA) where: Base-Base interactions energy: -1471.660 where: short stacking energy: -658.919 Base-Backbone interact. energy: 4.593 local terms energy: -677.469989 where: bonds (distance) C4'-P energy: -111.846 bonds (distance) P-C4' energy: -129.225 flat angles C4'-P-C4' energy: -142.681 flat angles P-C4'-P energy: -88.129 tors. eta vs tors. theta energy: -205.589 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2008.284593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.284593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.351037 (E_RNA) where: Base-Base interactions energy: -1413.343 where: short stacking energy: -589.709 Base-Backbone interact. energy: 2.460 local terms energy: -606.468112 where: bonds (distance) C4'-P energy: -106.040 bonds (distance) P-C4' energy: -122.520 flat angles C4'-P-C4' energy: -126.748 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -172.739 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1884.490824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.490824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.730720 (E_RNA) where: Base-Base interactions energy: -1318.496 where: short stacking energy: -548.097 Base-Backbone interact. energy: 0.584 local terms energy: -577.817866 where: bonds (distance) C4'-P energy: -97.964 bonds (distance) P-C4' energy: -121.458 flat angles C4'-P-C4' energy: -127.395 flat angles P-C4'-P energy: -72.062 tors. eta vs tors. theta energy: -158.939 Dist. restrs. and SS energy: 11.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1831.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.269061 (E_RNA) where: Base-Base interactions energy: -1278.743 where: short stacking energy: -543.899 Base-Backbone interact. energy: 5.025 local terms energy: -573.551104 where: bonds (distance) C4'-P energy: -105.374 bonds (distance) P-C4' energy: -111.818 flat angles C4'-P-C4' energy: -132.923 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -153.514 Dist. restrs. and SS energy: 15.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1750.948172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.948172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.840785 (E_RNA) where: Base-Base interactions energy: -1217.422 where: short stacking energy: -526.037 Base-Backbone interact. energy: 0.398 local terms energy: -547.817314 where: bonds (distance) C4'-P energy: -114.947 bonds (distance) P-C4' energy: -93.825 flat angles C4'-P-C4' energy: -123.380 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -144.314 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1695.154269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.154269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.971897 (E_RNA) where: Base-Base interactions energy: -1197.889 where: short stacking energy: -480.536 Base-Backbone interact. energy: 0.963 local terms energy: -514.045855 where: bonds (distance) C4'-P energy: -82.323 bonds (distance) P-C4' energy: -120.687 flat angles C4'-P-C4' energy: -96.873 flat angles P-C4'-P energy: -81.840 tors. eta vs tors. theta energy: -132.323 Dist. restrs. and SS energy: 15.818 (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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1560.491572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.491572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.721351 (E_RNA) where: Base-Base interactions energy: -1085.055 where: short stacking energy: -461.435 Base-Backbone interact. energy: -1.070 local terms energy: -490.595712 where: bonds (distance) C4'-P energy: -90.232 bonds (distance) P-C4' energy: -111.646 flat angles C4'-P-C4' energy: -101.676 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -119.892 Dist. restrs. and SS energy: 16.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2298.527548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.527548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.228847 (E_RNA) where: Base-Base interactions energy: -1590.218 where: short stacking energy: -688.286 Base-Backbone interact. energy: -1.849 local terms energy: -715.161918 where: bonds (distance) C4'-P energy: -129.800 bonds (distance) P-C4' energy: -141.589 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -102.792 tors. eta vs tors. theta energy: -196.903 Dist. restrs. and SS energy: 8.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2256.031684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.031684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.899970 (E_RNA) where: Base-Base interactions energy: -1583.371 where: short stacking energy: -680.176 Base-Backbone interact. energy: -0.846 local terms energy: -685.683385 where: bonds (distance) C4'-P energy: -122.326 bonds (distance) P-C4' energy: -130.794 flat angles C4'-P-C4' energy: -146.695 flat angles P-C4'-P energy: -86.703 tors. eta vs tors. theta energy: -199.166 Dist. restrs. and SS energy: 13.868 (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: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2138.789724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.789724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.650109 (E_RNA) where: Base-Base interactions energy: -1483.695 where: short stacking energy: -618.467 Base-Backbone interact. energy: -2.003 local terms energy: -660.952334 where: bonds (distance) C4'-P energy: -116.881 bonds (distance) P-C4' energy: -126.508 flat angles C4'-P-C4' energy: -147.694 flat angles P-C4'-P energy: -91.261 tors. eta vs tors. theta energy: -178.608 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2109.335305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.335305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.687364 (E_RNA) where: Base-Base interactions energy: -1475.529 where: short stacking energy: -642.633 Base-Backbone interact. energy: -2.331 local terms energy: -637.826836 where: bonds (distance) C4'-P energy: -127.878 bonds (distance) P-C4' energy: -110.899 flat angles C4'-P-C4' energy: -129.058 flat angles P-C4'-P energy: -84.250 tors. eta vs tors. theta energy: -185.742 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2098.759217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.759217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.541809 (E_RNA) where: Base-Base interactions energy: -1448.803 where: short stacking energy: -620.000 Base-Backbone interact. energy: -0.625 local terms energy: -659.113952 where: bonds (distance) C4'-P energy: -113.547 bonds (distance) P-C4' energy: -116.246 flat angles C4'-P-C4' energy: -145.451 flat angles P-C4'-P energy: -94.168 tors. eta vs tors. theta energy: -189.701 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1916.460907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.460907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.379035 (E_RNA) where: Base-Base interactions energy: -1316.202 where: short stacking energy: -562.216 Base-Backbone interact. energy: -2.101 local terms energy: -608.075731 where: bonds (distance) C4'-P energy: -96.491 bonds (distance) P-C4' energy: -113.942 flat angles C4'-P-C4' energy: -133.391 flat angles P-C4'-P energy: -93.079 tors. eta vs tors. theta energy: -171.174 Dist. restrs. and SS energy: 9.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1811.895265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.895265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.113873 (E_RNA) where: Base-Base interactions energy: -1277.198 where: short stacking energy: -546.584 Base-Backbone interact. energy: -0.589 local terms energy: -550.326704 where: bonds (distance) C4'-P energy: -111.637 bonds (distance) P-C4' energy: -94.270 flat angles C4'-P-C4' energy: -130.050 flat angles P-C4'-P energy: -72.450 tors. eta vs tors. theta energy: -141.919 Dist. restrs. and SS energy: 16.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1723.700357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.700357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.710809 (E_RNA) where: Base-Base interactions energy: -1210.888 where: short stacking energy: -512.377 Base-Backbone interact. energy: -1.302 local terms energy: -519.520731 where: bonds (distance) C4'-P energy: -90.279 bonds (distance) P-C4' energy: -104.874 flat angles C4'-P-C4' energy: -109.833 flat angles P-C4'-P energy: -68.498 tors. eta vs tors. theta energy: -146.037 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: 9, replica: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1719.371315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.872323 (E_RNA) where: Base-Base interactions energy: -1209.932 where: short stacking energy: -515.649 Base-Backbone interact. energy: 4.436 local terms energy: -532.375840 where: bonds (distance) C4'-P energy: -92.485 bonds (distance) P-C4' energy: -106.670 flat angles C4'-P-C4' energy: -125.167 flat angles P-C4'-P energy: -66.778 tors. eta vs tors. theta energy: -141.276 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: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1621.834859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.834859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.054192 (E_RNA) where: Base-Base interactions energy: -1164.997 where: short stacking energy: -473.655 Base-Backbone interact. energy: 0.727 local terms energy: -468.784197 where: bonds (distance) C4'-P energy: -90.741 bonds (distance) P-C4' energy: -99.340 flat angles C4'-P-C4' energy: -96.696 flat angles P-C4'-P energy: -53.788 tors. eta vs tors. theta energy: -128.219 Dist. restrs. and SS energy: 11.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2286.011296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.011296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.915402 (E_RNA) where: Base-Base interactions energy: -1603.918 where: short stacking energy: -692.024 Base-Backbone interact. energy: 1.454 local terms energy: -695.451629 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -120.855 flat angles C4'-P-C4' energy: -156.994 flat angles P-C4'-P energy: -89.289 tors. eta vs tors. theta energy: -209.050 Dist. restrs. and SS energy: 11.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2258.262796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.262796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.429694 (E_RNA) where: Base-Base interactions energy: -1575.826 where: short stacking energy: -665.689 Base-Backbone interact. energy: -2.960 local terms energy: -684.644287 where: bonds (distance) C4'-P energy: -126.448 bonds (distance) P-C4' energy: -130.569 flat angles C4'-P-C4' energy: -143.870 flat angles P-C4'-P energy: -83.147 tors. eta vs tors. theta energy: -200.610 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: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2114.878750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.878750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.139340 (E_RNA) where: Base-Base interactions energy: -1481.434 where: short stacking energy: -614.634 Base-Backbone interact. energy: 1.780 local terms energy: -642.485156 where: bonds (distance) C4'-P energy: -127.633 bonds (distance) P-C4' energy: -106.878 flat angles C4'-P-C4' energy: -141.022 flat angles P-C4'-P energy: -91.475 tors. eta vs tors. theta energy: -175.478 Dist. restrs. and SS energy: 7.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2097.205928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.205928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.647400 (E_RNA) where: Base-Base interactions energy: -1458.271 where: short stacking energy: -639.077 Base-Backbone interact. energy: -1.012 local terms energy: -648.364743 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -105.392 flat angles C4'-P-C4' energy: -139.750 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -187.735 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1956.516595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.516595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.626953 (E_RNA) where: Base-Base interactions energy: -1383.475 where: short stacking energy: -595.260 Base-Backbone interact. energy: 1.720 local terms energy: -580.871436 where: bonds (distance) C4'-P energy: -100.614 bonds (distance) P-C4' energy: -100.994 flat angles C4'-P-C4' energy: -134.329 flat angles P-C4'-P energy: -67.180 tors. eta vs tors. theta energy: -177.754 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: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1911.925539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.925539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.595654 (E_RNA) where: Base-Base interactions energy: -1339.307 where: short stacking energy: -549.384 Base-Backbone interact. energy: 3.822 local terms energy: -585.110205 where: bonds (distance) C4'-P energy: -103.348 bonds (distance) P-C4' energy: -112.935 flat angles C4'-P-C4' energy: -130.160 flat angles P-C4'-P energy: -81.952 tors. eta vs tors. theta energy: -156.715 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: 7, replica: 2 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1786.519404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.519404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.686750 (E_RNA) where: Base-Base interactions energy: -1227.302 where: short stacking energy: -536.550 Base-Backbone interact. energy: -1.348 local terms energy: -575.037592 where: bonds (distance) C4'-P energy: -111.282 bonds (distance) P-C4' energy: -100.635 flat angles C4'-P-C4' energy: -112.591 flat angles P-C4'-P energy: -89.430 tors. eta vs tors. theta energy: -161.100 Dist. restrs. and SS energy: 17.167 (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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1777.415886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.415886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.549093 (E_RNA) where: Base-Base interactions energy: -1246.579 where: short stacking energy: -485.745 Base-Backbone interact. energy: 3.842 local terms energy: -541.812071 where: bonds (distance) C4'-P energy: -105.692 bonds (distance) P-C4' energy: -117.943 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -137.358 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1659.354481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.354481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.586858 (E_RNA) where: Base-Base interactions energy: -1144.220 where: short stacking energy: -482.167 Base-Backbone interact. energy: 0.513 local terms energy: -531.880192 where: bonds (distance) C4'-P energy: -96.796 bonds (distance) P-C4' energy: -116.034 flat angles C4'-P-C4' energy: -117.192 flat angles P-C4'-P energy: -74.209 tors. eta vs tors. theta energy: -127.650 Dist. restrs. and SS energy: 16.232 (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: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1626.811384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.811384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.283841 (E_RNA) where: Base-Base interactions energy: -1143.593 where: short stacking energy: -491.173 Base-Backbone interact. energy: 4.594 local terms energy: -511.285658 where: bonds (distance) C4'-P energy: -105.503 bonds (distance) P-C4' energy: -88.000 flat angles C4'-P-C4' energy: -116.168 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -127.460 Dist. restrs. and SS energy: 23.472 (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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2302.059724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.059724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.745198 (E_RNA) where: Base-Base interactions energy: -1608.032 where: short stacking energy: -711.629 Base-Backbone interact. energy: 0.553 local terms energy: -705.266288 where: bonds (distance) C4'-P energy: -125.181 bonds (distance) P-C4' energy: -127.854 flat angles C4'-P-C4' energy: -150.056 flat angles P-C4'-P energy: -96.917 tors. eta vs tors. theta energy: -205.259 Dist. restrs. and SS energy: 10.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2278.244146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.244146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.584990 (E_RNA) where: Base-Base interactions energy: -1597.692 where: short stacking energy: -676.714 Base-Backbone interact. energy: -0.996 local terms energy: -688.896518 where: bonds (distance) C4'-P energy: -116.099 bonds (distance) P-C4' energy: -128.776 flat angles C4'-P-C4' energy: -137.617 flat angles P-C4'-P energy: -103.039 tors. eta vs tors. theta energy: -203.365 Dist. restrs. and SS energy: 9.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2115.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.163390 (E_RNA) where: Base-Base interactions energy: -1477.793 where: short stacking energy: -620.445 Base-Backbone interact. energy: -4.122 local terms energy: -641.248808 where: bonds (distance) C4'-P energy: -116.641 bonds (distance) P-C4' energy: -122.148 flat angles C4'-P-C4' energy: -126.501 flat angles P-C4'-P energy: -98.297 tors. eta vs tors. theta energy: -177.661 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: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2076.810267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.810267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.677292 (E_RNA) where: Base-Base interactions energy: -1437.383 where: short stacking energy: -594.386 Base-Backbone interact. energy: 0.547 local terms energy: -646.842033 where: bonds (distance) C4'-P energy: -121.830 bonds (distance) P-C4' energy: -125.718 flat angles C4'-P-C4' energy: -130.964 flat angles P-C4'-P energy: -83.866 tors. eta vs tors. theta energy: -184.465 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1975.338499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.338499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.927448 (E_RNA) where: Base-Base interactions energy: -1365.142 where: short stacking energy: -573.840 Base-Backbone interact. energy: 7.800 local terms energy: -621.585953 where: bonds (distance) C4'-P energy: -117.660 bonds (distance) P-C4' energy: -120.052 flat angles C4'-P-C4' energy: -131.722 flat angles P-C4'-P energy: -86.143 tors. eta vs tors. theta energy: -166.009 Dist. restrs. and SS energy: 3.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1944.715932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.715932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.456091 (E_RNA) where: Base-Base interactions energy: -1370.020 where: short stacking energy: -596.618 Base-Backbone interact. energy: -4.159 local terms energy: -575.277242 where: bonds (distance) C4'-P energy: -105.637 bonds (distance) P-C4' energy: -102.251 flat angles C4'-P-C4' energy: -126.663 flat angles P-C4'-P energy: -82.554 tors. eta vs tors. theta energy: -158.172 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1833.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.054822 (E_RNA) where: Base-Base interactions energy: -1289.386 where: short stacking energy: -565.633 Base-Backbone interact. energy: -1.443 local terms energy: -558.226126 where: bonds (distance) C4'-P energy: -84.727 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -131.417 flat angles P-C4'-P energy: -73.501 tors. eta vs tors. theta energy: -152.804 Dist. restrs. and SS energy: 15.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1712.864158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.864158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.894440 (E_RNA) where: Base-Base interactions energy: -1200.050 where: short stacking energy: -494.778 Base-Backbone interact. energy: 4.195 local terms energy: -525.040021 where: bonds (distance) C4'-P energy: -97.695 bonds (distance) P-C4' energy: -95.564 flat angles C4'-P-C4' energy: -127.333 flat angles P-C4'-P energy: -66.335 tors. eta vs tors. theta energy: -138.113 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1683.948845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.948845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.923583 (E_RNA) where: Base-Base interactions energy: -1179.518 where: short stacking energy: -490.746 Base-Backbone interact. energy: 3.860 local terms energy: -526.265091 where: bonds (distance) C4'-P energy: -92.364 bonds (distance) P-C4' energy: -117.278 flat angles C4'-P-C4' energy: -101.325 flat angles P-C4'-P energy: -84.656 tors. eta vs tors. theta energy: -130.642 Dist. restrs. and SS energy: 17.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1582.886077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.886077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.395360 (E_RNA) where: Base-Base interactions energy: -1108.117 where: short stacking energy: -465.216 Base-Backbone interact. energy: -3.271 local terms energy: -489.008127 where: bonds (distance) C4'-P energy: -87.554 bonds (distance) P-C4' energy: -98.040 flat angles C4'-P-C4' energy: -113.255 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -132.263 Dist. restrs. and SS energy: 17.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2312.029380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.029380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.700813 (E_RNA) where: Base-Base interactions energy: -1615.673 where: short stacking energy: -717.587 Base-Backbone interact. energy: -1.506 local terms energy: -706.521631 where: bonds (distance) C4'-P energy: -123.302 bonds (distance) P-C4' energy: -119.692 flat angles C4'-P-C4' energy: -157.689 flat angles P-C4'-P energy: -99.550 tors. eta vs tors. theta energy: -206.289 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2236.604716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.604716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.832188 (E_RNA) where: Base-Base interactions energy: -1553.839 where: short stacking energy: -674.594 Base-Backbone interact. energy: -1.451 local terms energy: -689.541970 where: bonds (distance) C4'-P energy: -120.308 bonds (distance) P-C4' energy: -114.239 flat angles C4'-P-C4' energy: -143.824 flat angles P-C4'-P energy: -96.911 tors. eta vs tors. theta energy: -214.261 Dist. restrs. and SS energy: 8.227 (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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2132.882349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.882349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.790530 (E_RNA) where: Base-Base interactions energy: -1478.008 where: short stacking energy: -639.320 Base-Backbone interact. energy: -0.512 local terms energy: -662.270644 where: bonds (distance) C4'-P energy: -119.982 bonds (distance) P-C4' energy: -124.220 flat angles C4'-P-C4' energy: -143.759 flat angles P-C4'-P energy: -92.999 tors. eta vs tors. theta energy: -181.310 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2093.246975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.246975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.115628 (E_RNA) where: Base-Base interactions energy: -1500.893 where: short stacking energy: -616.030 Base-Backbone interact. energy: 6.419 local terms energy: -606.642051 where: bonds (distance) C4'-P energy: -117.309 bonds (distance) P-C4' energy: -94.624 flat angles C4'-P-C4' energy: -122.523 flat angles P-C4'-P energy: -86.930 tors. eta vs tors. theta energy: -185.256 Dist. restrs. and SS energy: 7.869 (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: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1978.908171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.908171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.757607 (E_RNA) where: Base-Base interactions energy: -1380.194 where: short stacking energy: -594.840 Base-Backbone interact. energy: -0.701 local terms energy: -604.862263 where: bonds (distance) C4'-P energy: -111.029 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -138.297 flat angles P-C4'-P energy: -80.313 tors. eta vs tors. theta energy: -169.588 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: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1950.170952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.170952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.153810 (E_RNA) where: Base-Base interactions energy: -1365.434 where: short stacking energy: -580.463 Base-Backbone interact. energy: 0.623 local terms energy: -590.343130 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -103.806 flat angles C4'-P-C4' energy: -130.115 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -164.778 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1815.385626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.385626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.626825 (E_RNA) where: Base-Base interactions energy: -1284.786 where: short stacking energy: -531.442 Base-Backbone interact. energy: -3.314 local terms energy: -537.527135 where: bonds (distance) C4'-P energy: -105.415 bonds (distance) P-C4' energy: -98.481 flat angles C4'-P-C4' energy: -111.540 flat angles P-C4'-P energy: -65.794 tors. eta vs tors. theta energy: -156.297 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1795.065386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.065386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.724944 (E_RNA) where: Base-Base interactions energy: -1260.237 where: short stacking energy: -529.307 Base-Backbone interact. energy: -3.930 local terms energy: -542.557574 where: bonds (distance) C4'-P energy: -101.400 bonds (distance) P-C4' energy: -111.321 flat angles C4'-P-C4' energy: -131.774 flat angles P-C4'-P energy: -66.555 tors. eta vs tors. theta energy: -131.507 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1701.306342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.306342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.305527 (E_RNA) where: Base-Base interactions energy: -1205.614 where: short stacking energy: -515.506 Base-Backbone interact. energy: 4.762 local terms energy: -513.453539 where: bonds (distance) C4'-P energy: -94.474 bonds (distance) P-C4' energy: -103.689 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -59.925 tors. eta vs tors. theta energy: -140.926 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1579.027853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.027853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.073025 (E_RNA) where: Base-Base interactions energy: -1087.440 where: short stacking energy: -441.717 Base-Backbone interact. energy: 1.950 local terms energy: -516.582924 where: bonds (distance) C4'-P energy: -119.428 bonds (distance) P-C4' energy: -107.578 flat angles C4'-P-C4' energy: -120.307 flat angles P-C4'-P energy: -67.842 tors. eta vs tors. theta energy: -101.427 Dist. restrs. and SS energy: 23.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2331.884757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.884757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.790638 (E_RNA) where: Base-Base interactions energy: -1630.427 where: short stacking energy: -710.355 Base-Backbone interact. energy: -2.561 local terms energy: -707.802568 where: bonds (distance) C4'-P energy: -120.823 bonds (distance) P-C4' energy: -135.797 flat angles C4'-P-C4' energy: -150.303 flat angles P-C4'-P energy: -91.500 tors. eta vs tors. theta energy: -209.379 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: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2237.296397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.296397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.059441 (E_RNA) where: Base-Base interactions energy: -1540.405 where: short stacking energy: -663.358 Base-Backbone interact. energy: -1.183 local terms energy: -703.471548 where: bonds (distance) C4'-P energy: -129.789 bonds (distance) P-C4' energy: -129.086 flat angles C4'-P-C4' energy: -144.692 flat angles P-C4'-P energy: -95.936 tors. eta vs tors. theta energy: -203.968 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2136.710643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.710643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.684082 (E_RNA) where: Base-Base interactions energy: -1464.793 where: short stacking energy: -645.812 Base-Backbone interact. energy: -1.603 local terms energy: -681.287654 where: bonds (distance) C4'-P energy: -117.091 bonds (distance) P-C4' energy: -130.554 flat angles C4'-P-C4' energy: -144.154 flat angles P-C4'-P energy: -96.725 tors. eta vs tors. theta energy: -192.764 Dist. restrs. and SS energy: 10.973 (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: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1993.804718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.804718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.122497 (E_RNA) where: Base-Base interactions energy: -1382.528 where: short stacking energy: -603.386 Base-Backbone interact. energy: 2.380 local terms energy: -622.974005 where: bonds (distance) C4'-P energy: -109.887 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -137.705 flat angles P-C4'-P energy: -84.858 tors. eta vs tors. theta energy: -172.516 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2020.307531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.307531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.066484 (E_RNA) where: Base-Base interactions energy: -1417.290 where: short stacking energy: -591.528 Base-Backbone interact. energy: -1.181 local terms energy: -617.595280 where: bonds (distance) C4'-P energy: -121.649 bonds (distance) P-C4' energy: -120.947 flat angles C4'-P-C4' energy: -133.480 flat angles P-C4'-P energy: -73.228 tors. eta vs tors. theta energy: -168.290 Dist. restrs. and SS energy: 15.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1950.287365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.287365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.823597 (E_RNA) where: Base-Base interactions energy: -1364.042 where: short stacking energy: -580.208 Base-Backbone interact. energy: -1.948 local terms energy: -594.832923 where: bonds (distance) C4'-P energy: -110.254 bonds (distance) P-C4' energy: -107.503 flat angles C4'-P-C4' energy: -118.729 flat angles P-C4'-P energy: -91.759 tors. eta vs tors. theta energy: -166.589 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1790.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.068900 (E_RNA) where: Base-Base interactions energy: -1246.776 where: short stacking energy: -532.625 Base-Backbone interact. energy: 1.394 local terms energy: -562.687426 where: bonds (distance) C4'-P energy: -101.378 bonds (distance) P-C4' energy: -112.915 flat angles C4'-P-C4' energy: -131.883 flat angles P-C4'-P energy: -67.403 tors. eta vs tors. theta energy: -149.108 Dist. restrs. and SS energy: 17.255 (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: 95 Temperature: 1.250000 Total energy: -1766.859129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.859129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.750041 (E_RNA) where: Base-Base interactions energy: -1242.704 where: short stacking energy: -501.557 Base-Backbone interact. energy: -0.184 local terms energy: -535.862423 where: bonds (distance) C4'-P energy: -103.310 bonds (distance) P-C4' energy: -98.564 flat angles C4'-P-C4' energy: -120.804 flat angles P-C4'-P energy: -72.834 tors. eta vs tors. theta energy: -140.351 Dist. restrs. and SS energy: 11.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1715.869932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.869932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.486252 (E_RNA) where: Base-Base interactions energy: -1202.968 where: short stacking energy: -475.398 Base-Backbone interact. energy: 4.428 local terms energy: -532.946211 where: bonds (distance) C4'-P energy: -110.976 bonds (distance) P-C4' energy: -111.833 flat angles C4'-P-C4' energy: -105.222 flat angles P-C4'-P energy: -76.048 tors. eta vs tors. theta energy: -128.867 Dist. restrs. and SS energy: 15.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1505.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.191987 (E_RNA) where: Base-Base interactions energy: -1039.269 where: short stacking energy: -442.148 Base-Backbone interact. energy: 2.045 local terms energy: -495.967748 where: bonds (distance) C4'-P energy: -106.421 bonds (distance) P-C4' energy: -90.014 flat angles C4'-P-C4' energy: -113.542 flat angles P-C4'-P energy: -70.886 tors. eta vs tors. theta energy: -115.106 Dist. restrs. and SS energy: 27.553 (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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2318.308034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.308034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.848007 (E_RNA) where: Base-Base interactions energy: -1612.148 where: short stacking energy: -712.298 Base-Backbone interact. energy: -3.332 local terms energy: -716.367813 where: bonds (distance) C4'-P energy: -132.776 bonds (distance) P-C4' energy: -136.509 flat angles C4'-P-C4' energy: -147.723 flat angles P-C4'-P energy: -93.583 tors. eta vs tors. theta energy: -205.776 Dist. restrs. and SS energy: 13.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2249.775548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.775548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.956886 (E_RNA) where: Base-Base interactions energy: -1569.463 where: short stacking energy: -674.305 Base-Backbone interact. energy: -2.014 local terms energy: -685.479768 where: bonds (distance) C4'-P energy: -114.624 bonds (distance) P-C4' energy: -132.262 flat angles C4'-P-C4' energy: -136.113 flat angles P-C4'-P energy: -105.931 tors. eta vs tors. theta energy: -196.550 Dist. restrs. and SS energy: 7.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2168.925222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.925222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.209992 (E_RNA) where: Base-Base interactions energy: -1503.238 where: short stacking energy: -646.383 Base-Backbone interact. energy: -2.785 local terms energy: -672.186838 where: bonds (distance) C4'-P energy: -113.277 bonds (distance) P-C4' energy: -140.788 flat angles C4'-P-C4' energy: -137.062 flat angles P-C4'-P energy: -88.580 tors. eta vs tors. theta energy: -192.479 Dist. restrs. and SS energy: 9.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2020.700587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.700587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.651776 (E_RNA) where: Base-Base interactions energy: -1395.101 where: short stacking energy: -634.727 Base-Backbone interact. energy: 0.700 local terms energy: -635.251484 where: bonds (distance) C4'-P energy: -120.187 bonds (distance) P-C4' energy: -122.022 flat angles C4'-P-C4' energy: -125.246 flat angles P-C4'-P energy: -95.128 tors. eta vs tors. theta energy: -172.668 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1990.450371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.450371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.503683 (E_RNA) where: Base-Base interactions energy: -1378.837 where: short stacking energy: -577.884 Base-Backbone interact. energy: -0.083 local terms energy: -619.583847 where: bonds (distance) C4'-P energy: -119.934 bonds (distance) P-C4' energy: -116.465 flat angles C4'-P-C4' energy: -125.568 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -176.365 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1898.629917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.629917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.726001 (E_RNA) where: Base-Base interactions energy: -1338.680 where: short stacking energy: -561.577 Base-Backbone interact. energy: -3.131 local terms energy: -569.915290 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -114.416 flat angles C4'-P-C4' energy: -126.339 flat angles P-C4'-P energy: -63.806 tors. eta vs tors. theta energy: -157.068 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1828.929950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.929950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.753825 (E_RNA) where: Base-Base interactions energy: -1320.644 where: short stacking energy: -508.000 Base-Backbone interact. energy: -0.147 local terms energy: -514.962653 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -121.343 flat angles C4'-P-C4' energy: -101.412 flat angles P-C4'-P energy: -64.796 tors. eta vs tors. theta energy: -136.884 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1775.506051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.506051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.061959 (E_RNA) where: Base-Base interactions energy: -1257.281 where: short stacking energy: -519.472 Base-Backbone interact. energy: -1.265 local terms energy: -530.516256 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -114.489 flat angles C4'-P-C4' energy: -126.348 flat angles P-C4'-P energy: -62.091 tors. eta vs tors. theta energy: -142.773 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1664.096965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.096965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.682747 (E_RNA) where: Base-Base interactions energy: -1123.829 where: short stacking energy: -457.563 Base-Backbone interact. energy: -2.089 local terms energy: -558.764421 where: bonds (distance) C4'-P energy: -110.268 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -120.980 flat angles P-C4'-P energy: -73.363 tors. eta vs tors. theta energy: -137.763 Dist. restrs. and SS energy: 20.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1469.111843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.111843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.804110 (E_RNA) where: Base-Base interactions energy: -1021.100 where: short stacking energy: -438.311 Base-Backbone interact. energy: 2.240 local terms energy: -474.944410 where: bonds (distance) C4'-P energy: -91.476 bonds (distance) P-C4' energy: -118.915 flat angles C4'-P-C4' energy: -99.374 flat angles P-C4'-P energy: -58.690 tors. eta vs tors. theta energy: -106.490 Dist. restrs. and SS energy: 24.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2327.738544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.738544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.364341 (E_RNA) where: Base-Base interactions energy: -1621.989 where: short stacking energy: -710.578 Base-Backbone interact. energy: -0.958 local terms energy: -715.416597 where: bonds (distance) C4'-P energy: -126.019 bonds (distance) P-C4' energy: -139.811 flat angles C4'-P-C4' energy: -144.270 flat angles P-C4'-P energy: -100.533 tors. eta vs tors. theta energy: -204.784 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: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2256.146512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.146512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.359448 (E_RNA) where: Base-Base interactions energy: -1573.721 where: short stacking energy: -702.759 Base-Backbone interact. energy: 0.355 local terms energy: -689.992963 where: bonds (distance) C4'-P energy: -128.979 bonds (distance) P-C4' energy: -117.023 flat angles C4'-P-C4' energy: -153.069 flat angles P-C4'-P energy: -79.105 tors. eta vs tors. theta energy: -211.817 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2165.421841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.421841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.007808 (E_RNA) where: Base-Base interactions energy: -1500.292 where: short stacking energy: -661.103 Base-Backbone interact. energy: -1.327 local terms energy: -671.388930 where: bonds (distance) C4'-P energy: -129.576 bonds (distance) P-C4' energy: -118.264 flat angles C4'-P-C4' energy: -138.933 flat angles P-C4'-P energy: -89.443 tors. eta vs tors. theta energy: -195.173 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2074.002190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.002190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.533319 (E_RNA) where: Base-Base interactions energy: -1441.513 where: short stacking energy: -630.109 Base-Backbone interact. energy: -0.756 local terms energy: -640.263816 where: bonds (distance) C4'-P energy: -115.670 bonds (distance) P-C4' energy: -119.753 flat angles C4'-P-C4' energy: -132.540 flat angles P-C4'-P energy: -88.292 tors. eta vs tors. theta energy: -184.008 Dist. restrs. and SS energy: 8.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2008.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.991324 (E_RNA) where: Base-Base interactions energy: -1397.224 where: short stacking energy: -594.328 Base-Backbone interact. energy: 0.050 local terms energy: -621.817154 where: bonds (distance) C4'-P energy: -114.881 bonds (distance) P-C4' energy: -114.989 flat angles C4'-P-C4' energy: -128.335 flat angles P-C4'-P energy: -86.126 tors. eta vs tors. theta energy: -177.487 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1935.485822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.485822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.157637 (E_RNA) where: Base-Base interactions energy: -1341.169 where: short stacking energy: -582.504 Base-Backbone interact. energy: -5.944 local terms energy: -602.044520 where: bonds (distance) C4'-P energy: -99.063 bonds (distance) P-C4' energy: -124.510 flat angles C4'-P-C4' energy: -119.569 flat angles P-C4'-P energy: -84.364 tors. eta vs tors. theta energy: -174.539 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1837.331451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.331451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.897016 (E_RNA) where: Base-Base interactions energy: -1294.285 where: short stacking energy: -536.343 Base-Backbone interact. energy: -1.131 local terms energy: -547.480916 where: bonds (distance) C4'-P energy: -87.211 bonds (distance) P-C4' energy: -113.897 flat angles C4'-P-C4' energy: -123.906 flat angles P-C4'-P energy: -73.417 tors. eta vs tors. theta energy: -149.050 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1692.216251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.216251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.617178 (E_RNA) where: Base-Base interactions energy: -1200.286 where: short stacking energy: -505.893 Base-Backbone interact. energy: 5.284 local terms energy: -515.614467 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -107.957 flat angles C4'-P-C4' energy: -126.086 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -130.154 Dist. restrs. and SS energy: 18.401 (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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1679.209091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.209091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.515361 (E_RNA) where: Base-Base interactions energy: -1159.645 where: short stacking energy: -469.597 Base-Backbone interact. energy: -2.183 local terms energy: -533.686805 where: bonds (distance) C4'-P energy: -98.011 bonds (distance) P-C4' energy: -101.920 flat angles C4'-P-C4' energy: -119.376 flat angles P-C4'-P energy: -79.737 tors. eta vs tors. theta energy: -134.642 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1547.395350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.395350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.788956 (E_RNA) where: Base-Base interactions energy: -1090.570 where: short stacking energy: -475.045 Base-Backbone interact. energy: -1.355 local terms energy: -476.863619 where: bonds (distance) C4'-P energy: -81.735 bonds (distance) P-C4' energy: -89.410 flat angles C4'-P-C4' energy: -102.892 flat angles P-C4'-P energy: -67.174 tors. eta vs tors. theta energy: -135.653 Dist. restrs. and SS energy: 21.394 (S_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: 98 Temperature: 0.900000 Total energy: -2323.688107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.688107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.364741 (E_RNA) where: Base-Base interactions energy: -1624.698 where: short stacking energy: -709.927 Base-Backbone interact. energy: -2.762 local terms energy: -703.904730 where: bonds (distance) C4'-P energy: -124.297 bonds (distance) P-C4' energy: -124.584 flat angles C4'-P-C4' energy: -147.172 flat angles P-C4'-P energy: -99.027 tors. eta vs tors. theta energy: -208.824 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2259.377988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.377988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.426649 (E_RNA) where: Base-Base interactions energy: -1559.126 where: short stacking energy: -679.898 Base-Backbone interact. energy: -2.955 local terms energy: -706.346048 where: bonds (distance) C4'-P energy: -134.575 bonds (distance) P-C4' energy: -122.602 flat angles C4'-P-C4' energy: -145.939 flat angles P-C4'-P energy: -92.998 tors. eta vs tors. theta energy: -210.232 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2137.394555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.394555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.888676 (E_RNA) where: Base-Base interactions energy: -1479.784 where: short stacking energy: -649.110 Base-Backbone interact. energy: -0.655 local terms energy: -662.450336 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -154.924 flat angles P-C4'-P energy: -81.717 tors. eta vs tors. theta energy: -201.862 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: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2148.839186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.839186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.736620 (E_RNA) where: Base-Base interactions energy: -1482.374 where: short stacking energy: -634.016 Base-Backbone interact. energy: -0.945 local terms energy: -674.417972 where: bonds (distance) C4'-P energy: -124.940 bonds (distance) P-C4' energy: -121.337 flat angles C4'-P-C4' energy: -139.360 flat angles P-C4'-P energy: -96.244 tors. eta vs tors. theta energy: -192.536 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: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1983.570756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.570756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.019003 (E_RNA) where: Base-Base interactions energy: -1383.599 where: short stacking energy: -606.247 Base-Backbone interact. energy: -4.666 local terms energy: -603.753899 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -104.147 flat angles C4'-P-C4' energy: -139.695 flat angles P-C4'-P energy: -78.598 tors. eta vs tors. theta energy: -165.259 Dist. restrs. and SS energy: 8.448 (S_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: 98 Temperature: 1.150000 Total energy: -1902.310519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.310519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.510069 (E_RNA) where: Base-Base interactions energy: -1312.495 where: short stacking energy: -543.700 Base-Backbone interact. energy: -1.318 local terms energy: -602.696837 where: bonds (distance) C4'-P energy: -116.087 bonds (distance) P-C4' energy: -108.256 flat angles C4'-P-C4' energy: -132.552 flat angles P-C4'-P energy: -82.034 tors. eta vs tors. theta energy: -163.767 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1791.458239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.458239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.005841 (E_RNA) where: Base-Base interactions energy: -1274.662 where: short stacking energy: -528.432 Base-Backbone interact. energy: 2.834 local terms energy: -526.177212 where: bonds (distance) C4'-P energy: -84.088 bonds (distance) P-C4' energy: -101.391 flat angles C4'-P-C4' energy: -116.840 flat angles P-C4'-P energy: -87.348 tors. eta vs tors. theta energy: -136.510 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1693.111256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.111256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.226567 (E_RNA) where: Base-Base interactions energy: -1183.636 where: short stacking energy: -506.658 Base-Backbone interact. energy: -2.654 local terms energy: -523.936187 where: bonds (distance) C4'-P energy: -101.108 bonds (distance) P-C4' energy: -114.721 flat angles C4'-P-C4' energy: -102.426 flat angles P-C4'-P energy: -70.507 tors. eta vs tors. theta energy: -135.174 Dist. restrs. and SS energy: 17.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1718.238579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.238579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.497768 (E_RNA) where: Base-Base interactions energy: -1221.302 where: short stacking energy: -511.593 Base-Backbone interact. energy: 1.876 local terms energy: -508.070915 where: bonds (distance) C4'-P energy: -75.741 bonds (distance) P-C4' energy: -105.705 flat angles C4'-P-C4' energy: -111.325 flat angles P-C4'-P energy: -78.491 tors. eta vs tors. theta energy: -136.809 Dist. restrs. and SS energy: 9.259 (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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1558.372414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.372414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.340172 (E_RNA) where: Base-Base interactions energy: -1077.172 where: short stacking energy: -456.461 Base-Backbone interact. energy: -2.361 local terms energy: -505.807668 where: bonds (distance) C4'-P energy: -109.824 bonds (distance) P-C4' energy: -120.062 flat angles C4'-P-C4' energy: -107.773 flat angles P-C4'-P energy: -54.666 tors. eta vs tors. theta energy: -113.482 Dist. restrs. and SS energy: 26.968 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2350.382667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.382667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.666242 (E_RNA) where: Base-Base interactions energy: -1634.773 where: short stacking energy: -717.607 Base-Backbone interact. energy: -3.190 local terms energy: -722.702810 where: bonds (distance) C4'-P energy: -132.737 bonds (distance) P-C4' energy: -136.874 flat angles C4'-P-C4' energy: -152.296 flat angles P-C4'-P energy: -93.902 tors. eta vs tors. theta energy: -206.894 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: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2256.004075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.004075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.895623 (E_RNA) where: Base-Base interactions energy: -1556.697 where: short stacking energy: -666.547 Base-Backbone interact. energy: -3.587 local terms energy: -706.611452 where: bonds (distance) C4'-P energy: -131.436 bonds (distance) P-C4' energy: -131.015 flat angles C4'-P-C4' energy: -156.858 flat angles P-C4'-P energy: -87.945 tors. eta vs tors. theta energy: -199.358 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2157.695819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.695819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.313459 (E_RNA) where: Base-Base interactions energy: -1495.706 where: short stacking energy: -662.909 Base-Backbone interact. energy: -1.351 local terms energy: -669.256688 where: bonds (distance) C4'-P energy: -135.894 bonds (distance) P-C4' energy: -123.473 flat angles C4'-P-C4' energy: -134.626 flat angles P-C4'-P energy: -85.481 tors. eta vs tors. theta energy: -189.783 Dist. restrs. and SS energy: 8.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2095.603895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.603895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.376139 (E_RNA) where: Base-Base interactions energy: -1459.376 where: short stacking energy: -641.664 Base-Backbone interact. energy: -1.960 local terms energy: -645.039521 where: bonds (distance) C4'-P energy: -122.265 bonds (distance) P-C4' energy: -114.446 flat angles C4'-P-C4' energy: -127.932 flat angles P-C4'-P energy: -91.618 tors. eta vs tors. theta energy: -188.778 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2033.762423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.762423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.253730 (E_RNA) where: Base-Base interactions energy: -1429.454 where: short stacking energy: -616.505 Base-Backbone interact. energy: -0.859 local terms energy: -614.940949 where: bonds (distance) C4'-P energy: -113.184 bonds (distance) P-C4' energy: -114.477 flat angles C4'-P-C4' energy: -131.506 flat angles P-C4'-P energy: -87.520 tors. eta vs tors. theta energy: -168.254 Dist. restrs. and SS energy: 11.491 (S_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: 99 Temperature: 1.150000 Total energy: -1969.478402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.478402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.417939 (E_RNA) where: Base-Base interactions energy: -1353.693 where: short stacking energy: -582.029 Base-Backbone interact. energy: -1.807 local terms energy: -622.917806 where: bonds (distance) C4'-P energy: -110.299 bonds (distance) P-C4' energy: -105.243 flat angles C4'-P-C4' energy: -141.977 flat angles P-C4'-P energy: -96.959 tors. eta vs tors. theta energy: -168.440 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1833.356249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.356249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.230328 (E_RNA) where: Base-Base interactions energy: -1301.869 where: short stacking energy: -527.178 Base-Backbone interact. energy: -2.520 local terms energy: -543.841652 where: bonds (distance) C4'-P energy: -96.062 bonds (distance) P-C4' energy: -107.831 flat angles C4'-P-C4' energy: -124.392 flat angles P-C4'-P energy: -80.861 tors. eta vs tors. theta energy: -134.696 Dist. restrs. and SS energy: 14.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1753.562494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.562494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.488709 (E_RNA) where: Base-Base interactions energy: -1238.361 where: short stacking energy: -521.760 Base-Backbone interact. energy: 0.024 local terms energy: -533.151390 where: bonds (distance) C4'-P energy: -102.464 bonds (distance) P-C4' energy: -85.680 flat angles C4'-P-C4' energy: -117.292 flat angles P-C4'-P energy: -79.424 tors. eta vs tors. theta energy: -148.292 Dist. restrs. and SS energy: 17.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1677.716116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.716116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.067635 (E_RNA) where: Base-Base interactions energy: -1159.863 where: short stacking energy: -468.152 Base-Backbone interact. energy: 7.378 local terms energy: -539.582164 where: bonds (distance) C4'-P energy: -98.004 bonds (distance) P-C4' energy: -121.274 flat angles C4'-P-C4' energy: -109.645 flat angles P-C4'-P energy: -65.202 tors. eta vs tors. theta energy: -145.458 Dist. restrs. and SS energy: 14.352 (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: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1550.859180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.859180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.884538 (E_RNA) where: Base-Base interactions energy: -1057.364 where: short stacking energy: -464.982 Base-Backbone interact. energy: 1.585 local terms energy: -518.105135 where: bonds (distance) C4'-P energy: -98.601 bonds (distance) P-C4' energy: -103.290 flat angles C4'-P-C4' energy: -120.857 flat angles P-C4'-P energy: -64.414 tors. eta vs tors. theta energy: -130.944 Dist. restrs. and SS energy: 23.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2329.684391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.684391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.942292 (E_RNA) where: Base-Base interactions energy: -1618.766 where: short stacking energy: -714.878 Base-Backbone interact. energy: 3.168 local terms energy: -725.344730 where: bonds (distance) C4'-P energy: -127.987 bonds (distance) P-C4' energy: -137.281 flat angles C4'-P-C4' energy: -149.031 flat angles P-C4'-P energy: -95.505 tors. eta vs tors. theta energy: -215.540 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2278.212134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.212134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.189745 (E_RNA) where: Base-Base interactions energy: -1629.943 where: short stacking energy: -736.945 Base-Backbone interact. energy: -1.970 local terms energy: -657.276871 where: bonds (distance) C4'-P energy: -117.667 bonds (distance) P-C4' energy: -111.727 flat angles C4'-P-C4' energy: -141.686 flat angles P-C4'-P energy: -84.145 tors. eta vs tors. theta energy: -202.052 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2192.056054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.056054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.060976 (E_RNA) where: Base-Base interactions energy: -1507.320 where: short stacking energy: -657.918 Base-Backbone interact. energy: -1.683 local terms energy: -686.058820 where: bonds (distance) C4'-P energy: -122.447 bonds (distance) P-C4' energy: -128.059 flat angles C4'-P-C4' energy: -146.444 flat angles P-C4'-P energy: -90.659 tors. eta vs tors. theta energy: -198.450 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2100.142438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.142438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.023620 (E_RNA) where: Base-Base interactions energy: -1441.620 where: short stacking energy: -637.093 Base-Backbone interact. energy: -0.558 local terms energy: -666.845164 where: bonds (distance) C4'-P energy: -126.109 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -135.410 flat angles P-C4'-P energy: -94.070 tors. eta vs tors. theta energy: -178.110 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2039.182113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.182113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.545980 (E_RNA) where: Base-Base interactions energy: -1438.972 where: short stacking energy: -593.145 Base-Backbone interact. energy: 0.510 local terms energy: -611.083993 where: bonds (distance) C4'-P energy: -99.352 bonds (distance) P-C4' energy: -109.162 flat angles C4'-P-C4' energy: -132.324 flat angles P-C4'-P energy: -106.173 tors. eta vs tors. theta energy: -164.074 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1954.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.292434 (E_RNA) where: Base-Base interactions energy: -1351.963 where: short stacking energy: -587.544 Base-Backbone interact. energy: 2.480 local terms energy: -613.809265 where: bonds (distance) C4'-P energy: -113.974 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -125.721 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -161.930 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1824.862407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.862407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.806759 (E_RNA) where: Base-Base interactions energy: -1284.057 where: short stacking energy: -525.457 Base-Backbone interact. energy: -0.189 local terms energy: -556.560744 where: bonds (distance) C4'-P energy: -102.151 bonds (distance) P-C4' energy: -106.135 flat angles C4'-P-C4' energy: -120.254 flat angles P-C4'-P energy: -75.943 tors. eta vs tors. theta energy: -152.077 Dist. restrs. and SS energy: 15.944 (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: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1740.758386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.758386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.069785 (E_RNA) where: Base-Base interactions energy: -1198.015 where: short stacking energy: -515.372 Base-Backbone interact. energy: 0.830 local terms energy: -555.884910 where: bonds (distance) C4'-P energy: -97.623 bonds (distance) P-C4' energy: -119.591 flat angles C4'-P-C4' energy: -114.556 flat angles P-C4'-P energy: -75.706 tors. eta vs tors. theta energy: -148.408 Dist. restrs. and SS energy: 12.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1594.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.777147 (E_RNA) where: Base-Base interactions energy: -1102.181 where: short stacking energy: -460.606 Base-Backbone interact. energy: -2.270 local terms energy: -517.325832 where: bonds (distance) C4'-P energy: -92.110 bonds (distance) P-C4' energy: -110.066 flat angles C4'-P-C4' energy: -123.330 flat angles P-C4'-P energy: -59.233 tors. eta vs tors. theta energy: -132.586 Dist. restrs. and SS energy: 27.009 (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: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1625.708047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.708047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.438081 (E_RNA) where: Base-Base interactions energy: -1132.358 where: short stacking energy: -469.406 Base-Backbone interact. energy: -0.605 local terms energy: -512.475369 where: bonds (distance) C4'-P energy: -106.287 bonds (distance) P-C4' energy: -85.629 flat angles C4'-P-C4' energy: -116.150 flat angles P-C4'-P energy: -76.526 tors. eta vs tors. theta energy: -127.883 Dist. restrs. and SS energy: 19.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2330.240017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.240017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.939719 (E_RNA) where: Base-Base interactions energy: -1646.724 where: short stacking energy: -708.681 Base-Backbone interact. energy: -1.924 local terms energy: -691.291646 where: bonds (distance) C4'-P energy: -112.625 bonds (distance) P-C4' energy: -138.122 flat angles C4'-P-C4' energy: -127.993 flat angles P-C4'-P energy: -96.819 tors. eta vs tors. theta energy: -215.733 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2241.364365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.364365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.185229 (E_RNA) where: Base-Base interactions energy: -1569.479 where: short stacking energy: -690.888 Base-Backbone interact. energy: -3.186 local terms energy: -681.520656 where: bonds (distance) C4'-P energy: -111.603 bonds (distance) P-C4' energy: -128.648 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -96.897 tors. eta vs tors. theta energy: -201.020 Dist. restrs. and SS energy: 12.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2167.768837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.768837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.235820 (E_RNA) where: Base-Base interactions energy: -1476.639 where: short stacking energy: -658.020 Base-Backbone interact. energy: -1.800 local terms energy: -692.796488 where: bonds (distance) C4'-P energy: -126.463 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -150.153 flat angles P-C4'-P energy: -86.924 tors. eta vs tors. theta energy: -208.665 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2101.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.163724 (E_RNA) where: Base-Base interactions energy: -1442.316 where: short stacking energy: -610.784 Base-Backbone interact. energy: -1.604 local terms energy: -663.243728 where: bonds (distance) C4'-P energy: -120.559 bonds (distance) P-C4' energy: -132.198 flat angles C4'-P-C4' energy: -148.306 flat angles P-C4'-P energy: -91.347 tors. eta vs tors. theta energy: -170.834 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2025.639338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.639338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.077223 (E_RNA) where: Base-Base interactions energy: -1398.549 where: short stacking energy: -603.412 Base-Backbone interact. energy: -4.851 local terms energy: -629.677969 where: bonds (distance) C4'-P energy: -103.005 bonds (distance) P-C4' energy: -123.131 flat angles C4'-P-C4' energy: -135.268 flat angles P-C4'-P energy: -82.546 tors. eta vs tors. theta energy: -185.729 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1862.929644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.929644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.849751 (E_RNA) where: Base-Base interactions energy: -1265.600 where: short stacking energy: -520.866 Base-Backbone interact. energy: -5.422 local terms energy: -601.827352 where: bonds (distance) C4'-P energy: -120.060 bonds (distance) P-C4' energy: -131.370 flat angles C4'-P-C4' energy: -128.628 flat angles P-C4'-P energy: -81.057 tors. eta vs tors. theta energy: -140.713 Dist. restrs. and SS energy: 9.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1857.067043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.067043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.754094 (E_RNA) where: Base-Base interactions energy: -1286.301 where: short stacking energy: -531.498 Base-Backbone interact. energy: -4.344 local terms energy: -577.108632 where: bonds (distance) C4'-P energy: -107.509 bonds (distance) P-C4' energy: -101.291 flat angles C4'-P-C4' energy: -136.514 flat angles P-C4'-P energy: -80.647 tors. eta vs tors. theta energy: -151.149 Dist. restrs. and SS energy: 10.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1779.564502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.794147 (E_RNA) where: Base-Base interactions energy: -1254.571 where: short stacking energy: -515.404 Base-Backbone interact. energy: -0.116 local terms energy: -537.107318 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -109.203 flat angles C4'-P-C4' energy: -99.453 flat angles P-C4'-P energy: -74.497 tors. eta vs tors. theta energy: -141.120 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1602.268419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.268419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.106669 (E_RNA) where: Base-Base interactions energy: -1104.524 where: short stacking energy: -450.750 Base-Backbone interact. energy: -2.532 local terms energy: -517.051107 where: bonds (distance) C4'-P energy: -95.726 bonds (distance) P-C4' energy: -99.337 flat angles C4'-P-C4' energy: -116.066 flat angles P-C4'-P energy: -69.611 tors. eta vs tors. theta energy: -136.312 Dist. restrs. and SS energy: 21.838 (S_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: 101 Temperature: 1.350000 Total energy: -1608.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.798727 (E_RNA) where: Base-Base interactions energy: -1116.627 where: short stacking energy: -483.608 Base-Backbone interact. energy: 3.130 local terms energy: -517.302171 where: bonds (distance) C4'-P energy: -96.581 bonds (distance) P-C4' energy: -101.587 flat angles C4'-P-C4' energy: -119.544 flat angles P-C4'-P energy: -63.998 tors. eta vs tors. theta energy: -135.592 Dist. restrs. and SS energy: 22.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2321.665142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.665142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.949083 (E_RNA) where: Base-Base interactions energy: -1637.704 where: short stacking energy: -726.454 Base-Backbone interact. energy: 0.732 local terms energy: -695.976839 where: bonds (distance) C4'-P energy: -124.602 bonds (distance) P-C4' energy: -121.752 flat angles C4'-P-C4' energy: -138.565 flat angles P-C4'-P energy: -97.890 tors. eta vs tors. theta energy: -213.168 Dist. restrs. and SS energy: 11.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2244.097418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.543445 (E_RNA) where: Base-Base interactions energy: -1567.229 where: short stacking energy: -692.847 Base-Backbone interact. energy: -2.717 local terms energy: -687.596824 where: bonds (distance) C4'-P energy: -124.797 bonds (distance) P-C4' energy: -129.159 flat angles C4'-P-C4' energy: -144.578 flat angles P-C4'-P energy: -81.880 tors. eta vs tors. theta energy: -207.183 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2188.620013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.620013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.287595 (E_RNA) where: Base-Base interactions energy: -1505.769 where: short stacking energy: -659.370 Base-Backbone interact. energy: -0.453 local terms energy: -691.066348 where: bonds (distance) C4'-P energy: -124.532 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -141.686 flat angles P-C4'-P energy: -95.337 tors. eta vs tors. theta energy: -207.379 Dist. restrs. and SS energy: 8.668 (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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2105.335565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.335565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.801725 (E_RNA) where: Base-Base interactions energy: -1479.692 where: short stacking energy: -614.460 Base-Backbone interact. energy: -4.088 local terms energy: -636.021555 where: bonds (distance) C4'-P energy: -127.759 bonds (distance) P-C4' energy: -115.149 flat angles C4'-P-C4' energy: -135.418 flat angles P-C4'-P energy: -86.389 tors. eta vs tors. theta energy: -171.306 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1999.825946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.825946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.878656 (E_RNA) where: Base-Base interactions energy: -1404.771 where: short stacking energy: -591.920 Base-Backbone interact. energy: -1.665 local terms energy: -607.443317 where: bonds (distance) C4'-P energy: -99.140 bonds (distance) P-C4' energy: -115.279 flat angles C4'-P-C4' energy: -127.069 flat angles P-C4'-P energy: -91.747 tors. eta vs tors. theta energy: -174.209 Dist. restrs. and SS energy: 14.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1885.910638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.910638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.176272 (E_RNA) where: Base-Base interactions energy: -1317.924 where: short stacking energy: -535.714 Base-Backbone interact. energy: -0.706 local terms energy: -580.545455 where: bonds (distance) C4'-P energy: -114.215 bonds (distance) P-C4' energy: -91.334 flat angles C4'-P-C4' energy: -137.567 flat angles P-C4'-P energy: -86.468 tors. eta vs tors. theta energy: -150.962 Dist. restrs. and SS energy: 13.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1872.649015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.649015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.053578 (E_RNA) where: Base-Base interactions energy: -1298.487 where: short stacking energy: -544.479 Base-Backbone interact. energy: 0.867 local terms energy: -586.432988 where: bonds (distance) C4'-P energy: -112.302 bonds (distance) P-C4' energy: -98.507 flat angles C4'-P-C4' energy: -137.589 flat angles P-C4'-P energy: -81.094 tors. eta vs tors. theta energy: -156.941 Dist. restrs. and SS energy: 11.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1756.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.148156 (E_RNA) where: Base-Base interactions energy: -1224.987 where: short stacking energy: -530.402 Base-Backbone interact. energy: -0.997 local terms energy: -545.164720 where: bonds (distance) C4'-P energy: -105.598 bonds (distance) P-C4' energy: -100.749 flat angles C4'-P-C4' energy: -128.021 flat angles P-C4'-P energy: -59.779 tors. eta vs tors. theta energy: -151.018 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1727.852675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.852675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.404988 (E_RNA) where: Base-Base interactions energy: -1216.148 where: short stacking energy: -520.894 Base-Backbone interact. energy: 0.026 local terms energy: -534.282968 where: bonds (distance) C4'-P energy: -99.278 bonds (distance) P-C4' energy: -86.913 flat angles C4'-P-C4' energy: -127.011 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -135.088 Dist. restrs. and SS energy: 22.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1525.276643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.276643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.326987 (E_RNA) where: Base-Base interactions energy: -1096.011 where: short stacking energy: -425.916 Base-Backbone interact. energy: 0.303 local terms energy: -453.618859 where: bonds (distance) C4'-P energy: -106.052 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -85.920 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -119.657 Dist. restrs. and SS energy: 24.050 (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: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2311.616604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.616604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.901139 (E_RNA) where: Base-Base interactions energy: -1603.717 where: short stacking energy: -717.280 Base-Backbone interact. energy: -1.833 local terms energy: -712.351362 where: bonds (distance) C4'-P energy: -131.609 bonds (distance) P-C4' energy: -126.673 flat angles C4'-P-C4' energy: -150.654 flat angles P-C4'-P energy: -88.748 tors. eta vs tors. theta energy: -214.668 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2231.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.555040 (E_RNA) where: Base-Base interactions energy: -1561.569 where: short stacking energy: -652.332 Base-Backbone interact. energy: -2.126 local terms energy: -677.859904 where: bonds (distance) C4'-P energy: -130.227 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -102.711 tors. eta vs tors. theta energy: -194.747 Dist. restrs. and SS energy: 9.956 (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: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2170.411032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.411032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.608835 (E_RNA) where: Base-Base interactions energy: -1508.207 where: short stacking energy: -668.892 Base-Backbone interact. energy: -0.505 local terms energy: -667.896354 where: bonds (distance) C4'-P energy: -122.973 bonds (distance) P-C4' energy: -114.877 flat angles C4'-P-C4' energy: -138.798 flat angles P-C4'-P energy: -94.265 tors. eta vs tors. theta energy: -196.983 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2088.586102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.586102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.620786 (E_RNA) where: Base-Base interactions energy: -1445.806 where: short stacking energy: -615.342 Base-Backbone interact. energy: 3.596 local terms energy: -656.410694 where: bonds (distance) C4'-P energy: -120.342 bonds (distance) P-C4' energy: -121.293 flat angles C4'-P-C4' energy: -148.659 flat angles P-C4'-P energy: -86.600 tors. eta vs tors. theta energy: -179.516 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2032.155076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.155076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.904913 (E_RNA) where: Base-Base interactions energy: -1430.408 where: short stacking energy: -615.751 Base-Backbone interact. energy: -2.642 local terms energy: -607.854396 where: bonds (distance) C4'-P energy: -117.946 bonds (distance) P-C4' energy: -114.279 flat angles C4'-P-C4' energy: -125.367 flat angles P-C4'-P energy: -76.527 tors. eta vs tors. theta energy: -173.736 Dist. restrs. and SS energy: 8.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1888.079234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.079234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.541894 (E_RNA) where: Base-Base interactions energy: -1330.075 where: short stacking energy: -531.458 Base-Backbone interact. energy: -2.268 local terms energy: -565.199116 where: bonds (distance) C4'-P energy: -103.528 bonds (distance) P-C4' energy: -115.033 flat angles C4'-P-C4' energy: -120.860 flat angles P-C4'-P energy: -83.076 tors. eta vs tors. theta energy: -142.702 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1809.869707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.869707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.398474 (E_RNA) where: Base-Base interactions energy: -1277.320 where: short stacking energy: -538.546 Base-Backbone interact. energy: 0.799 local terms energy: -543.877788 where: bonds (distance) C4'-P energy: -102.992 bonds (distance) P-C4' energy: -105.598 flat angles C4'-P-C4' energy: -120.695 flat angles P-C4'-P energy: -73.790 tors. eta vs tors. theta energy: -140.803 Dist. restrs. and SS energy: 10.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1740.555303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.555303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.866568 (E_RNA) where: Base-Base interactions energy: -1189.722 where: short stacking energy: -526.736 Base-Backbone interact. energy: 0.920 local terms energy: -561.064704 where: bonds (distance) C4'-P energy: -123.995 bonds (distance) P-C4' energy: -105.779 flat angles C4'-P-C4' energy: -127.153 flat angles P-C4'-P energy: -68.157 tors. eta vs tors. theta energy: -135.980 Dist. restrs. and SS energy: 9.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1714.384368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.384368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.303894 (E_RNA) where: Base-Base interactions energy: -1214.727 where: short stacking energy: -506.894 Base-Backbone interact. energy: 0.672 local terms energy: -522.249135 where: bonds (distance) C4'-P energy: -99.503 bonds (distance) P-C4' energy: -105.574 flat angles C4'-P-C4' energy: -115.632 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -134.713 Dist. restrs. and SS energy: 21.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1561.051045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.051045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.190625 (E_RNA) where: Base-Base interactions energy: -1073.909 where: short stacking energy: -472.123 Base-Backbone interact. energy: 1.293 local terms energy: -509.574682 where: bonds (distance) C4'-P energy: -90.118 bonds (distance) P-C4' energy: -106.571 flat angles C4'-P-C4' energy: -113.855 flat angles P-C4'-P energy: -67.382 tors. eta vs tors. theta energy: -131.650 Dist. restrs. and SS energy: 21.140 (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: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2321.779402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.779402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.128047 (E_RNA) where: Base-Base interactions energy: -1608.419 where: short stacking energy: -722.881 Base-Backbone interact. energy: -0.769 local terms energy: -720.940073 where: bonds (distance) C4'-P energy: -136.215 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -147.843 flat angles P-C4'-P energy: -89.519 tors. eta vs tors. theta energy: -216.014 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2236.987420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.987420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.984675 (E_RNA) where: Base-Base interactions energy: -1553.761 where: short stacking energy: -663.236 Base-Backbone interact. energy: -2.977 local terms energy: -691.247030 where: bonds (distance) C4'-P energy: -125.256 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -143.911 flat angles P-C4'-P energy: -99.165 tors. eta vs tors. theta energy: -202.401 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: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2183.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.905299 (E_RNA) where: Base-Base interactions energy: -1499.186 where: short stacking energy: -649.138 Base-Backbone interact. energy: 1.272 local terms energy: -692.991715 where: bonds (distance) C4'-P energy: -120.055 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -149.705 flat angles P-C4'-P energy: -91.000 tors. eta vs tors. theta energy: -200.789 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2115.560122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.560122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.669731 (E_RNA) where: Base-Base interactions energy: -1463.667 where: short stacking energy: -646.253 Base-Backbone interact. energy: -1.890 local terms energy: -659.113124 where: bonds (distance) C4'-P energy: -116.796 bonds (distance) P-C4' energy: -114.044 flat angles C4'-P-C4' energy: -146.610 flat angles P-C4'-P energy: -90.285 tors. eta vs tors. theta energy: -191.378 Dist. restrs. and SS energy: 9.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2021.140356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.140356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.447061 (E_RNA) where: Base-Base interactions energy: -1407.700 where: short stacking energy: -629.940 Base-Backbone interact. energy: -2.050 local terms energy: -620.696566 where: bonds (distance) C4'-P energy: -101.777 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -142.791 flat angles P-C4'-P energy: -76.441 tors. eta vs tors. theta energy: -179.094 Dist. restrs. and SS energy: 9.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1910.330495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.330495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.359156 (E_RNA) where: Base-Base interactions energy: -1330.107 where: short stacking energy: -573.294 Base-Backbone interact. energy: -2.409 local terms energy: -582.843707 where: bonds (distance) C4'-P energy: -88.910 bonds (distance) P-C4' energy: -102.839 flat angles C4'-P-C4' energy: -142.360 flat angles P-C4'-P energy: -92.422 tors. eta vs tors. theta energy: -156.313 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: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1840.377965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.377965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.112738 (E_RNA) where: Base-Base interactions energy: -1291.208 where: short stacking energy: -535.813 Base-Backbone interact. energy: -0.783 local terms energy: -559.121772 where: bonds (distance) C4'-P energy: -98.913 bonds (distance) P-C4' energy: -109.442 flat angles C4'-P-C4' energy: -126.082 flat angles P-C4'-P energy: -72.004 tors. eta vs tors. theta energy: -152.681 Dist. restrs. and SS energy: 10.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1778.876486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.876486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.520558 (E_RNA) where: Base-Base interactions energy: -1254.291 where: short stacking energy: -529.181 Base-Backbone interact. energy: 1.339 local terms energy: -535.568502 where: bonds (distance) C4'-P energy: -105.781 bonds (distance) P-C4' energy: -104.113 flat angles C4'-P-C4' energy: -113.580 flat angles P-C4'-P energy: -75.959 tors. eta vs tors. theta energy: -136.135 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1699.335722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.335722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.162948 (E_RNA) where: Base-Base interactions energy: -1180.047 where: short stacking energy: -505.554 Base-Backbone interact. energy: -0.097 local terms energy: -539.018233 where: bonds (distance) C4'-P energy: -86.905 bonds (distance) P-C4' energy: -122.214 flat angles C4'-P-C4' energy: -113.979 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -143.733 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1512.862177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.862177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.094230 (E_RNA) where: Base-Base interactions energy: -1026.901 where: short stacking energy: -424.819 Base-Backbone interact. energy: -1.585 local terms energy: -503.608641 where: bonds (distance) C4'-P energy: -91.057 bonds (distance) P-C4' energy: -118.445 flat angles C4'-P-C4' energy: -103.466 flat angles P-C4'-P energy: -71.554 tors. eta vs tors. theta energy: -119.087 Dist. restrs. and SS energy: 19.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2310.867119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.867119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.899814 (E_RNA) where: Base-Base interactions energy: -1601.941 where: short stacking energy: -713.834 Base-Backbone interact. energy: -0.730 local terms energy: -728.229024 where: bonds (distance) C4'-P energy: -130.196 bonds (distance) P-C4' energy: -138.121 flat angles C4'-P-C4' energy: -149.268 flat angles P-C4'-P energy: -98.191 tors. eta vs tors. theta energy: -212.452 Dist. restrs. and SS energy: 20.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2242.293648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.293648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.997074 (E_RNA) where: Base-Base interactions energy: -1557.110 where: short stacking energy: -666.846 Base-Backbone interact. energy: -2.280 local terms energy: -699.607069 where: bonds (distance) C4'-P energy: -122.651 bonds (distance) P-C4' energy: -129.441 flat angles C4'-P-C4' energy: -148.865 flat angles P-C4'-P energy: -92.881 tors. eta vs tors. theta energy: -205.769 Dist. restrs. and SS energy: 16.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2225.619562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.619562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.132715 (E_RNA) where: Base-Base interactions energy: -1577.257 where: short stacking energy: -681.946 Base-Backbone interact. energy: 1.806 local terms energy: -653.681938 where: bonds (distance) C4'-P energy: -109.086 bonds (distance) P-C4' energy: -121.590 flat angles C4'-P-C4' energy: -142.843 flat angles P-C4'-P energy: -77.283 tors. eta vs tors. theta energy: -202.880 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2097.332081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.332081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.677931 (E_RNA) where: Base-Base interactions energy: -1461.501 where: short stacking energy: -625.363 Base-Backbone interact. energy: -0.775 local terms energy: -645.401526 where: bonds (distance) C4'-P energy: -97.162 bonds (distance) P-C4' energy: -129.558 flat angles C4'-P-C4' energy: -135.790 flat angles P-C4'-P energy: -94.957 tors. eta vs tors. theta energy: -187.934 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2051.339217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.339217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.467890 (E_RNA) where: Base-Base interactions energy: -1427.118 where: short stacking energy: -620.625 Base-Backbone interact. energy: -0.291 local terms energy: -632.059078 where: bonds (distance) C4'-P energy: -113.298 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -142.718 flat angles P-C4'-P energy: -90.711 tors. eta vs tors. theta energy: -173.013 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1913.387460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.387460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.533325 (E_RNA) where: Base-Base interactions energy: -1320.065 where: short stacking energy: -555.499 Base-Backbone interact. energy: 1.781 local terms energy: -602.249930 where: bonds (distance) C4'-P energy: -106.961 bonds (distance) P-C4' energy: -118.099 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -88.391 tors. eta vs tors. theta energy: -162.902 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -1826.591043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.591043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.703215 (E_RNA) where: Base-Base interactions energy: -1260.816 where: short stacking energy: -511.403 Base-Backbone interact. energy: -1.658 local terms energy: -573.229547 where: bonds (distance) C4'-P energy: -106.369 bonds (distance) P-C4' energy: -114.304 flat angles C4'-P-C4' energy: -127.561 flat angles P-C4'-P energy: -81.446 tors. eta vs tors. theta energy: -143.550 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1753.327602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.327602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.266477 (E_RNA) where: Base-Base interactions energy: -1216.547 where: short stacking energy: -506.689 Base-Backbone interact. energy: 6.496 local terms energy: -560.215386 where: bonds (distance) C4'-P energy: -99.677 bonds (distance) P-C4' energy: -104.352 flat angles C4'-P-C4' energy: -131.314 flat angles P-C4'-P energy: -83.630 tors. eta vs tors. theta energy: -141.242 Dist. restrs. and SS energy: 16.939 (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: 105 Temperature: 1.300000 Total energy: -1664.356336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.356336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.240060 (E_RNA) where: Base-Base interactions energy: -1164.151 where: short stacking energy: -491.092 Base-Backbone interact. energy: -2.833 local terms energy: -522.255633 where: bonds (distance) C4'-P energy: -87.816 bonds (distance) P-C4' energy: -108.532 flat angles C4'-P-C4' energy: -120.501 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -134.109 Dist. restrs. and SS energy: 24.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1522.575850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.575850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.179789 (E_RNA) where: Base-Base interactions energy: -1088.323 where: short stacking energy: -449.005 Base-Backbone interact. energy: -1.658 local terms energy: -456.198716 where: bonds (distance) C4'-P energy: -93.353 bonds (distance) P-C4' energy: -87.517 flat angles C4'-P-C4' energy: -101.724 flat angles P-C4'-P energy: -54.152 tors. eta vs tors. theta energy: -119.453 Dist. restrs. and SS energy: 23.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2308.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.960969 (E_RNA) where: Base-Base interactions energy: -1612.112 where: short stacking energy: -688.706 Base-Backbone interact. energy: -1.635 local terms energy: -706.213465 where: bonds (distance) C4'-P energy: -129.754 bonds (distance) P-C4' energy: -118.285 flat angles C4'-P-C4' energy: -146.854 flat angles P-C4'-P energy: -105.807 tors. eta vs tors. theta energy: -205.514 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2260.767322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.767322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.492003 (E_RNA) where: Base-Base interactions energy: -1585.467 where: short stacking energy: -710.573 Base-Backbone interact. energy: -1.038 local terms energy: -685.986624 where: bonds (distance) C4'-P energy: -116.599 bonds (distance) P-C4' energy: -121.095 flat angles C4'-P-C4' energy: -135.218 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -213.960 Dist. restrs. and SS energy: 11.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2242.278954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.278954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.225641 (E_RNA) where: Base-Base interactions energy: -1562.974 where: short stacking energy: -678.257 Base-Backbone interact. energy: -1.896 local terms energy: -685.355029 where: bonds (distance) C4'-P energy: -102.637 bonds (distance) P-C4' energy: -126.647 flat angles C4'-P-C4' energy: -140.054 flat angles P-C4'-P energy: -105.359 tors. eta vs tors. theta energy: -210.658 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2077.044633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.044633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.345809 (E_RNA) where: Base-Base interactions energy: -1441.928 where: short stacking energy: -606.558 Base-Backbone interact. energy: -1.928 local terms energy: -644.490372 where: bonds (distance) C4'-P energy: -104.986 bonds (distance) P-C4' energy: -114.568 flat angles C4'-P-C4' energy: -146.294 flat angles P-C4'-P energy: -103.144 tors. eta vs tors. theta energy: -175.498 Dist. restrs. and SS energy: 11.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2024.732342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.371347 (E_RNA) where: Base-Base interactions energy: -1414.845 where: short stacking energy: -579.817 Base-Backbone interact. energy: -2.180 local terms energy: -619.346207 where: bonds (distance) C4'-P energy: -101.362 bonds (distance) P-C4' energy: -130.467 flat angles C4'-P-C4' energy: -130.622 flat angles P-C4'-P energy: -87.271 tors. eta vs tors. theta energy: -169.624 Dist. restrs. and SS energy: 11.639 (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: 106 Temperature: 1.150000 Total energy: -1950.611499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.611499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.301271 (E_RNA) where: Base-Base interactions energy: -1349.637 where: short stacking energy: -552.961 Base-Backbone interact. energy: 0.344 local terms energy: -606.008088 where: bonds (distance) C4'-P energy: -123.694 bonds (distance) P-C4' energy: -111.662 flat angles C4'-P-C4' energy: -122.078 flat angles P-C4'-P energy: -87.690 tors. eta vs tors. theta energy: -160.884 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1818.293148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.293148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.058366 (E_RNA) where: Base-Base interactions energy: -1242.664 where: short stacking energy: -521.452 Base-Backbone interact. energy: -4.787 local terms energy: -583.608038 where: bonds (distance) C4'-P energy: -109.323 bonds (distance) P-C4' energy: -126.676 flat angles C4'-P-C4' energy: -133.389 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -134.480 Dist. restrs. and SS energy: 12.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1711.469174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.469174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.985805 (E_RNA) where: Base-Base interactions energy: -1187.926 where: short stacking energy: -503.140 Base-Backbone interact. energy: 1.706 local terms energy: -538.765711 where: bonds (distance) C4'-P energy: -76.388 bonds (distance) P-C4' energy: -114.583 flat angles C4'-P-C4' energy: -124.221 flat angles P-C4'-P energy: -81.478 tors. eta vs tors. theta energy: -142.095 Dist. restrs. and SS energy: 13.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1688.486638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.486638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.503212 (E_RNA) where: Base-Base interactions energy: -1187.904 where: short stacking energy: -478.719 Base-Backbone interact. energy: -1.231 local terms energy: -514.368779 where: bonds (distance) C4'-P energy: -71.750 bonds (distance) P-C4' energy: -101.444 flat angles C4'-P-C4' energy: -127.091 flat angles P-C4'-P energy: -73.589 tors. eta vs tors. theta energy: -140.495 Dist. restrs. and SS energy: 15.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1534.066861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.066861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.617321 (E_RNA) where: Base-Base interactions energy: -1038.284 where: short stacking energy: -440.730 Base-Backbone interact. energy: -1.791 local terms energy: -514.542191 where: bonds (distance) C4'-P energy: -106.780 bonds (distance) P-C4' energy: -114.286 flat angles C4'-P-C4' energy: -112.617 flat angles P-C4'-P energy: -71.354 tors. eta vs tors. theta energy: -109.506 Dist. restrs. and SS energy: 20.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2324.667232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.667232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.905787 (E_RNA) where: Base-Base interactions energy: -1602.625 where: short stacking energy: -705.294 Base-Backbone interact. energy: -2.018 local terms energy: -729.262776 where: bonds (distance) C4'-P energy: -124.136 bonds (distance) P-C4' energy: -140.462 flat angles C4'-P-C4' energy: -152.932 flat angles P-C4'-P energy: -104.801 tors. eta vs tors. theta energy: -206.932 Dist. restrs. and SS energy: 9.239 (S_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: 107 Temperature: 0.950000 Total energy: -2289.120932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.120932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.716002 (E_RNA) where: Base-Base interactions energy: -1587.904 where: short stacking energy: -685.286 Base-Backbone interact. energy: -1.705 local terms energy: -708.107275 where: bonds (distance) C4'-P energy: -125.628 bonds (distance) P-C4' energy: -131.882 flat angles C4'-P-C4' energy: -141.423 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -213.787 Dist. restrs. and SS energy: 8.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2210.431346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.431346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.555186 (E_RNA) where: Base-Base interactions energy: -1526.571 where: short stacking energy: -671.351 Base-Backbone interact. energy: -1.339 local terms energy: -690.644405 where: bonds (distance) C4'-P energy: -111.017 bonds (distance) P-C4' energy: -128.173 flat angles C4'-P-C4' energy: -145.686 flat angles P-C4'-P energy: -96.093 tors. eta vs tors. theta energy: -209.674 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: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2082.768196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.768196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.499249 (E_RNA) where: Base-Base interactions energy: -1449.659 where: short stacking energy: -626.074 Base-Backbone interact. energy: 0.503 local terms energy: -646.342707 where: bonds (distance) C4'-P energy: -125.971 bonds (distance) P-C4' energy: -117.889 flat angles C4'-P-C4' energy: -124.864 flat angles P-C4'-P energy: -89.054 tors. eta vs tors. theta energy: -188.565 Dist. restrs. and SS energy: 12.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1989.172588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.172588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.494117 (E_RNA) where: Base-Base interactions energy: -1396.819 where: short stacking energy: -592.249 Base-Backbone interact. energy: -0.114 local terms energy: -604.560371 where: bonds (distance) C4'-P energy: -118.945 bonds (distance) P-C4' energy: -112.552 flat angles C4'-P-C4' energy: -130.402 flat angles P-C4'-P energy: -70.399 tors. eta vs tors. theta energy: -172.262 Dist. restrs. and SS energy: 12.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1930.794505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.794505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.110278 (E_RNA) where: Base-Base interactions energy: -1353.650 where: short stacking energy: -606.005 Base-Backbone interact. energy: -1.126 local terms energy: -584.334286 where: bonds (distance) C4'-P energy: -116.925 bonds (distance) P-C4' energy: -105.679 flat angles C4'-P-C4' energy: -122.974 flat angles P-C4'-P energy: -72.597 tors. eta vs tors. theta energy: -166.159 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1867.046526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.046526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.651981 (E_RNA) where: Base-Base interactions energy: -1313.276 where: short stacking energy: -560.577 Base-Backbone interact. energy: 0.996 local terms energy: -565.371974 where: bonds (distance) C4'-P energy: -94.194 bonds (distance) P-C4' energy: -118.781 flat angles C4'-P-C4' energy: -121.031 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -153.758 Dist. restrs. and SS energy: 10.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1760.647109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.647109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.220184 (E_RNA) where: Base-Base interactions energy: -1216.609 where: short stacking energy: -499.177 Base-Backbone interact. energy: -1.061 local terms energy: -557.550275 where: bonds (distance) C4'-P energy: -116.245 bonds (distance) P-C4' energy: -97.376 flat angles C4'-P-C4' energy: -111.076 flat angles P-C4'-P energy: -86.523 tors. eta vs tors. theta energy: -146.330 Dist. restrs. and SS energy: 14.573 (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: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1632.130782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.130782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.003168 (E_RNA) where: Base-Base interactions energy: -1133.064 where: short stacking energy: -477.066 Base-Backbone interact. energy: -0.114 local terms energy: -519.825728 where: bonds (distance) C4'-P energy: -93.167 bonds (distance) P-C4' energy: -108.613 flat angles C4'-P-C4' energy: -128.317 flat angles P-C4'-P energy: -65.992 tors. eta vs tors. theta energy: -123.736 Dist. restrs. and SS energy: 20.872 (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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1540.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.321871 (E_RNA) where: Base-Base interactions energy: -1048.225 where: short stacking energy: -461.628 Base-Backbone interact. energy: -1.084 local terms energy: -514.012154 where: bonds (distance) C4'-P energy: -95.836 bonds (distance) P-C4' energy: -107.448 flat angles C4'-P-C4' energy: -114.210 flat angles P-C4'-P energy: -72.871 tors. eta vs tors. theta energy: -123.648 Dist. restrs. and SS energy: 22.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2372.549887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.549887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.688715 (E_RNA) where: Base-Base interactions energy: -1649.240 where: short stacking energy: -709.689 Base-Backbone interact. energy: 0.910 local terms energy: -730.359194 where: bonds (distance) C4'-P energy: -125.962 bonds (distance) P-C4' energy: -135.804 flat angles C4'-P-C4' energy: -153.789 flat angles P-C4'-P energy: -95.354 tors. eta vs tors. theta energy: -219.450 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: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2279.192849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.192849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.115993 (E_RNA) where: Base-Base interactions energy: -1595.895 where: short stacking energy: -708.614 Base-Backbone interact. energy: -4.521 local terms energy: -685.699772 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -118.160 flat angles C4'-P-C4' energy: -148.991 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -210.579 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: 108 Temperature: 1.000000 Total energy: -2239.220292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.220292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.271484 (E_RNA) where: Base-Base interactions energy: -1549.989 where: short stacking energy: -695.455 Base-Backbone interact. energy: -1.978 local terms energy: -693.305141 where: bonds (distance) C4'-P energy: -111.424 bonds (distance) P-C4' energy: -121.801 flat angles C4'-P-C4' energy: -146.610 flat angles P-C4'-P energy: -84.437 tors. eta vs tors. theta energy: -229.033 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: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2123.570097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.570097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.292164 (E_RNA) where: Base-Base interactions energy: -1486.084 where: short stacking energy: -628.148 Base-Backbone interact. energy: -2.681 local terms energy: -643.526989 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -116.514 flat angles C4'-P-C4' energy: -136.334 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -191.029 Dist. restrs. and SS energy: 8.722 (S_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: -2053.870690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.870690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.457573 (E_RNA) where: Base-Base interactions energy: -1428.902 where: short stacking energy: -629.782 Base-Backbone interact. energy: -0.304 local terms energy: -637.251851 where: bonds (distance) C4'-P energy: -121.382 bonds (distance) P-C4' energy: -111.136 flat angles C4'-P-C4' energy: -134.974 flat angles P-C4'-P energy: -86.656 tors. eta vs tors. theta energy: -183.103 Dist. restrs. and SS energy: 12.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1916.565884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.565884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.452564 (E_RNA) where: Base-Base interactions energy: -1325.818 where: short stacking energy: -566.218 Base-Backbone interact. energy: -3.597 local terms energy: -593.038348 where: bonds (distance) C4'-P energy: -103.360 bonds (distance) P-C4' energy: -113.110 flat angles C4'-P-C4' energy: -114.972 flat angles P-C4'-P energy: -87.128 tors. eta vs tors. theta energy: -174.467 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1880.813792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.813792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.861932 (E_RNA) where: Base-Base interactions energy: -1323.564 where: short stacking energy: -546.834 Base-Backbone interact. energy: -3.691 local terms energy: -563.607304 where: bonds (distance) C4'-P energy: -116.403 bonds (distance) P-C4' energy: -118.870 flat angles C4'-P-C4' energy: -122.682 flat angles P-C4'-P energy: -57.386 tors. eta vs tors. theta energy: -148.265 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1763.249330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.249330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.781532 (E_RNA) where: Base-Base interactions energy: -1229.821 where: short stacking energy: -540.263 Base-Backbone interact. energy: -0.828 local terms energy: -541.132451 where: bonds (distance) C4'-P energy: -79.575 bonds (distance) P-C4' energy: -110.386 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -86.182 tors. eta vs tors. theta energy: -145.267 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1659.786644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.786644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.749967 (E_RNA) where: Base-Base interactions energy: -1179.451 where: short stacking energy: -502.101 Base-Backbone interact. energy: 1.179 local terms energy: -499.478227 where: bonds (distance) C4'-P energy: -86.781 bonds (distance) P-C4' energy: -103.057 flat angles C4'-P-C4' energy: -109.016 flat angles P-C4'-P energy: -65.303 tors. eta vs tors. theta energy: -135.321 Dist. restrs. and SS energy: 17.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1564.707764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.707764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.448952 (E_RNA) where: Base-Base interactions energy: -1087.636 where: short stacking energy: -443.360 Base-Backbone interact. energy: 1.605 local terms energy: -491.418370 where: bonds (distance) C4'-P energy: -92.239 bonds (distance) P-C4' energy: -100.177 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -70.478 tors. eta vs tors. theta energy: -116.507 Dist. restrs. and SS energy: 12.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2344.256243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.256243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.184874 (E_RNA) where: Base-Base interactions energy: -1617.375 where: short stacking energy: -692.591 Base-Backbone interact. energy: -1.876 local terms energy: -730.933755 where: bonds (distance) C4'-P energy: -120.939 bonds (distance) P-C4' energy: -142.842 flat angles C4'-P-C4' energy: -145.362 flat angles P-C4'-P energy: -107.754 tors. eta vs tors. theta energy: -214.036 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2249.476059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.476059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.932404 (E_RNA) where: Base-Base interactions energy: -1582.404 where: short stacking energy: -695.917 Base-Backbone interact. energy: -2.304 local terms energy: -671.224328 where: bonds (distance) C4'-P energy: -108.600 bonds (distance) P-C4' energy: -123.264 flat angles C4'-P-C4' energy: -136.311 flat angles P-C4'-P energy: -93.100 tors. eta vs tors. theta energy: -209.950 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: 109 Temperature: 1.000000 Total energy: -2235.441291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.441291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.456852 (E_RNA) where: Base-Base interactions energy: -1582.144 where: short stacking energy: -695.475 Base-Backbone interact. energy: -1.314 local terms energy: -657.998677 where: bonds (distance) C4'-P energy: -113.606 bonds (distance) P-C4' energy: -112.200 flat angles C4'-P-C4' energy: -131.751 flat angles P-C4'-P energy: -92.460 tors. eta vs tors. theta energy: -207.982 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: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2112.409675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.409675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.091428 (E_RNA) where: Base-Base interactions energy: -1484.986 where: short stacking energy: -615.542 Base-Backbone interact. energy: -0.521 local terms energy: -636.583675 where: bonds (distance) C4'-P energy: -122.152 bonds (distance) P-C4' energy: -109.982 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -81.608 tors. eta vs tors. theta energy: -185.247 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: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2039.158025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.158025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.742063 (E_RNA) where: Base-Base interactions energy: -1435.859 where: short stacking energy: -610.248 Base-Backbone interact. energy: -1.813 local terms energy: -613.070080 where: bonds (distance) C4'-P energy: -106.582 bonds (distance) P-C4' energy: -109.282 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -74.557 tors. eta vs tors. theta energy: -185.696 Dist. restrs. and SS energy: 11.584 (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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1921.004562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.004562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.783896 (E_RNA) where: Base-Base interactions energy: -1309.087 where: short stacking energy: -528.298 Base-Backbone interact. energy: 0.963 local terms energy: -618.659899 where: bonds (distance) C4'-P energy: -109.893 bonds (distance) P-C4' energy: -119.892 flat angles C4'-P-C4' energy: -130.186 flat angles P-C4'-P energy: -95.177 tors. eta vs tors. theta energy: -163.512 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: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1867.266070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.266070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.848715 (E_RNA) where: Base-Base interactions energy: -1323.056 where: short stacking energy: -559.075 Base-Backbone interact. energy: -2.360 local terms energy: -548.432673 where: bonds (distance) C4'-P energy: -110.851 bonds (distance) P-C4' energy: -94.280 flat angles C4'-P-C4' energy: -124.822 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -144.843 Dist. restrs. and SS energy: 6.583 (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: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1763.631622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.631622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.909269 (E_RNA) where: Base-Base interactions energy: -1250.349 where: short stacking energy: -520.751 Base-Backbone interact. energy: -1.773 local terms energy: -519.787676 where: bonds (distance) C4'-P energy: -93.449 bonds (distance) P-C4' energy: -94.881 flat angles C4'-P-C4' energy: -114.315 flat angles P-C4'-P energy: -81.433 tors. eta vs tors. theta energy: -135.710 Dist. restrs. and SS energy: 8.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1678.591272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.591272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.728483 (E_RNA) where: Base-Base interactions energy: -1203.908 where: short stacking energy: -511.272 Base-Backbone interact. energy: 1.632 local terms energy: -492.452072 where: bonds (distance) C4'-P energy: -84.881 bonds (distance) P-C4' energy: -90.682 flat angles C4'-P-C4' energy: -113.589 flat angles P-C4'-P energy: -72.056 tors. eta vs tors. theta energy: -131.244 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1591.540716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.540716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.408803 (E_RNA) where: Base-Base interactions energy: -1095.038 where: short stacking energy: -442.368 Base-Backbone interact. energy: 5.161 local terms energy: -521.532237 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -115.252 flat angles C4'-P-C4' energy: -111.591 flat angles P-C4'-P energy: -72.627 tors. eta vs tors. theta energy: -114.997 Dist. restrs. and SS energy: 19.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2317.568395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.568395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.585448 (E_RNA) where: Base-Base interactions energy: -1630.532 where: short stacking energy: -707.786 Base-Backbone interact. energy: -1.322 local terms energy: -693.731091 where: bonds (distance) C4'-P energy: -105.700 bonds (distance) P-C4' energy: -128.950 flat angles C4'-P-C4' energy: -156.179 flat angles P-C4'-P energy: -91.378 tors. eta vs tors. theta energy: -211.525 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2264.844020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.844020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.974168 (E_RNA) where: Base-Base interactions energy: -1568.413 where: short stacking energy: -683.714 Base-Backbone interact. energy: 0.800 local terms energy: -710.361399 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -123.062 flat angles C4'-P-C4' energy: -155.514 flat angles P-C4'-P energy: -109.221 tors. eta vs tors. theta energy: -200.406 Dist. restrs. and SS energy: 13.130 (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: 110 Temperature: 1.000000 Total energy: -2252.231769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.231769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.757336 (E_RNA) where: Base-Base interactions energy: -1573.161 where: short stacking energy: -695.712 Base-Backbone interact. energy: -1.567 local terms energy: -685.028735 where: bonds (distance) C4'-P energy: -118.264 bonds (distance) P-C4' energy: -125.155 flat angles C4'-P-C4' energy: -150.835 flat angles P-C4'-P energy: -85.524 tors. eta vs tors. theta energy: -205.251 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2121.278674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.278674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.589973 (E_RNA) where: Base-Base interactions energy: -1471.073 where: short stacking energy: -627.897 Base-Backbone interact. energy: 0.707 local terms energy: -658.224414 where: bonds (distance) C4'-P energy: -122.210 bonds (distance) P-C4' energy: -116.963 flat angles C4'-P-C4' energy: -140.097 flat angles P-C4'-P energy: -82.760 tors. eta vs tors. theta energy: -196.194 Dist. restrs. and SS energy: 7.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2039.794436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.794436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.865371 (E_RNA) where: Base-Base interactions energy: -1425.732 where: short stacking energy: -614.913 Base-Backbone interact. energy: 1.240 local terms energy: -623.373080 where: bonds (distance) C4'-P energy: -114.252 bonds (distance) P-C4' energy: -121.845 flat angles C4'-P-C4' energy: -124.485 flat angles P-C4'-P energy: -85.038 tors. eta vs tors. theta energy: -177.752 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1899.074902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.074902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.015473 (E_RNA) where: Base-Base interactions energy: -1314.336 where: short stacking energy: -540.206 Base-Backbone interact. energy: 1.346 local terms energy: -590.025535 where: bonds (distance) C4'-P energy: -123.126 bonds (distance) P-C4' energy: -96.258 flat angles C4'-P-C4' energy: -132.106 flat angles P-C4'-P energy: -84.526 tors. eta vs tors. theta energy: -154.009 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1851.391857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.391857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.307419 (E_RNA) where: Base-Base interactions energy: -1310.161 where: short stacking energy: -528.619 Base-Backbone interact. energy: -1.381 local terms energy: -552.765118 where: bonds (distance) C4'-P energy: -89.613 bonds (distance) P-C4' energy: -90.504 flat angles C4'-P-C4' energy: -130.712 flat angles P-C4'-P energy: -90.022 tors. eta vs tors. theta energy: -151.914 Dist. restrs. and SS energy: 12.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -1749.788569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.788569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.316472 (E_RNA) where: Base-Base interactions energy: -1237.486 where: short stacking energy: -511.244 Base-Backbone interact. energy: -0.033 local terms energy: -529.797833 where: bonds (distance) C4'-P energy: -99.257 bonds (distance) P-C4' energy: -100.013 flat angles C4'-P-C4' energy: -116.028 flat angles P-C4'-P energy: -81.004 tors. eta vs tors. theta energy: -133.497 Dist. restrs. and SS energy: 17.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1632.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.316327 (E_RNA) where: Base-Base interactions energy: -1145.358 where: short stacking energy: -476.407 Base-Backbone interact. energy: -3.504 local terms energy: -507.453891 where: bonds (distance) C4'-P energy: -89.710 bonds (distance) P-C4' energy: -99.041 flat angles C4'-P-C4' energy: -106.707 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -129.114 Dist. restrs. and SS energy: 23.752 (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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1625.095307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.095307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.681357 (E_RNA) where: Base-Base interactions energy: -1124.971 where: short stacking energy: -482.150 Base-Backbone interact. energy: -0.472 local terms energy: -523.238303 where: bonds (distance) C4'-P energy: -110.072 bonds (distance) P-C4' energy: -91.678 flat angles C4'-P-C4' energy: -114.463 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -133.030 Dist. restrs. and SS energy: 23.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2347.775157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.775157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.867645 (E_RNA) where: Base-Base interactions energy: -1631.633 where: short stacking energy: -694.174 Base-Backbone interact. energy: 0.938 local terms energy: -722.172590 where: bonds (distance) C4'-P energy: -124.358 bonds (distance) P-C4' energy: -135.860 flat angles C4'-P-C4' energy: -145.340 flat angles P-C4'-P energy: -100.436 tors. eta vs tors. theta energy: -216.178 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: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2242.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.240989 (E_RNA) where: Base-Base interactions energy: -1538.846 where: short stacking energy: -671.676 Base-Backbone interact. energy: -3.078 local terms energy: -708.316874 where: bonds (distance) C4'-P energy: -127.742 bonds (distance) P-C4' energy: -126.598 flat angles C4'-P-C4' energy: -145.237 flat angles P-C4'-P energy: -104.437 tors. eta vs tors. theta energy: -204.303 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2199.057246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.057246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.394090 (E_RNA) where: Base-Base interactions energy: -1522.460 where: short stacking energy: -667.872 Base-Backbone interact. energy: -2.717 local terms energy: -682.217269 where: bonds (distance) C4'-P energy: -134.556 bonds (distance) P-C4' energy: -121.305 flat angles C4'-P-C4' energy: -127.014 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -209.053 Dist. restrs. and SS energy: 8.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2101.711814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.711814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.356055 (E_RNA) where: Base-Base interactions energy: -1431.158 where: short stacking energy: -617.599 Base-Backbone interact. energy: -2.249 local terms energy: -676.949052 where: bonds (distance) C4'-P energy: -126.158 bonds (distance) P-C4' energy: -139.292 flat angles C4'-P-C4' energy: -139.717 flat angles P-C4'-P energy: -84.640 tors. eta vs tors. theta energy: -187.142 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2059.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.243340 (E_RNA) where: Base-Base interactions energy: -1446.230 where: short stacking energy: -612.557 Base-Backbone interact. energy: -0.939 local terms energy: -622.074762 where: bonds (distance) C4'-P energy: -116.170 bonds (distance) P-C4' energy: -111.101 flat angles C4'-P-C4' energy: -126.342 flat angles P-C4'-P energy: -91.201 tors. eta vs tors. theta energy: -177.261 Dist. restrs. and SS energy: 9.432 (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: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1908.489657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.489657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.718181 (E_RNA) where: Base-Base interactions energy: -1332.904 where: short stacking energy: -559.291 Base-Backbone interact. energy: -4.120 local terms energy: -589.693948 where: bonds (distance) C4'-P energy: -103.471 bonds (distance) P-C4' energy: -121.292 flat angles C4'-P-C4' energy: -126.282 flat angles P-C4'-P energy: -83.414 tors. eta vs tors. theta energy: -155.234 Dist. restrs. and SS energy: 18.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1866.810990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.810990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.229997 (E_RNA) where: Base-Base interactions energy: -1293.433 where: short stacking energy: -556.812 Base-Backbone interact. energy: 5.053 local terms energy: -589.850226 where: bonds (distance) C4'-P energy: -107.038 bonds (distance) P-C4' energy: -114.372 flat angles C4'-P-C4' energy: -121.224 flat angles P-C4'-P energy: -86.339 tors. eta vs tors. theta energy: -160.877 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1754.873750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.873750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.485836 (E_RNA) where: Base-Base interactions energy: -1194.624 where: short stacking energy: -505.625 Base-Backbone interact. energy: 4.816 local terms energy: -577.677806 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -121.028 flat angles C4'-P-C4' energy: -123.190 flat angles P-C4'-P energy: -90.663 tors. eta vs tors. theta energy: -148.820 Dist. restrs. and SS energy: 12.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1653.985314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.985314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.147926 (E_RNA) where: Base-Base interactions energy: -1172.388 where: short stacking energy: -478.780 Base-Backbone interact. energy: -2.515 local terms energy: -495.245601 where: bonds (distance) C4'-P energy: -94.023 bonds (distance) P-C4' energy: -96.011 flat angles C4'-P-C4' energy: -100.634 flat angles P-C4'-P energy: -75.907 tors. eta vs tors. theta energy: -128.670 Dist. restrs. and SS energy: 16.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1606.327730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.327730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.945694 (E_RNA) where: Base-Base interactions energy: -1127.762 where: short stacking energy: -458.093 Base-Backbone interact. energy: 2.471 local terms energy: -504.655399 where: bonds (distance) C4'-P energy: -92.146 bonds (distance) P-C4' energy: -112.878 flat angles C4'-P-C4' energy: -117.297 flat angles P-C4'-P energy: -59.985 tors. eta vs tors. theta energy: -122.351 Dist. restrs. and SS energy: 23.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2334.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.020270 (E_RNA) where: Base-Base interactions energy: -1624.104 where: short stacking energy: -701.627 Base-Backbone interact. energy: -3.602 local terms energy: -711.313929 where: bonds (distance) C4'-P energy: -134.416 bonds (distance) P-C4' energy: -115.020 flat angles C4'-P-C4' energy: -151.809 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -209.941 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2254.394887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.394887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.718757 (E_RNA) where: Base-Base interactions energy: -1565.958 where: short stacking energy: -686.784 Base-Backbone interact. energy: 1.691 local terms energy: -701.451453 where: bonds (distance) C4'-P energy: -120.095 bonds (distance) P-C4' energy: -125.263 flat angles C4'-P-C4' energy: -143.987 flat angles P-C4'-P energy: -103.337 tors. eta vs tors. theta energy: -208.770 Dist. restrs. and SS energy: 11.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2183.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.129702 (E_RNA) where: Base-Base interactions energy: -1539.131 where: short stacking energy: -694.218 Base-Backbone interact. energy: -0.578 local terms energy: -649.420897 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -111.138 flat angles C4'-P-C4' energy: -132.595 flat angles P-C4'-P energy: -97.840 tors. eta vs tors. theta energy: -189.278 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2086.043712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.043712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.294052 (E_RNA) where: Base-Base interactions energy: -1456.475 where: short stacking energy: -634.624 Base-Backbone interact. energy: -0.336 local terms energy: -639.483665 where: bonds (distance) C4'-P energy: -103.847 bonds (distance) P-C4' energy: -119.282 flat angles C4'-P-C4' energy: -139.010 flat angles P-C4'-P energy: -86.766 tors. eta vs tors. theta energy: -190.579 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2063.117933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.117933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.137072 (E_RNA) where: Base-Base interactions energy: -1449.753 where: short stacking energy: -620.327 Base-Backbone interact. energy: -2.040 local terms energy: -622.343375 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -122.131 flat angles C4'-P-C4' energy: -138.041 flat angles P-C4'-P energy: -89.920 tors. eta vs tors. theta energy: -175.803 Dist. restrs. and SS energy: 11.019 (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: 112 Temperature: 1.150000 Total energy: -1936.430187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.430187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.526525 (E_RNA) where: Base-Base interactions energy: -1338.768 where: short stacking energy: -561.582 Base-Backbone interact. energy: 1.032 local terms energy: -612.790918 where: bonds (distance) C4'-P energy: -129.380 bonds (distance) P-C4' energy: -112.093 flat angles C4'-P-C4' energy: -136.511 flat angles P-C4'-P energy: -80.823 tors. eta vs tors. theta energy: -153.983 Dist. restrs. and SS energy: 14.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1821.315323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.315323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.694506 (E_RNA) where: Base-Base interactions energy: -1278.882 where: short stacking energy: -545.508 Base-Backbone interact. energy: -1.572 local terms energy: -547.240740 where: bonds (distance) C4'-P energy: -102.787 bonds (distance) P-C4' energy: -126.141 flat angles C4'-P-C4' energy: -105.064 flat angles P-C4'-P energy: -73.396 tors. eta vs tors. theta energy: -139.853 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1711.946538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.946538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.252602 (E_RNA) where: Base-Base interactions energy: -1193.341 where: short stacking energy: -498.647 Base-Backbone interact. energy: -0.126 local terms energy: -528.785294 where: bonds (distance) C4'-P energy: -93.437 bonds (distance) P-C4' energy: -111.423 flat angles C4'-P-C4' energy: -124.903 flat angles P-C4'-P energy: -68.427 tors. eta vs tors. theta energy: -130.596 Dist. restrs. and SS energy: 10.306 (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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1703.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.587378 (E_RNA) where: Base-Base interactions energy: -1202.761 where: short stacking energy: -513.720 Base-Backbone interact. energy: -1.912 local terms energy: -521.914764 where: bonds (distance) C4'-P energy: -81.119 bonds (distance) P-C4' energy: -101.969 flat angles C4'-P-C4' energy: -119.314 flat angles P-C4'-P energy: -82.544 tors. eta vs tors. theta energy: -136.969 Dist. restrs. and SS energy: 22.708 (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: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1714.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.398554 (E_RNA) where: Base-Base interactions energy: -1177.434 where: short stacking energy: -498.911 Base-Backbone interact. energy: -3.209 local terms energy: -550.756064 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -110.020 flat angles C4'-P-C4' energy: -120.719 flat angles P-C4'-P energy: -82.964 tors. eta vs tors. theta energy: -143.878 Dist. restrs. and SS energy: 16.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2348.122164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.122164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.690349 (E_RNA) where: Base-Base interactions energy: -1648.873 where: short stacking energy: -711.998 Base-Backbone interact. energy: -1.096 local terms energy: -705.720797 where: bonds (distance) C4'-P energy: -133.971 bonds (distance) P-C4' energy: -123.107 flat angles C4'-P-C4' energy: -134.216 flat angles P-C4'-P energy: -103.067 tors. eta vs tors. theta energy: -211.359 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2221.738524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.738524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.084499 (E_RNA) where: Base-Base interactions energy: -1545.849 where: short stacking energy: -681.513 Base-Backbone interact. energy: -0.485 local terms energy: -683.750006 where: bonds (distance) C4'-P energy: -127.825 bonds (distance) P-C4' energy: -125.699 flat angles C4'-P-C4' energy: -136.489 flat angles P-C4'-P energy: -95.823 tors. eta vs tors. theta energy: -197.914 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2169.029789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.029789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.940079 (E_RNA) where: Base-Base interactions energy: -1508.912 where: short stacking energy: -652.031 Base-Backbone interact. energy: 0.726 local terms energy: -666.754522 where: bonds (distance) C4'-P energy: -132.898 bonds (distance) P-C4' energy: -121.913 flat angles C4'-P-C4' energy: -131.667 flat angles P-C4'-P energy: -82.675 tors. eta vs tors. theta energy: -197.602 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2124.760274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.760274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.343888 (E_RNA) where: Base-Base interactions energy: -1491.733 where: short stacking energy: -635.046 Base-Backbone interact. energy: -3.996 local terms energy: -639.614677 where: bonds (distance) C4'-P energy: -113.510 bonds (distance) P-C4' energy: -115.537 flat angles C4'-P-C4' energy: -125.811 flat angles P-C4'-P energy: -91.647 tors. eta vs tors. theta energy: -193.110 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2016.630255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.630255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.354258 (E_RNA) where: Base-Base interactions energy: -1390.992 where: short stacking energy: -595.896 Base-Backbone interact. energy: -2.377 local terms energy: -630.985802 where: bonds (distance) C4'-P energy: -116.232 bonds (distance) P-C4' energy: -133.989 flat angles C4'-P-C4' energy: -133.349 flat angles P-C4'-P energy: -87.267 tors. eta vs tors. theta energy: -160.149 Dist. restrs. and SS energy: 7.724 (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: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1935.326362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.326362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.534417 (E_RNA) where: Base-Base interactions energy: -1357.038 where: short stacking energy: -588.361 Base-Backbone interact. energy: -2.144 local terms energy: -586.352926 where: bonds (distance) C4'-P energy: -116.472 bonds (distance) P-C4' energy: -98.715 flat angles C4'-P-C4' energy: -130.404 flat angles P-C4'-P energy: -74.281 tors. eta vs tors. theta energy: -166.480 Dist. restrs. and SS energy: 10.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1826.782356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.782356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.345780 (E_RNA) where: Base-Base interactions energy: -1287.559 where: short stacking energy: -541.897 Base-Backbone interact. energy: -3.364 local terms energy: -544.422695 where: bonds (distance) C4'-P energy: -101.561 bonds (distance) P-C4' energy: -105.075 flat angles C4'-P-C4' energy: -122.165 flat angles P-C4'-P energy: -68.805 tors. eta vs tors. theta energy: -146.817 Dist. restrs. and SS energy: 8.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1745.203143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.203143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.037603 (E_RNA) where: Base-Base interactions energy: -1225.232 where: short stacking energy: -525.596 Base-Backbone interact. energy: 0.842 local terms energy: -536.648000 where: bonds (distance) C4'-P energy: -95.983 bonds (distance) P-C4' energy: -93.093 flat angles C4'-P-C4' energy: -121.194 flat angles P-C4'-P energy: -85.535 tors. eta vs tors. theta energy: -140.844 Dist. restrs. and SS energy: 15.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1640.464319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.464319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.406730 (E_RNA) where: Base-Base interactions energy: -1140.814 where: short stacking energy: -476.700 Base-Backbone interact. energy: 0.504 local terms energy: -512.096303 where: bonds (distance) C4'-P energy: -92.576 bonds (distance) P-C4' energy: -108.462 flat angles C4'-P-C4' energy: -115.939 flat angles P-C4'-P energy: -72.230 tors. eta vs tors. theta energy: -122.889 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1644.271018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.271018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.695291 (E_RNA) where: Base-Base interactions energy: -1140.133 where: short stacking energy: -486.291 Base-Backbone interact. energy: -1.640 local terms energy: -525.921599 where: bonds (distance) C4'-P energy: -94.163 bonds (distance) P-C4' energy: -118.946 flat angles C4'-P-C4' energy: -102.573 flat angles P-C4'-P energy: -76.303 tors. eta vs tors. theta energy: -133.936 Dist. restrs. and SS energy: 23.424 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2342.497766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.497766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.139661 (E_RNA) where: Base-Base interactions energy: -1623.376 where: short stacking energy: -702.846 Base-Backbone interact. energy: 1.313 local terms energy: -728.077262 where: bonds (distance) C4'-P energy: -109.282 bonds (distance) P-C4' energy: -141.845 flat angles C4'-P-C4' energy: -148.448 flat angles P-C4'-P energy: -105.130 tors. eta vs tors. theta energy: -223.372 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: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2268.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.223957 (E_RNA) where: Base-Base interactions energy: -1558.538 where: short stacking energy: -679.756 Base-Backbone interact. energy: -0.573 local terms energy: -718.113123 where: bonds (distance) C4'-P energy: -120.636 bonds (distance) P-C4' energy: -137.425 flat angles C4'-P-C4' energy: -141.466 flat angles P-C4'-P energy: -103.787 tors. eta vs tors. theta energy: -214.800 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2212.258419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.258419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.033485 (E_RNA) where: Base-Base interactions energy: -1516.971 where: short stacking energy: -679.421 Base-Backbone interact. energy: -0.367 local terms energy: -701.694857 where: bonds (distance) C4'-P energy: -122.901 bonds (distance) P-C4' energy: -121.050 flat angles C4'-P-C4' energy: -149.484 flat angles P-C4'-P energy: -97.680 tors. eta vs tors. theta energy: -210.581 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2080.546879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.546879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.249345 (E_RNA) where: Base-Base interactions energy: -1442.093 where: short stacking energy: -616.745 Base-Backbone interact. energy: -2.773 local terms energy: -651.383702 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -131.881 flat angles C4'-P-C4' energy: -127.896 flat angles P-C4'-P energy: -102.026 tors. eta vs tors. theta energy: -177.019 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2016.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.588126 (E_RNA) where: Base-Base interactions energy: -1388.480 where: short stacking energy: -613.821 Base-Backbone interact. energy: 0.123 local terms energy: -638.231191 where: bonds (distance) C4'-P energy: -104.679 bonds (distance) P-C4' energy: -124.066 flat angles C4'-P-C4' energy: -124.244 flat angles P-C4'-P energy: -96.502 tors. eta vs tors. theta energy: -188.741 Dist. restrs. and SS energy: 10.370 (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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1939.720429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.720429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.633393 (E_RNA) where: Base-Base interactions energy: -1369.747 where: short stacking energy: -576.846 Base-Backbone interact. energy: -1.253 local terms energy: -578.632919 where: bonds (distance) C4'-P energy: -102.797 bonds (distance) P-C4' energy: -113.496 flat angles C4'-P-C4' energy: -138.418 flat angles P-C4'-P energy: -63.521 tors. eta vs tors. theta energy: -160.401 Dist. restrs. and SS energy: 9.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1848.057183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.057183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.933261 (E_RNA) where: Base-Base interactions energy: -1289.801 where: short stacking energy: -562.430 Base-Backbone interact. energy: 1.604 local terms energy: -569.736703 where: bonds (distance) C4'-P energy: -124.974 bonds (distance) P-C4' energy: -95.336 flat angles C4'-P-C4' energy: -116.877 flat angles P-C4'-P energy: -70.279 tors. eta vs tors. theta energy: -162.271 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1728.907573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.907573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.756287 (E_RNA) where: Base-Base interactions energy: -1211.824 where: short stacking energy: -483.205 Base-Backbone interact. energy: -0.496 local terms energy: -532.436611 where: bonds (distance) C4'-P energy: -110.336 bonds (distance) P-C4' energy: -104.220 flat angles C4'-P-C4' energy: -117.528 flat angles P-C4'-P energy: -74.793 tors. eta vs tors. theta energy: -125.560 Dist. restrs. and SS energy: 15.849 (S_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: 114 Temperature: 1.300000 Total energy: -1725.065062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.065062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.759283 (E_RNA) where: Base-Base interactions energy: -1217.614 where: short stacking energy: -497.761 Base-Backbone interact. energy: -0.382 local terms energy: -520.763077 where: bonds (distance) C4'-P energy: -113.774 bonds (distance) P-C4' energy: -102.307 flat angles C4'-P-C4' energy: -103.902 flat angles P-C4'-P energy: -69.479 tors. eta vs tors. theta energy: -131.301 Dist. restrs. and SS energy: 13.694 (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: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1598.798702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.798702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.651855 (E_RNA) where: Base-Base interactions energy: -1120.330 where: short stacking energy: -454.593 Base-Backbone interact. energy: -1.171 local terms energy: -493.151454 where: bonds (distance) C4'-P energy: -84.082 bonds (distance) P-C4' energy: -99.203 flat angles C4'-P-C4' energy: -119.129 flat angles P-C4'-P energy: -67.451 tors. eta vs tors. theta energy: -123.286 Dist. restrs. and SS energy: 15.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2337.573672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.573672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.550342 (E_RNA) where: Base-Base interactions energy: -1632.565 where: short stacking energy: -711.037 Base-Backbone interact. energy: -4.298 local terms energy: -711.687102 where: bonds (distance) C4'-P energy: -111.385 bonds (distance) P-C4' energy: -126.528 flat angles C4'-P-C4' energy: -158.586 flat angles P-C4'-P energy: -99.497 tors. eta vs tors. theta energy: -215.691 Dist. restrs. and SS energy: 10.977 (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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2283.016659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.016659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.292109 (E_RNA) where: Base-Base interactions energy: -1594.660 where: short stacking energy: -704.313 Base-Backbone interact. energy: 0.362 local terms energy: -706.993634 where: bonds (distance) C4'-P energy: -129.511 bonds (distance) P-C4' energy: -131.682 flat angles C4'-P-C4' energy: -143.695 flat angles P-C4'-P energy: -94.442 tors. eta vs tors. theta energy: -207.664 Dist. restrs. and SS energy: 18.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2214.745239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.745239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.662321 (E_RNA) where: Base-Base interactions energy: -1551.453 where: short stacking energy: -675.646 Base-Backbone interact. energy: 1.993 local terms energy: -673.201712 where: bonds (distance) C4'-P energy: -113.936 bonds (distance) P-C4' energy: -112.046 flat angles C4'-P-C4' energy: -143.433 flat angles P-C4'-P energy: -104.741 tors. eta vs tors. theta energy: -199.046 Dist. restrs. and SS energy: 7.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2130.588380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.588380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.929027 (E_RNA) where: Base-Base interactions energy: -1458.816 where: short stacking energy: -614.426 Base-Backbone interact. energy: -1.485 local terms energy: -681.628016 where: bonds (distance) C4'-P energy: -125.470 bonds (distance) P-C4' energy: -122.108 flat angles C4'-P-C4' energy: -143.258 flat angles P-C4'-P energy: -99.686 tors. eta vs tors. theta energy: -191.107 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2012.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.869761 (E_RNA) where: Base-Base interactions energy: -1394.365 where: short stacking energy: -617.112 Base-Backbone interact. energy: -2.384 local terms energy: -627.121237 where: bonds (distance) C4'-P energy: -113.868 bonds (distance) P-C4' energy: -112.086 flat angles C4'-P-C4' energy: -126.482 flat angles P-C4'-P energy: -97.314 tors. eta vs tors. theta energy: -177.370 Dist. restrs. and SS energy: 11.380 (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: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1923.839975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.839975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.014739 (E_RNA) where: Base-Base interactions energy: -1324.565 where: short stacking energy: -551.976 Base-Backbone interact. energy: -0.167 local terms energy: -606.283204 where: bonds (distance) C4'-P energy: -102.075 bonds (distance) P-C4' energy: -128.031 flat angles C4'-P-C4' energy: -133.403 flat angles P-C4'-P energy: -86.624 tors. eta vs tors. theta energy: -156.150 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1885.275494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.275494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.797379 (E_RNA) where: Base-Base interactions energy: -1314.892 where: short stacking energy: -554.711 Base-Backbone interact. energy: -0.770 local terms energy: -576.135606 where: bonds (distance) C4'-P energy: -110.275 bonds (distance) P-C4' energy: -94.506 flat angles C4'-P-C4' energy: -135.137 flat angles P-C4'-P energy: -81.850 tors. eta vs tors. theta energy: -154.368 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: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1691.465372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.465372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.899983 (E_RNA) where: Base-Base interactions energy: -1191.328 where: short stacking energy: -481.161 Base-Backbone interact. energy: 2.016 local terms energy: -521.587831 where: bonds (distance) C4'-P energy: -103.037 bonds (distance) P-C4' energy: -97.656 flat angles C4'-P-C4' energy: -117.231 flat angles P-C4'-P energy: -80.291 tors. eta vs tors. theta energy: -123.373 Dist. restrs. and SS energy: 19.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1683.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.125482 (E_RNA) where: Base-Base interactions energy: -1181.611 where: short stacking energy: -527.853 Base-Backbone interact. energy: -1.482 local terms energy: -521.033168 where: bonds (distance) C4'-P energy: -88.607 bonds (distance) P-C4' energy: -95.694 flat angles C4'-P-C4' energy: -121.164 flat angles P-C4'-P energy: -76.322 tors. eta vs tors. theta energy: -139.245 Dist. restrs. and SS energy: 20.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1620.775073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.775073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.936791 (E_RNA) where: Base-Base interactions energy: -1138.787 where: short stacking energy: -463.972 Base-Backbone interact. energy: 7.491 local terms energy: -501.640698 where: bonds (distance) C4'-P energy: -110.690 bonds (distance) P-C4' energy: -97.499 flat angles C4'-P-C4' energy: -111.599 flat angles P-C4'-P energy: -71.136 tors. eta vs tors. theta energy: -110.716 Dist. restrs. and SS energy: 12.162 (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: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2360.722899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.722899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.547538 (E_RNA) where: Base-Base interactions energy: -1649.596 where: short stacking energy: -717.903 Base-Backbone interact. energy: -3.629 local terms energy: -715.323027 where: bonds (distance) C4'-P energy: -144.212 bonds (distance) P-C4' energy: -115.249 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -99.730 tors. eta vs tors. theta energy: -214.542 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2259.131631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.131631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.762556 (E_RNA) where: Base-Base interactions energy: -1570.614 where: short stacking energy: -689.458 Base-Backbone interact. energy: 2.225 local terms energy: -701.373751 where: bonds (distance) C4'-P energy: -120.522 bonds (distance) P-C4' energy: -123.323 flat angles C4'-P-C4' energy: -144.194 flat angles P-C4'-P energy: -101.082 tors. eta vs tors. theta energy: -212.253 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2181.751508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.751508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.372858 (E_RNA) where: Base-Base interactions energy: -1507.335 where: short stacking energy: -662.276 Base-Backbone interact. energy: 3.320 local terms energy: -683.356915 where: bonds (distance) C4'-P energy: -123.372 bonds (distance) P-C4' energy: -132.090 flat angles C4'-P-C4' energy: -142.740 flat angles P-C4'-P energy: -82.760 tors. eta vs tors. theta energy: -202.394 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2093.319085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.319085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.683057 (E_RNA) where: Base-Base interactions energy: -1458.217 where: short stacking energy: -644.885 Base-Backbone interact. energy: -1.573 local terms energy: -648.893321 where: bonds (distance) C4'-P energy: -108.800 bonds (distance) P-C4' energy: -124.690 flat angles C4'-P-C4' energy: -139.449 flat angles P-C4'-P energy: -96.145 tors. eta vs tors. theta energy: -179.810 Dist. restrs. and SS energy: 15.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2017.265020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.265020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.218119 (E_RNA) where: Base-Base interactions energy: -1413.773 where: short stacking energy: -614.212 Base-Backbone interact. energy: -1.439 local terms energy: -612.005855 where: bonds (distance) C4'-P energy: -101.971 bonds (distance) P-C4' energy: -106.256 flat angles C4'-P-C4' energy: -145.794 flat angles P-C4'-P energy: -73.795 tors. eta vs tors. theta energy: -184.190 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: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1946.457511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.457511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.047332 (E_RNA) where: Base-Base interactions energy: -1315.748 where: short stacking energy: -584.841 Base-Backbone interact. energy: -2.814 local terms energy: -638.485169 where: bonds (distance) C4'-P energy: -117.205 bonds (distance) P-C4' energy: -126.097 flat angles C4'-P-C4' energy: -133.382 flat angles P-C4'-P energy: -96.501 tors. eta vs tors. theta energy: -165.300 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1908.333625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.333625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.811045 (E_RNA) where: Base-Base interactions energy: -1335.034 where: short stacking energy: -552.173 Base-Backbone interact. energy: 3.767 local terms energy: -595.544208 where: bonds (distance) C4'-P energy: -115.664 bonds (distance) P-C4' energy: -105.632 flat angles C4'-P-C4' energy: -134.618 flat angles P-C4'-P energy: -81.109 tors. eta vs tors. theta energy: -158.521 Dist. restrs. and SS energy: 18.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1746.794894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.794894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.338308 (E_RNA) where: Base-Base interactions energy: -1235.809 where: short stacking energy: -518.133 Base-Backbone interact. energy: -4.042 local terms energy: -520.487464 where: bonds (distance) C4'-P energy: -107.783 bonds (distance) P-C4' energy: -91.825 flat angles C4'-P-C4' energy: -118.143 flat angles P-C4'-P energy: -74.564 tors. eta vs tors. theta energy: -128.172 Dist. restrs. and SS energy: 13.543 (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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1701.562710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.562710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.843610 (E_RNA) where: Base-Base interactions energy: -1210.530 where: short stacking energy: -492.748 Base-Backbone interact. energy: 0.488 local terms energy: -508.801353 where: bonds (distance) C4'-P energy: -98.964 bonds (distance) P-C4' energy: -91.539 flat angles C4'-P-C4' energy: -128.945 flat angles P-C4'-P energy: -52.353 tors. eta vs tors. theta energy: -137.001 Dist. restrs. and SS energy: 17.281 (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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1585.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.091638 (E_RNA) where: Base-Base interactions energy: -1128.517 where: short stacking energy: -466.461 Base-Backbone interact. energy: -0.883 local terms energy: -470.691382 where: bonds (distance) C4'-P energy: -113.863 bonds (distance) P-C4' energy: -87.463 flat angles C4'-P-C4' energy: -104.612 flat angles P-C4'-P energy: -50.057 tors. eta vs tors. theta energy: -114.698 Dist. restrs. and SS energy: 14.624 (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: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2345.761111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.761111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.500421 (E_RNA) where: Base-Base interactions energy: -1641.799 where: short stacking energy: -706.722 Base-Backbone interact. energy: 0.012 local terms energy: -713.712980 where: bonds (distance) C4'-P energy: -124.265 bonds (distance) P-C4' energy: -129.333 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -105.935 tors. eta vs tors. theta energy: -202.603 Dist. restrs. and SS energy: 9.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2285.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.199962 (E_RNA) where: Base-Base interactions energy: -1584.584 where: short stacking energy: -680.019 Base-Backbone interact. energy: -2.194 local terms energy: -707.421712 where: bonds (distance) C4'-P energy: -132.145 bonds (distance) P-C4' energy: -122.634 flat angles C4'-P-C4' energy: -149.489 flat angles P-C4'-P energy: -100.973 tors. eta vs tors. theta energy: -202.181 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2175.372279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.372279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.179070 (E_RNA) where: Base-Base interactions energy: -1500.600 where: short stacking energy: -656.952 Base-Backbone interact. energy: 0.915 local terms energy: -682.494210 where: bonds (distance) C4'-P energy: -125.758 bonds (distance) P-C4' energy: -127.630 flat angles C4'-P-C4' energy: -147.588 flat angles P-C4'-P energy: -84.539 tors. eta vs tors. theta energy: -196.980 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2095.883061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.883061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.968700 (E_RNA) where: Base-Base interactions energy: -1433.724 where: short stacking energy: -619.913 Base-Backbone interact. energy: -1.032 local terms energy: -670.212927 where: bonds (distance) C4'-P energy: -121.763 bonds (distance) P-C4' energy: -121.969 flat angles C4'-P-C4' energy: -143.592 flat angles P-C4'-P energy: -95.752 tors. eta vs tors. theta energy: -187.137 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2011.573063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.573063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.708892 (E_RNA) where: Base-Base interactions energy: -1392.457 where: short stacking energy: -596.954 Base-Backbone interact. energy: -2.164 local terms energy: -627.087764 where: bonds (distance) C4'-P energy: -119.518 bonds (distance) P-C4' energy: -115.836 flat angles C4'-P-C4' energy: -130.973 flat angles P-C4'-P energy: -84.003 tors. eta vs tors. theta energy: -176.758 Dist. restrs. and SS energy: 10.136 (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: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1907.895479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.895479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.946925 (E_RNA) where: Base-Base interactions energy: -1335.983 where: short stacking energy: -554.641 Base-Backbone interact. energy: 2.213 local terms energy: -586.176974 where: bonds (distance) C4'-P energy: -102.898 bonds (distance) P-C4' energy: -115.100 flat angles C4'-P-C4' energy: -135.303 flat angles P-C4'-P energy: -75.167 tors. eta vs tors. theta energy: -157.709 Dist. restrs. and SS energy: 12.051 (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: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -1854.482522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.482522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.567040 (E_RNA) where: Base-Base interactions energy: -1284.418 where: short stacking energy: -576.146 Base-Backbone interact. energy: -2.079 local terms energy: -576.070551 where: bonds (distance) C4'-P energy: -99.764 bonds (distance) P-C4' energy: -108.575 flat angles C4'-P-C4' energy: -126.614 flat angles P-C4'-P energy: -71.661 tors. eta vs tors. theta energy: -169.457 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1780.689206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.689206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.993224 (E_RNA) where: Base-Base interactions energy: -1250.138 where: short stacking energy: -545.047 Base-Backbone interact. energy: -2.026 local terms energy: -544.829121 where: bonds (distance) C4'-P energy: -98.092 bonds (distance) P-C4' energy: -66.042 flat angles C4'-P-C4' energy: -134.540 flat angles P-C4'-P energy: -78.194 tors. eta vs tors. theta energy: -167.961 Dist. restrs. and SS energy: 16.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1702.138668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.138668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.196829 (E_RNA) where: Base-Base interactions energy: -1198.825 where: short stacking energy: -508.898 Base-Backbone interact. energy: -1.879 local terms energy: -513.492888 where: bonds (distance) C4'-P energy: -103.076 bonds (distance) P-C4' energy: -98.744 flat angles C4'-P-C4' energy: -114.969 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -132.470 Dist. restrs. and SS energy: 12.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1598.575239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.575239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.465008 (E_RNA) where: Base-Base interactions energy: -1142.778 where: short stacking energy: -482.121 Base-Backbone interact. energy: 0.680 local terms energy: -475.367204 where: bonds (distance) C4'-P energy: -83.888 bonds (distance) P-C4' energy: -113.337 flat angles C4'-P-C4' energy: -104.279 flat angles P-C4'-P energy: -53.346 tors. eta vs tors. theta energy: -120.517 Dist. restrs. and SS energy: 18.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2347.503732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.503732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.652936 (E_RNA) where: Base-Base interactions energy: -1616.269 where: short stacking energy: -703.622 Base-Backbone interact. energy: -0.992 local terms energy: -740.391721 where: bonds (distance) C4'-P energy: -129.584 bonds (distance) P-C4' energy: -133.706 flat angles C4'-P-C4' energy: -153.475 flat angles P-C4'-P energy: -109.474 tors. eta vs tors. theta energy: -214.152 Dist. restrs. and SS energy: 10.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2289.420607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.420607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.963691 (E_RNA) where: Base-Base interactions energy: -1590.491 where: short stacking energy: -688.219 Base-Backbone interact. energy: -2.192 local terms energy: -707.280930 where: bonds (distance) C4'-P energy: -126.735 bonds (distance) P-C4' energy: -117.972 flat angles C4'-P-C4' energy: -149.519 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -211.897 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2219.412569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.412569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.264992 (E_RNA) where: Base-Base interactions energy: -1537.375 where: short stacking energy: -679.127 Base-Backbone interact. energy: -1.291 local terms energy: -686.599674 where: bonds (distance) C4'-P energy: -117.438 bonds (distance) P-C4' energy: -120.513 flat angles C4'-P-C4' energy: -147.944 flat angles P-C4'-P energy: -99.331 tors. eta vs tors. theta energy: -201.373 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: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2087.714178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.714178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.142335 (E_RNA) where: Base-Base interactions energy: -1453.238 where: short stacking energy: -647.748 Base-Backbone interact. energy: -0.210 local terms energy: -643.694555 where: bonds (distance) C4'-P energy: -114.109 bonds (distance) P-C4' energy: -108.279 flat angles C4'-P-C4' energy: -131.696 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -197.534 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2025.064283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.064283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.075268 (E_RNA) where: Base-Base interactions energy: -1394.755 where: short stacking energy: -596.979 Base-Backbone interact. energy: -0.843 local terms energy: -640.477403 where: bonds (distance) C4'-P energy: -106.353 bonds (distance) P-C4' energy: -118.654 flat angles C4'-P-C4' energy: -139.537 flat angles P-C4'-P energy: -90.853 tors. eta vs tors. theta energy: -185.080 Dist. restrs. and SS energy: 11.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1925.142635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.142635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.147771 (E_RNA) where: Base-Base interactions energy: -1348.239 where: short stacking energy: -571.973 Base-Backbone interact. energy: -0.890 local terms energy: -590.019004 where: bonds (distance) C4'-P energy: -114.348 bonds (distance) P-C4' energy: -99.032 flat angles C4'-P-C4' energy: -137.686 flat angles P-C4'-P energy: -74.499 tors. eta vs tors. theta energy: -164.453 Dist. restrs. and SS energy: 14.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1878.745002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.745002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.477434 (E_RNA) where: Base-Base interactions energy: -1329.953 where: short stacking energy: -536.411 Base-Backbone interact. energy: 0.398 local terms energy: -556.922970 where: bonds (distance) C4'-P energy: -100.206 bonds (distance) P-C4' energy: -107.786 flat angles C4'-P-C4' energy: -117.277 flat angles P-C4'-P energy: -73.341 tors. eta vs tors. theta energy: -158.313 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1830.189294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.189294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.950137 (E_RNA) where: Base-Base interactions energy: -1277.323 where: short stacking energy: -561.324 Base-Backbone interact. energy: -2.963 local terms energy: -565.663321 where: bonds (distance) C4'-P energy: -101.388 bonds (distance) P-C4' energy: -106.782 flat angles C4'-P-C4' energy: -125.463 flat angles P-C4'-P energy: -71.973 tors. eta vs tors. theta energy: -160.057 Dist. restrs. and SS energy: 15.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1671.659980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.659980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.989713 (E_RNA) where: Base-Base interactions energy: -1177.467 where: short stacking energy: -508.222 Base-Backbone interact. energy: -2.144 local terms energy: -507.378180 where: bonds (distance) C4'-P energy: -110.056 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -101.440 flat angles P-C4'-P energy: -49.758 tors. eta vs tors. theta energy: -130.262 Dist. restrs. and SS energy: 15.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1673.797158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.241519 (E_RNA) where: Base-Base interactions energy: -1182.484 where: short stacking energy: -490.385 Base-Backbone interact. energy: 5.069 local terms energy: -514.826927 where: bonds (distance) C4'-P energy: -91.613 bonds (distance) P-C4' energy: -96.991 flat angles C4'-P-C4' energy: -116.174 flat angles P-C4'-P energy: -72.857 tors. eta vs tors. theta energy: -137.192 Dist. restrs. and SS energy: 18.444 (S_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: 119 Temperature: 0.900000 Total energy: -2341.720456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.720456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.796829 (E_RNA) where: Base-Base interactions energy: -1651.191 where: short stacking energy: -705.235 Base-Backbone interact. energy: -1.294 local terms energy: -700.311470 where: bonds (distance) C4'-P energy: -124.304 bonds (distance) P-C4' energy: -124.695 flat angles C4'-P-C4' energy: -138.798 flat angles P-C4'-P energy: -98.971 tors. eta vs tors. theta energy: -213.543 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: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2272.548147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.548147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.032411 (E_RNA) where: Base-Base interactions energy: -1560.685 where: short stacking energy: -721.089 Base-Backbone interact. energy: -1.519 local terms energy: -717.828480 where: bonds (distance) C4'-P energy: -130.197 bonds (distance) P-C4' energy: -133.660 flat angles C4'-P-C4' energy: -151.426 flat angles P-C4'-P energy: -84.017 tors. eta vs tors. theta energy: -218.529 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2219.556218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.556218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.011028 (E_RNA) where: Base-Base interactions energy: -1561.803 where: short stacking energy: -682.150 Base-Backbone interact. energy: -2.819 local terms energy: -663.389569 where: bonds (distance) C4'-P energy: -112.820 bonds (distance) P-C4' energy: -129.888 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -83.063 tors. eta vs tors. theta energy: -198.203 Dist. restrs. and SS energy: 8.455 (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: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2058.425217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.425217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.971495 (E_RNA) where: Base-Base interactions energy: -1439.016 where: short stacking energy: -639.421 Base-Backbone interact. energy: 4.088 local terms energy: -634.043695 where: bonds (distance) C4'-P energy: -106.944 bonds (distance) P-C4' energy: -119.634 flat angles C4'-P-C4' energy: -128.847 flat angles P-C4'-P energy: -89.768 tors. eta vs tors. theta energy: -188.851 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2034.513174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.513174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.988030 (E_RNA) where: Base-Base interactions energy: -1394.067 where: short stacking energy: -622.841 Base-Backbone interact. energy: -2.018 local terms energy: -645.903399 where: bonds (distance) C4'-P energy: -112.968 bonds (distance) P-C4' energy: -97.904 flat angles C4'-P-C4' energy: -139.259 flat angles P-C4'-P energy: -99.184 tors. eta vs tors. theta energy: -196.588 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: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1908.516759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.516759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.028838 (E_RNA) where: Base-Base interactions energy: -1346.540 where: short stacking energy: -582.437 Base-Backbone interact. energy: 0.326 local terms energy: -581.814977 where: bonds (distance) C4'-P energy: -105.032 bonds (distance) P-C4' energy: -100.646 flat angles C4'-P-C4' energy: -111.452 flat angles P-C4'-P energy: -94.826 tors. eta vs tors. theta energy: -169.859 Dist. restrs. and SS energy: 19.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1872.454906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.454906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.063961 (E_RNA) where: Base-Base interactions energy: -1306.909 where: short stacking energy: -533.757 Base-Backbone interact. energy: -3.746 local terms energy: -570.408957 where: bonds (distance) C4'-P energy: -112.753 bonds (distance) P-C4' energy: -109.513 flat angles C4'-P-C4' energy: -118.234 flat angles P-C4'-P energy: -73.584 tors. eta vs tors. theta energy: -156.324 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1812.071535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.071535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.063306 (E_RNA) where: Base-Base interactions energy: -1251.009 where: short stacking energy: -551.085 Base-Backbone interact. energy: 1.428 local terms energy: -579.482475 where: bonds (distance) C4'-P energy: -116.255 bonds (distance) P-C4' energy: -100.935 flat angles C4'-P-C4' energy: -123.489 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -152.829 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: 9, replica: 4 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1699.436282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.436282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.723069 (E_RNA) where: Base-Base interactions energy: -1200.105 where: short stacking energy: -498.163 Base-Backbone interact. energy: 7.449 local terms energy: -524.066347 where: bonds (distance) C4'-P energy: -95.124 bonds (distance) P-C4' energy: -94.709 flat angles C4'-P-C4' energy: -128.332 flat angles P-C4'-P energy: -66.339 tors. eta vs tors. theta energy: -139.562 Dist. restrs. and SS energy: 17.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1658.931803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.931803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.954879 (E_RNA) where: Base-Base interactions energy: -1171.164 where: short stacking energy: -472.255 Base-Backbone interact. energy: -0.083 local terms energy: -497.708292 where: bonds (distance) C4'-P energy: -90.952 bonds (distance) P-C4' energy: -102.008 flat angles C4'-P-C4' energy: -120.541 flat angles P-C4'-P energy: -69.234 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2333.675388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.675388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.085100 (E_RNA) where: Base-Base interactions energy: -1646.202 where: short stacking energy: -704.245 Base-Backbone interact. energy: -1.462 local terms energy: -694.421607 where: bonds (distance) C4'-P energy: -115.139 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -149.398 flat angles P-C4'-P energy: -91.837 tors. eta vs tors. theta energy: -211.831 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2272.111888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.111888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.435664 (E_RNA) where: Base-Base interactions energy: -1557.267 where: short stacking energy: -694.718 Base-Backbone interact. energy: -0.948 local terms energy: -719.221158 where: bonds (distance) C4'-P energy: -137.115 bonds (distance) P-C4' energy: -121.312 flat angles C4'-P-C4' energy: -144.147 flat angles P-C4'-P energy: -109.500 tors. eta vs tors. theta energy: -207.146 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2235.853956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.853956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.771270 (E_RNA) where: Base-Base interactions energy: -1555.464 where: short stacking energy: -678.474 Base-Backbone interact. energy: -3.213 local terms energy: -687.094447 where: bonds (distance) C4'-P energy: -129.322 bonds (distance) P-C4' energy: -120.009 flat angles C4'-P-C4' energy: -142.133 flat angles P-C4'-P energy: -93.378 tors. eta vs tors. theta energy: -202.252 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2110.687405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.687405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.159046 (E_RNA) where: Base-Base interactions energy: -1462.392 where: short stacking energy: -611.280 Base-Backbone interact. energy: -1.345 local terms energy: -659.422127 where: bonds (distance) C4'-P energy: -107.777 bonds (distance) P-C4' energy: -125.108 flat angles C4'-P-C4' energy: -130.826 flat angles P-C4'-P energy: -99.338 tors. eta vs tors. theta energy: -196.373 Dist. restrs. and SS energy: 12.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2052.245740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.245740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.513410 (E_RNA) where: Base-Base interactions energy: -1421.741 where: short stacking energy: -631.737 Base-Backbone interact. energy: -0.639 local terms energy: -639.133220 where: bonds (distance) C4'-P energy: -95.606 bonds (distance) P-C4' energy: -129.378 flat angles C4'-P-C4' energy: -137.121 flat angles P-C4'-P energy: -95.696 tors. eta vs tors. theta energy: -181.332 Dist. restrs. and SS energy: 9.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1929.058623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.058623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.018061 (E_RNA) where: Base-Base interactions energy: -1372.048 where: short stacking energy: -580.703 Base-Backbone interact. energy: 0.195 local terms energy: -563.165057 where: bonds (distance) C4'-P energy: -101.534 bonds (distance) P-C4' energy: -105.386 flat angles C4'-P-C4' energy: -122.519 flat angles P-C4'-P energy: -68.877 tors. eta vs tors. theta energy: -164.849 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1884.118072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.118072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.174886 (E_RNA) where: Base-Base interactions energy: -1298.986 where: short stacking energy: -547.878 Base-Backbone interact. energy: -1.462 local terms energy: -590.727219 where: bonds (distance) C4'-P energy: -99.473 bonds (distance) P-C4' energy: -116.755 flat angles C4'-P-C4' energy: -127.791 flat angles P-C4'-P energy: -86.044 tors. eta vs tors. theta energy: -160.664 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1751.660387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.660387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.054514 (E_RNA) where: Base-Base interactions energy: -1196.849 where: short stacking energy: -526.490 Base-Backbone interact. energy: 1.950 local terms energy: -578.155525 where: bonds (distance) C4'-P energy: -96.571 bonds (distance) P-C4' energy: -120.525 flat angles C4'-P-C4' energy: -136.284 flat angles P-C4'-P energy: -69.928 tors. eta vs tors. theta energy: -154.849 Dist. restrs. and SS energy: 21.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1675.158631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.158631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.208965 (E_RNA) where: Base-Base interactions energy: -1172.925 where: short stacking energy: -477.784 Base-Backbone interact. energy: -0.303 local terms energy: -515.981447 where: bonds (distance) C4'-P energy: -101.398 bonds (distance) P-C4' energy: -106.795 flat angles C4'-P-C4' energy: -106.383 flat angles P-C4'-P energy: -72.561 tors. eta vs tors. theta energy: -128.844 Dist. restrs. and SS energy: 14.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1639.986756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.986756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.731102 (E_RNA) where: Base-Base interactions energy: -1143.540 where: short stacking energy: -479.302 Base-Backbone interact. energy: 0.548 local terms energy: -508.739775 where: bonds (distance) C4'-P energy: -82.258 bonds (distance) P-C4' energy: -98.875 flat angles C4'-P-C4' energy: -117.087 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -142.543 Dist. restrs. and SS energy: 11.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2320.292503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.292503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.251709 (E_RNA) where: Base-Base interactions energy: -1608.517 where: short stacking energy: -704.999 Base-Backbone interact. energy: -1.175 local terms energy: -721.559764 where: bonds (distance) C4'-P energy: -125.349 bonds (distance) P-C4' energy: -129.874 flat angles C4'-P-C4' energy: -155.005 flat angles P-C4'-P energy: -103.171 tors. eta vs tors. theta energy: -208.160 Dist. restrs. and SS energy: 10.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2255.038190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.038190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.158617 (E_RNA) where: Base-Base interactions energy: -1568.374 where: short stacking energy: -696.134 Base-Backbone interact. energy: -2.003 local terms energy: -689.781458 where: bonds (distance) C4'-P energy: -119.737 bonds (distance) P-C4' energy: -119.106 flat angles C4'-P-C4' energy: -136.246 flat angles P-C4'-P energy: -113.390 tors. eta vs tors. theta energy: -201.303 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2202.498537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.498537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.009853 (E_RNA) where: Base-Base interactions energy: -1541.152 where: short stacking energy: -639.211 Base-Backbone interact. energy: -1.503 local terms energy: -669.354847 where: bonds (distance) C4'-P energy: -130.116 bonds (distance) P-C4' energy: -114.612 flat angles C4'-P-C4' energy: -143.099 flat angles P-C4'-P energy: -96.006 tors. eta vs tors. theta energy: -185.522 Dist. restrs. and SS energy: 9.511 (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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2092.289755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.289755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.089191 (E_RNA) where: Base-Base interactions energy: -1429.737 where: short stacking energy: -619.991 Base-Backbone interact. energy: -1.217 local terms energy: -670.135121 where: bonds (distance) C4'-P energy: -123.085 bonds (distance) P-C4' energy: -133.157 flat angles C4'-P-C4' energy: -133.433 flat angles P-C4'-P energy: -97.724 tors. eta vs tors. theta energy: -182.737 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2055.994577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.994577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.769758 (E_RNA) where: Base-Base interactions energy: -1436.692 where: short stacking energy: -618.154 Base-Backbone interact. energy: 2.646 local terms energy: -635.723845 where: bonds (distance) C4'-P energy: -122.532 bonds (distance) P-C4' energy: -110.901 flat angles C4'-P-C4' energy: -127.725 flat angles P-C4'-P energy: -83.228 tors. eta vs tors. theta energy: -191.338 Dist. restrs. and SS energy: 13.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1946.574684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.745934 (E_RNA) where: Base-Base interactions energy: -1356.423 where: short stacking energy: -572.837 Base-Backbone interact. energy: 2.266 local terms energy: -601.588994 where: bonds (distance) C4'-P energy: -105.274 bonds (distance) P-C4' energy: -121.980 flat angles C4'-P-C4' energy: -124.414 flat angles P-C4'-P energy: -86.237 tors. eta vs tors. theta energy: -163.683 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1887.327327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.327327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.599019 (E_RNA) where: Base-Base interactions energy: -1296.557 where: short stacking energy: -567.639 Base-Backbone interact. energy: -3.432 local terms energy: -595.609337 where: bonds (distance) C4'-P energy: -108.335 bonds (distance) P-C4' energy: -110.638 flat angles C4'-P-C4' energy: -127.662 flat angles P-C4'-P energy: -83.767 tors. eta vs tors. theta energy: -165.207 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1735.504953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.504953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.012162 (E_RNA) where: Base-Base interactions energy: -1216.235 where: short stacking energy: -476.661 Base-Backbone interact. energy: 0.387 local terms energy: -532.164713 where: bonds (distance) C4'-P energy: -96.729 bonds (distance) P-C4' energy: -107.109 flat angles C4'-P-C4' energy: -121.256 flat angles P-C4'-P energy: -73.659 tors. eta vs tors. theta energy: -133.412 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: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1667.000396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.000396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.175888 (E_RNA) where: Base-Base interactions energy: -1142.611 where: short stacking energy: -486.480 Base-Backbone interact. energy: 0.846 local terms energy: -541.410717 where: bonds (distance) C4'-P energy: -114.319 bonds (distance) P-C4' energy: -116.880 flat angles C4'-P-C4' energy: -107.930 flat angles P-C4'-P energy: -65.828 tors. eta vs tors. theta energy: -136.453 Dist. restrs. and SS energy: 16.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1555.337652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.337652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.002326 (E_RNA) where: Base-Base interactions energy: -1077.622 where: short stacking energy: -427.327 Base-Backbone interact. energy: 7.530 local terms energy: -504.910238 where: bonds (distance) C4'-P energy: -103.544 bonds (distance) P-C4' energy: -109.329 flat angles C4'-P-C4' energy: -114.944 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -130.049 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: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2330.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.222211 (E_RNA) where: Base-Base interactions energy: -1624.468 where: short stacking energy: -706.048 Base-Backbone interact. energy: 1.517 local terms energy: -715.271422 where: bonds (distance) C4'-P energy: -140.638 bonds (distance) P-C4' energy: -123.336 flat angles C4'-P-C4' energy: -140.918 flat angles P-C4'-P energy: -89.216 tors. eta vs tors. theta energy: -221.164 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2258.290065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.290065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.156872 (E_RNA) where: Base-Base interactions energy: -1548.713 where: short stacking energy: -698.235 Base-Backbone interact. energy: -0.142 local terms energy: -715.301324 where: bonds (distance) C4'-P energy: -128.505 bonds (distance) P-C4' energy: -137.871 flat angles C4'-P-C4' energy: -150.606 flat angles P-C4'-P energy: -93.322 tors. eta vs tors. theta energy: -204.997 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: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2227.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.874583 (E_RNA) where: Base-Base interactions energy: -1579.464 where: short stacking energy: -679.362 Base-Backbone interact. energy: 1.014 local terms energy: -656.424824 where: bonds (distance) C4'-P energy: -109.545 bonds (distance) P-C4' energy: -118.793 flat angles C4'-P-C4' energy: -132.882 flat angles P-C4'-P energy: -85.695 tors. eta vs tors. theta energy: -209.511 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2073.457349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.457349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.349736 (E_RNA) where: Base-Base interactions energy: -1426.052 where: short stacking energy: -643.855 Base-Backbone interact. energy: -1.806 local terms energy: -657.491436 where: bonds (distance) C4'-P energy: -111.499 bonds (distance) P-C4' energy: -131.171 flat angles C4'-P-C4' energy: -133.678 flat angles P-C4'-P energy: -97.874 tors. eta vs tors. theta energy: -183.269 Dist. restrs. and SS energy: 11.892 (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: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2034.004895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.004895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.120241 (E_RNA) where: Base-Base interactions energy: -1389.863 where: short stacking energy: -607.116 Base-Backbone interact. energy: -1.721 local terms energy: -651.535878 where: bonds (distance) C4'-P energy: -112.550 bonds (distance) P-C4' energy: -112.511 flat angles C4'-P-C4' energy: -139.356 flat angles P-C4'-P energy: -106.907 tors. eta vs tors. theta energy: -180.213 Dist. restrs. and SS energy: 9.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1965.236672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.236672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.892482 (E_RNA) where: Base-Base interactions energy: -1386.020 where: short stacking energy: -580.727 Base-Backbone interact. energy: -2.253 local terms energy: -591.619418 where: bonds (distance) C4'-P energy: -99.618 bonds (distance) P-C4' energy: -115.657 flat angles C4'-P-C4' energy: -130.441 flat angles P-C4'-P energy: -71.383 tors. eta vs tors. theta energy: -174.520 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1863.551969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.551969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.271784 (E_RNA) where: Base-Base interactions energy: -1299.106 where: short stacking energy: -540.583 Base-Backbone interact. energy: -1.228 local terms energy: -567.937422 where: bonds (distance) C4'-P energy: -117.072 bonds (distance) P-C4' energy: -109.134 flat angles C4'-P-C4' energy: -118.112 flat angles P-C4'-P energy: -77.892 tors. eta vs tors. theta energy: -145.727 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: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1786.825688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.825688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.017938 (E_RNA) where: Base-Base interactions energy: -1232.531 where: short stacking energy: -496.978 Base-Backbone interact. energy: 0.812 local terms energy: -574.299099 where: bonds (distance) C4'-P energy: -98.422 bonds (distance) P-C4' energy: -122.050 flat angles C4'-P-C4' energy: -127.740 flat angles P-C4'-P energy: -84.031 tors. eta vs tors. theta energy: -142.056 Dist. restrs. and SS energy: 19.192 (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: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1698.522475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.522475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.991884 (E_RNA) where: Base-Base interactions energy: -1204.999 where: short stacking energy: -504.958 Base-Backbone interact. energy: -0.854 local terms energy: -508.139163 where: bonds (distance) C4'-P energy: -81.222 bonds (distance) P-C4' energy: -95.291 flat angles C4'-P-C4' energy: -121.408 flat angles P-C4'-P energy: -69.371 tors. eta vs tors. theta energy: -140.847 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1561.526641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.526641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.930418 (E_RNA) where: Base-Base interactions energy: -1129.813 where: short stacking energy: -440.963 Base-Backbone interact. energy: 1.469 local terms energy: -449.585997 where: bonds (distance) C4'-P energy: -91.834 bonds (distance) P-C4' energy: -88.669 flat angles C4'-P-C4' energy: -102.084 flat angles P-C4'-P energy: -59.463 tors. eta vs tors. theta energy: -107.537 Dist. restrs. and SS energy: 16.404 (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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2323.701128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.701128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.266684 (E_RNA) where: Base-Base interactions energy: -1623.557 where: short stacking energy: -697.732 Base-Backbone interact. energy: -3.950 local terms energy: -706.760394 where: bonds (distance) C4'-P energy: -125.025 bonds (distance) P-C4' energy: -115.232 flat angles C4'-P-C4' energy: -141.083 flat angles P-C4'-P energy: -102.944 tors. eta vs tors. theta energy: -222.477 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2246.413802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.413802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.056653 (E_RNA) where: Base-Base interactions energy: -1551.419 where: short stacking energy: -685.052 Base-Backbone interact. energy: -3.556 local terms energy: -697.081184 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -117.371 flat angles C4'-P-C4' energy: -151.574 flat angles P-C4'-P energy: -95.701 tors. eta vs tors. theta energy: -214.318 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2219.622798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.622798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.306620 (E_RNA) where: Base-Base interactions energy: -1561.828 where: short stacking energy: -652.632 Base-Backbone interact. energy: -4.198 local terms energy: -661.280433 where: bonds (distance) C4'-P energy: -105.725 bonds (distance) P-C4' energy: -127.900 flat angles C4'-P-C4' energy: -142.022 flat angles P-C4'-P energy: -97.620 tors. eta vs tors. theta energy: -188.014 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: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2073.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.738957 (E_RNA) where: Base-Base interactions energy: -1416.523 where: short stacking energy: -613.416 Base-Backbone interact. energy: -1.885 local terms energy: -664.330236 where: bonds (distance) C4'-P energy: -121.255 bonds (distance) P-C4' energy: -130.916 flat angles C4'-P-C4' energy: -144.029 flat angles P-C4'-P energy: -86.716 tors. eta vs tors. theta energy: -181.414 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: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2032.957039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.957039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.282246 (E_RNA) where: Base-Base interactions energy: -1396.636 where: short stacking energy: -614.997 Base-Backbone interact. energy: -2.533 local terms energy: -648.113078 where: bonds (distance) C4'-P energy: -116.517 bonds (distance) P-C4' energy: -108.719 flat angles C4'-P-C4' energy: -138.751 flat angles P-C4'-P energy: -90.690 tors. eta vs tors. theta energy: -193.436 Dist. restrs. and SS energy: 14.325 (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: 123 Temperature: 1.150000 Total energy: -1984.065735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.065735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.885240 (E_RNA) where: Base-Base interactions energy: -1405.494 where: short stacking energy: -604.764 Base-Backbone interact. energy: -0.859 local terms energy: -588.531979 where: bonds (distance) C4'-P energy: -114.809 bonds (distance) P-C4' energy: -91.144 flat angles C4'-P-C4' energy: -120.465 flat angles P-C4'-P energy: -82.802 tors. eta vs tors. theta energy: -179.312 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: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1860.403285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.403285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.660621 (E_RNA) where: Base-Base interactions energy: -1319.911 where: short stacking energy: -561.366 Base-Backbone interact. energy: 3.015 local terms energy: -551.765142 where: bonds (distance) C4'-P energy: -82.379 bonds (distance) P-C4' energy: -120.601 flat angles C4'-P-C4' energy: -112.361 flat angles P-C4'-P energy: -83.941 tors. eta vs tors. theta energy: -152.483 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: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1754.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.766058 (E_RNA) where: Base-Base interactions energy: -1203.226 where: short stacking energy: -494.413 Base-Backbone interact. energy: 0.122 local terms energy: -569.662788 where: bonds (distance) C4'-P energy: -114.150 bonds (distance) P-C4' energy: -119.366 flat angles C4'-P-C4' energy: -124.649 flat angles P-C4'-P energy: -71.717 tors. eta vs tors. theta energy: -139.780 Dist. restrs. and SS energy: 18.175 (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: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1717.134328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.134328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.597286 (E_RNA) where: Base-Base interactions energy: -1203.968 where: short stacking energy: -494.598 Base-Backbone interact. energy: -3.499 local terms energy: -523.129909 where: bonds (distance) C4'-P energy: -99.059 bonds (distance) P-C4' energy: -106.460 flat angles C4'-P-C4' energy: -116.774 flat angles P-C4'-P energy: -53.779 tors. eta vs tors. theta energy: -147.058 Dist. restrs. and SS energy: 13.463 (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: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1576.964592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.964592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.574353 (E_RNA) where: Base-Base interactions energy: -1104.335 where: short stacking energy: -462.028 Base-Backbone interact. energy: 7.212 local terms energy: -500.451433 where: bonds (distance) C4'-P energy: -96.343 bonds (distance) P-C4' energy: -111.966 flat angles C4'-P-C4' energy: -116.037 flat angles P-C4'-P energy: -57.562 tors. eta vs tors. theta energy: -118.544 Dist. restrs. and SS energy: 20.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2326.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.317563 (E_RNA) where: Base-Base interactions energy: -1625.699 where: short stacking energy: -711.980 Base-Backbone interact. energy: -0.804 local terms energy: -714.814918 where: bonds (distance) C4'-P energy: -130.072 bonds (distance) P-C4' energy: -124.303 flat angles C4'-P-C4' energy: -150.891 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -210.091 Dist. restrs. and SS energy: 14.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2291.632630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.632630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.649800 (E_RNA) where: Base-Base interactions energy: -1572.527 where: short stacking energy: -705.436 Base-Backbone interact. energy: 0.391 local terms energy: -724.513217 where: bonds (distance) C4'-P energy: -133.620 bonds (distance) P-C4' energy: -125.727 flat angles C4'-P-C4' energy: -151.082 flat angles P-C4'-P energy: -99.926 tors. eta vs tors. theta energy: -214.157 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2231.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.754973 (E_RNA) where: Base-Base interactions energy: -1579.662 where: short stacking energy: -676.008 Base-Backbone interact. energy: -2.677 local terms energy: -655.415967 where: bonds (distance) C4'-P energy: -123.848 bonds (distance) P-C4' energy: -108.708 flat angles C4'-P-C4' energy: -133.993 flat angles P-C4'-P energy: -90.277 tors. eta vs tors. theta energy: -198.591 Dist. restrs. and SS energy: 6.706 (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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2097.796509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.796509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.744521 (E_RNA) where: Base-Base interactions energy: -1453.428 where: short stacking energy: -643.020 Base-Backbone interact. energy: -1.214 local terms energy: -653.103071 where: bonds (distance) C4'-P energy: -108.782 bonds (distance) P-C4' energy: -111.063 flat angles C4'-P-C4' energy: -139.120 flat angles P-C4'-P energy: -94.092 tors. eta vs tors. theta energy: -200.045 Dist. restrs. and SS energy: 9.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2039.927012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.927012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.018587 (E_RNA) where: Base-Base interactions energy: -1416.498 where: short stacking energy: -612.935 Base-Backbone interact. energy: -2.950 local terms energy: -632.569917 where: bonds (distance) C4'-P energy: -118.962 bonds (distance) P-C4' energy: -116.215 flat angles C4'-P-C4' energy: -127.388 flat angles P-C4'-P energy: -88.666 tors. eta vs tors. theta energy: -181.339 Dist. restrs. and SS energy: 12.092 (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: 124 Temperature: 1.150000 Total energy: -1957.624347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.624347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.837771 (E_RNA) where: Base-Base interactions energy: -1371.663 where: short stacking energy: -577.939 Base-Backbone interact. energy: 3.179 local terms energy: -606.354303 where: bonds (distance) C4'-P energy: -115.892 bonds (distance) P-C4' energy: -112.602 flat angles C4'-P-C4' energy: -125.401 flat angles P-C4'-P energy: -84.401 tors. eta vs tors. theta energy: -168.058 Dist. restrs. and SS energy: 17.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1855.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.497583 (E_RNA) where: Base-Base interactions energy: -1305.276 where: short stacking energy: -535.033 Base-Backbone interact. energy: -1.868 local terms energy: -554.352985 where: bonds (distance) C4'-P energy: -105.413 bonds (distance) P-C4' energy: -99.144 flat angles C4'-P-C4' energy: -129.694 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -146.388 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1786.172753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.172753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.541256 (E_RNA) where: Base-Base interactions energy: -1230.447 where: short stacking energy: -512.952 Base-Backbone interact. energy: 0.235 local terms energy: -570.328877 where: bonds (distance) C4'-P energy: -100.438 bonds (distance) P-C4' energy: -100.316 flat angles C4'-P-C4' energy: -122.290 flat angles P-C4'-P energy: -87.447 tors. eta vs tors. theta energy: -159.838 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1703.404321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.404321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.764817 (E_RNA) where: Base-Base interactions energy: -1189.384 where: short stacking energy: -497.779 Base-Backbone interact. energy: 3.965 local terms energy: -529.346180 where: bonds (distance) C4'-P energy: -94.598 bonds (distance) P-C4' energy: -118.856 flat angles C4'-P-C4' energy: -107.625 flat angles P-C4'-P energy: -70.837 tors. eta vs tors. theta energy: -137.431 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1637.732915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.732915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.892180 (E_RNA) where: Base-Base interactions energy: -1150.144 where: short stacking energy: -471.838 Base-Backbone interact. energy: -1.821 local terms energy: -507.926550 where: bonds (distance) C4'-P energy: -94.757 bonds (distance) P-C4' energy: -100.850 flat angles C4'-P-C4' energy: -111.495 flat angles P-C4'-P energy: -73.005 tors. eta vs tors. theta energy: -127.820 Dist. restrs. and SS energy: 22.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2332.615681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.615681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.361061 (E_RNA) where: Base-Base interactions energy: -1636.659 where: short stacking energy: -704.481 Base-Backbone interact. energy: 1.079 local terms energy: -709.781226 where: bonds (distance) C4'-P energy: -129.302 bonds (distance) P-C4' energy: -126.899 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -95.187 tors. eta vs tors. theta energy: -210.411 Dist. restrs. and SS energy: 12.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2296.794503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.794503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.809211 (E_RNA) where: Base-Base interactions energy: -1617.692 where: short stacking energy: -692.742 Base-Backbone interact. energy: -1.258 local terms energy: -686.859420 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -112.760 flat angles C4'-P-C4' energy: -136.057 flat angles P-C4'-P energy: -105.469 tors. eta vs tors. theta energy: -210.548 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2223.940325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.940325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.605874 (E_RNA) where: Base-Base interactions energy: -1562.655 where: short stacking energy: -707.913 Base-Backbone interact. energy: 0.148 local terms energy: -667.098904 where: bonds (distance) C4'-P energy: -108.280 bonds (distance) P-C4' energy: -111.452 flat angles C4'-P-C4' energy: -140.497 flat angles P-C4'-P energy: -98.710 tors. eta vs tors. theta energy: -208.160 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2090.467425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.467425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.724204 (E_RNA) where: Base-Base interactions energy: -1433.471 where: short stacking energy: -636.346 Base-Backbone interact. energy: -1.706 local terms energy: -667.547564 where: bonds (distance) C4'-P energy: -135.955 bonds (distance) P-C4' energy: -122.391 flat angles C4'-P-C4' energy: -144.477 flat angles P-C4'-P energy: -83.726 tors. eta vs tors. theta energy: -181.000 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2028.791320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.791320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.404195 (E_RNA) where: Base-Base interactions energy: -1400.149 where: short stacking energy: -629.515 Base-Backbone interact. energy: -2.844 local terms energy: -635.411219 where: bonds (distance) C4'-P energy: -126.544 bonds (distance) P-C4' energy: -115.960 flat angles C4'-P-C4' energy: -127.731 flat angles P-C4'-P energy: -80.596 tors. eta vs tors. theta energy: -184.580 Dist. restrs. and SS energy: 9.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2009.731229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.731229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.235553 (E_RNA) where: Base-Base interactions energy: -1370.023 where: short stacking energy: -577.229 Base-Backbone interact. energy: 0.124 local terms energy: -643.336367 where: bonds (distance) C4'-P energy: -123.885 bonds (distance) P-C4' energy: -116.515 flat angles C4'-P-C4' energy: -141.994 flat angles P-C4'-P energy: -80.139 tors. eta vs tors. theta energy: -180.804 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: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1844.783258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.783258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.437556 (E_RNA) where: Base-Base interactions energy: -1296.946 where: short stacking energy: -520.748 Base-Backbone interact. energy: 0.283 local terms energy: -560.774048 where: bonds (distance) C4'-P energy: -118.853 bonds (distance) P-C4' energy: -111.556 flat angles C4'-P-C4' energy: -119.425 flat angles P-C4'-P energy: -71.212 tors. eta vs tors. theta energy: -139.729 Dist. restrs. and SS energy: 12.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1818.961639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.961639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.158442 (E_RNA) where: Base-Base interactions energy: -1279.343 where: short stacking energy: -568.160 Base-Backbone interact. energy: 0.203 local terms energy: -556.018113 where: bonds (distance) C4'-P energy: -88.954 bonds (distance) P-C4' energy: -104.632 flat angles C4'-P-C4' energy: -122.007 flat angles P-C4'-P energy: -78.707 tors. eta vs tors. theta energy: -161.718 Dist. restrs. and SS energy: 16.197 (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: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1652.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.728819 (E_RNA) where: Base-Base interactions energy: -1183.552 where: short stacking energy: -510.807 Base-Backbone interact. energy: 1.290 local terms energy: -483.466205 where: bonds (distance) C4'-P energy: -84.000 bonds (distance) P-C4' energy: -88.226 flat angles C4'-P-C4' energy: -113.929 flat angles P-C4'-P energy: -72.999 tors. eta vs tors. theta energy: -124.313 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: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1601.593987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.593987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.679308 (E_RNA) where: Base-Base interactions energy: -1112.350 where: short stacking energy: -467.002 Base-Backbone interact. energy: 1.365 local terms energy: -510.694632 where: bonds (distance) C4'-P energy: -96.842 bonds (distance) P-C4' energy: -88.721 flat angles C4'-P-C4' energy: -116.079 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -131.325 Dist. restrs. and SS energy: 20.085 (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: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2345.310757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.310757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.944040 (E_RNA) where: Base-Base interactions energy: -1637.097 where: short stacking energy: -683.406 Base-Backbone interact. energy: -0.976 local terms energy: -713.871095 where: bonds (distance) C4'-P energy: -119.460 bonds (distance) P-C4' energy: -129.054 flat angles C4'-P-C4' energy: -154.599 flat angles P-C4'-P energy: -98.698 tors. eta vs tors. theta energy: -212.059 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2277.805913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.805913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.153050 (E_RNA) where: Base-Base interactions energy: -1580.948 where: short stacking energy: -709.702 Base-Backbone interact. energy: 1.411 local terms energy: -708.616243 where: bonds (distance) C4'-P energy: -118.855 bonds (distance) P-C4' energy: -115.599 flat angles C4'-P-C4' energy: -151.045 flat angles P-C4'-P energy: -99.454 tors. eta vs tors. theta energy: -223.663 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: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2206.358319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.358319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.653262 (E_RNA) where: Base-Base interactions energy: -1524.882 where: short stacking energy: -664.947 Base-Backbone interact. energy: 0.076 local terms energy: -684.847910 where: bonds (distance) C4'-P energy: -119.643 bonds (distance) P-C4' energy: -128.109 flat angles C4'-P-C4' energy: -140.737 flat angles P-C4'-P energy: -94.257 tors. eta vs tors. theta energy: -202.101 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -2028.062352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.062352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.680684 (E_RNA) where: Base-Base interactions energy: -1410.842 where: short stacking energy: -604.230 Base-Backbone interact. energy: 0.619 local terms energy: -627.458257 where: bonds (distance) C4'-P energy: -114.422 bonds (distance) P-C4' energy: -106.464 flat angles C4'-P-C4' energy: -136.221 flat angles P-C4'-P energy: -99.399 tors. eta vs tors. theta energy: -170.952 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2023.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.396684 (E_RNA) where: Base-Base interactions energy: -1417.358 where: short stacking energy: -627.081 Base-Backbone interact. energy: 0.197 local terms energy: -619.235597 where: bonds (distance) C4'-P energy: -89.817 bonds (distance) P-C4' energy: -121.327 flat angles C4'-P-C4' energy: -137.746 flat angles P-C4'-P energy: -91.257 tors. eta vs tors. theta energy: -179.088 Dist. restrs. and SS energy: 13.326 (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: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1993.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.447232 (E_RNA) where: Base-Base interactions energy: -1391.007 where: short stacking energy: -592.682 Base-Backbone interact. energy: -2.743 local terms energy: -605.696785 where: bonds (distance) C4'-P energy: -95.609 bonds (distance) P-C4' energy: -122.424 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -82.101 tors. eta vs tors. theta energy: -178.381 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1802.841929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.841929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.562310 (E_RNA) where: Base-Base interactions energy: -1233.860 where: short stacking energy: -539.009 Base-Backbone interact. energy: -2.606 local terms energy: -576.096510 where: bonds (distance) C4'-P energy: -108.853 bonds (distance) P-C4' energy: -123.919 flat angles C4'-P-C4' energy: -127.145 flat angles P-C4'-P energy: -57.382 tors. eta vs tors. theta energy: -158.798 Dist. restrs. and SS energy: 9.720 (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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1823.848486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.987612 (E_RNA) where: Base-Base interactions energy: -1280.915 where: short stacking energy: -537.068 Base-Backbone interact. energy: -2.359 local terms energy: -556.713350 where: bonds (distance) C4'-P energy: -99.236 bonds (distance) P-C4' energy: -102.172 flat angles C4'-P-C4' energy: -120.410 flat angles P-C4'-P energy: -75.328 tors. eta vs tors. theta energy: -159.566 Dist. restrs. and SS energy: 16.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1607.343612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.343612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.398140 (E_RNA) where: Base-Base interactions energy: -1122.669 where: short stacking energy: -437.834 Base-Backbone interact. energy: -1.523 local terms energy: -505.205492 where: bonds (distance) C4'-P energy: -97.309 bonds (distance) P-C4' energy: -117.114 flat angles C4'-P-C4' energy: -107.865 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -109.049 Dist. restrs. and SS energy: 22.055 (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: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1688.433612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.433612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.169483 (E_RNA) where: Base-Base interactions energy: -1191.423 where: short stacking energy: -494.927 Base-Backbone interact. energy: -2.148 local terms energy: -507.598585 where: bonds (distance) C4'-P energy: -89.745 bonds (distance) P-C4' energy: -102.432 flat angles C4'-P-C4' energy: -112.428 flat angles P-C4'-P energy: -59.015 tors. eta vs tors. theta energy: -143.979 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: 1, replica: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2322.488978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.488978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.573207 (E_RNA) where: Base-Base interactions energy: -1618.827 where: short stacking energy: -677.065 Base-Backbone interact. energy: -3.059 local terms energy: -704.686272 where: bonds (distance) C4'-P energy: -137.848 bonds (distance) P-C4' energy: -128.670 flat angles C4'-P-C4' energy: -144.556 flat angles P-C4'-P energy: -101.120 tors. eta vs tors. theta energy: -192.492 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: 6 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2239.487438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.487438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.113793 (E_RNA) where: Base-Base interactions energy: -1543.614 where: short stacking energy: -642.606 Base-Backbone interact. energy: -3.377 local terms energy: -701.122447 where: bonds (distance) C4'-P energy: -137.252 bonds (distance) P-C4' energy: -119.012 flat angles C4'-P-C4' energy: -156.376 flat angles P-C4'-P energy: -83.145 tors. eta vs tors. theta energy: -205.337 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2192.396141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.396141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.073500 (E_RNA) where: Base-Base interactions energy: -1519.888 where: short stacking energy: -669.443 Base-Backbone interact. energy: -1.414 local terms energy: -674.771270 where: bonds (distance) C4'-P energy: -109.044 bonds (distance) P-C4' energy: -114.163 flat angles C4'-P-C4' energy: -136.694 flat angles P-C4'-P energy: -104.851 tors. eta vs tors. theta energy: -210.019 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2112.526350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.526350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.592954 (E_RNA) where: Base-Base interactions energy: -1474.156 where: short stacking energy: -666.159 Base-Backbone interact. energy: 2.977 local terms energy: -653.413779 where: bonds (distance) C4'-P energy: -99.013 bonds (distance) P-C4' energy: -112.245 flat angles C4'-P-C4' energy: -135.898 flat angles P-C4'-P energy: -107.408 tors. eta vs tors. theta energy: -198.849 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2016.338148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.338148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.540272 (E_RNA) where: Base-Base interactions energy: -1405.618 where: short stacking energy: -616.437 Base-Backbone interact. energy: 0.642 local terms energy: -616.564326 where: bonds (distance) C4'-P energy: -123.041 bonds (distance) P-C4' energy: -103.863 flat angles C4'-P-C4' energy: -125.266 flat angles P-C4'-P energy: -91.665 tors. eta vs tors. theta energy: -172.730 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1966.530054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.530054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.062166 (E_RNA) where: Base-Base interactions energy: -1356.822 where: short stacking energy: -570.551 Base-Backbone interact. energy: -1.727 local terms energy: -619.513389 where: bonds (distance) C4'-P energy: -108.376 bonds (distance) P-C4' energy: -112.593 flat angles C4'-P-C4' energy: -140.715 flat angles P-C4'-P energy: -78.464 tors. eta vs tors. theta energy: -179.365 Dist. restrs. and SS energy: 11.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1830.139180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.139180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.923003 (E_RNA) where: Base-Base interactions energy: -1293.636 where: short stacking energy: -522.703 Base-Backbone interact. energy: -2.939 local terms energy: -543.348180 where: bonds (distance) C4'-P energy: -99.177 bonds (distance) P-C4' energy: -95.466 flat angles C4'-P-C4' energy: -115.909 flat angles P-C4'-P energy: -80.244 tors. eta vs tors. theta energy: -152.552 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: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1820.929495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.929495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.496837 (E_RNA) where: Base-Base interactions energy: -1293.451 where: short stacking energy: -554.895 Base-Backbone interact. energy: -1.876 local terms energy: -542.168875 where: bonds (distance) C4'-P energy: -106.681 bonds (distance) P-C4' energy: -93.779 flat angles C4'-P-C4' energy: -101.288 flat angles P-C4'-P energy: -74.645 tors. eta vs tors. theta energy: -165.776 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1628.077100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.077100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.594295 (E_RNA) where: Base-Base interactions energy: -1101.330 where: short stacking energy: -458.618 Base-Backbone interact. energy: -2.287 local terms energy: -543.976829 where: bonds (distance) C4'-P energy: -95.125 bonds (distance) P-C4' energy: -114.487 flat angles C4'-P-C4' energy: -137.371 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -135.782 Dist. restrs. and SS energy: 19.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1711.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.509015 (E_RNA) where: Base-Base interactions energy: -1197.889 where: short stacking energy: -491.292 Base-Backbone interact. energy: -0.665 local terms energy: -526.954428 where: bonds (distance) C4'-P energy: -99.923 bonds (distance) P-C4' energy: -104.348 flat angles C4'-P-C4' energy: -106.697 flat angles P-C4'-P energy: -79.808 tors. eta vs tors. theta energy: -136.178 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2350.858046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.858046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.517335 (E_RNA) where: Base-Base interactions energy: -1645.072 where: short stacking energy: -685.609 Base-Backbone interact. energy: -0.375 local terms energy: -713.070391 where: bonds (distance) C4'-P energy: -116.223 bonds (distance) P-C4' energy: -126.501 flat angles C4'-P-C4' energy: -144.898 flat angles P-C4'-P energy: -116.206 tors. eta vs tors. theta energy: -209.243 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: 2, replica: 6 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2265.470743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.470743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.967025 (E_RNA) where: Base-Base interactions energy: -1576.119 where: short stacking energy: -683.843 Base-Backbone interact. energy: 4.008 local terms energy: -703.856044 where: bonds (distance) C4'-P energy: -125.062 bonds (distance) P-C4' energy: -124.785 flat angles C4'-P-C4' energy: -147.501 flat angles P-C4'-P energy: -105.700 tors. eta vs tors. theta energy: -200.808 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: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2199.450248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.450248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.471000 (E_RNA) where: Base-Base interactions energy: -1509.748 where: short stacking energy: -678.832 Base-Backbone interact. energy: 2.428 local terms energy: -697.151061 where: bonds (distance) C4'-P energy: -117.113 bonds (distance) P-C4' energy: -122.467 flat angles C4'-P-C4' energy: -145.884 flat angles P-C4'-P energy: -93.149 tors. eta vs tors. theta energy: -218.537 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: 4, replica: 9 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2087.016631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.016631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.905930 (E_RNA) where: Base-Base interactions energy: -1435.836 where: short stacking energy: -638.732 Base-Backbone interact. energy: 2.981 local terms energy: -661.050430 where: bonds (distance) C4'-P energy: -116.597 bonds (distance) P-C4' energy: -121.694 flat angles C4'-P-C4' energy: -139.061 flat angles P-C4'-P energy: -90.267 tors. eta vs tors. theta energy: -193.432 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1993.386975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.386975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.923742 (E_RNA) where: Base-Base interactions energy: -1381.586 where: short stacking energy: -585.639 Base-Backbone interact. energy: 3.095 local terms energy: -619.433271 where: bonds (distance) C4'-P energy: -113.937 bonds (distance) P-C4' energy: -122.105 flat angles C4'-P-C4' energy: -141.174 flat angles P-C4'-P energy: -80.288 tors. eta vs tors. theta energy: -161.929 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: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1938.598054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.598054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.027028 (E_RNA) where: Base-Base interactions energy: -1364.789 where: short stacking energy: -578.978 Base-Backbone interact. energy: -0.408 local terms energy: -582.829780 where: bonds (distance) C4'-P energy: -99.219 bonds (distance) P-C4' energy: -138.185 flat angles C4'-P-C4' energy: -108.837 flat angles P-C4'-P energy: -71.338 tors. eta vs tors. theta energy: -165.251 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: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1852.216524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.216524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.057054 (E_RNA) where: Base-Base interactions energy: -1304.378 where: short stacking energy: -561.333 Base-Backbone interact. energy: 3.348 local terms energy: -560.027507 where: bonds (distance) C4'-P energy: -92.706 bonds (distance) P-C4' energy: -93.177 flat angles C4'-P-C4' energy: -130.442 flat angles P-C4'-P energy: -85.458 tors. eta vs tors. theta energy: -158.244 Dist. restrs. and SS energy: 8.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1773.282805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.282805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.557134 (E_RNA) where: Base-Base interactions energy: -1249.645 where: short stacking energy: -528.963 Base-Backbone interact. energy: 4.088 local terms energy: -543.000341 where: bonds (distance) C4'-P energy: -84.323 bonds (distance) P-C4' energy: -97.676 flat angles C4'-P-C4' energy: -129.493 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -158.027 Dist. restrs. and SS energy: 15.274 (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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1744.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.994361 (E_RNA) where: Base-Base interactions energy: -1236.910 where: short stacking energy: -530.337 Base-Backbone interact. energy: 0.891 local terms energy: -523.975475 where: bonds (distance) C4'-P energy: -90.128 bonds (distance) P-C4' energy: -116.776 flat angles C4'-P-C4' energy: -107.641 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -136.140 Dist. restrs. and SS energy: 15.861 (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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1574.845611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.845611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.624406 (E_RNA) where: Base-Base interactions energy: -1087.115 where: short stacking energy: -465.207 Base-Backbone interact. energy: -0.213 local terms energy: -504.296062 where: bonds (distance) C4'-P energy: -94.728 bonds (distance) P-C4' energy: -104.395 flat angles C4'-P-C4' energy: -112.327 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -131.741 Dist. restrs. and SS energy: 16.779 (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: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2366.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.056384 (E_RNA) where: Base-Base interactions energy: -1666.019 where: short stacking energy: -716.887 Base-Backbone interact. energy: -1.035 local terms energy: -708.001923 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -120.673 flat angles C4'-P-C4' energy: -157.692 flat angles P-C4'-P energy: -94.490 tors. eta vs tors. theta energy: -215.376 Dist. restrs. and SS energy: 8.231 (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: 129 Temperature: 0.950000 Total energy: -2278.369591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.123005 (E_RNA) where: Base-Base interactions energy: -1594.388 where: short stacking energy: -684.181 Base-Backbone interact. energy: -0.280 local terms energy: -692.455031 where: bonds (distance) C4'-P energy: -129.822 bonds (distance) P-C4' energy: -129.229 flat angles C4'-P-C4' energy: -140.645 flat angles P-C4'-P energy: -94.353 tors. eta vs tors. theta energy: -198.406 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: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2195.337928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.337928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.156164 (E_RNA) where: Base-Base interactions energy: -1504.647 where: short stacking energy: -668.190 Base-Backbone interact. energy: -0.267 local terms energy: -696.241979 where: bonds (distance) C4'-P energy: -112.891 bonds (distance) P-C4' energy: -126.462 flat angles C4'-P-C4' energy: -147.221 flat angles P-C4'-P energy: -104.803 tors. eta vs tors. theta energy: -204.865 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2129.365097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.365097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.734917 (E_RNA) where: Base-Base interactions energy: -1498.881 where: short stacking energy: -668.151 Base-Backbone interact. energy: -0.598 local terms energy: -644.255791 where: bonds (distance) C4'-P energy: -110.847 bonds (distance) P-C4' energy: -129.196 flat angles C4'-P-C4' energy: -130.466 flat angles P-C4'-P energy: -78.891 tors. eta vs tors. theta energy: -194.857 Dist. restrs. and SS energy: 14.370 (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: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1997.154510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.154510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.786106 (E_RNA) where: Base-Base interactions energy: -1371.671 where: short stacking energy: -597.197 Base-Backbone interact. energy: -0.602 local terms energy: -630.513443 where: bonds (distance) C4'-P energy: -112.725 bonds (distance) P-C4' energy: -125.453 flat angles C4'-P-C4' energy: -126.214 flat angles P-C4'-P energy: -88.490 tors. eta vs tors. theta energy: -177.631 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: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1912.182713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.182713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.401662 (E_RNA) where: Base-Base interactions energy: -1344.087 where: short stacking energy: -587.314 Base-Backbone interact. energy: 1.354 local terms energy: -573.668768 where: bonds (distance) C4'-P energy: -101.527 bonds (distance) P-C4' energy: -119.045 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -72.978 tors. eta vs tors. theta energy: -160.587 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1882.028664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.028664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.430309 (E_RNA) where: Base-Base interactions energy: -1306.647 where: short stacking energy: -547.159 Base-Backbone interact. energy: 0.392 local terms energy: -584.174874 where: bonds (distance) C4'-P energy: -104.991 bonds (distance) P-C4' energy: -109.697 flat angles C4'-P-C4' energy: -126.935 flat angles P-C4'-P energy: -89.064 tors. eta vs tors. theta energy: -153.486 Dist. restrs. and SS energy: 8.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1793.657566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.657566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.317752 (E_RNA) where: Base-Base interactions energy: -1255.441 where: short stacking energy: -533.428 Base-Backbone interact. energy: -1.419 local terms energy: -548.457195 where: bonds (distance) C4'-P energy: -86.805 bonds (distance) P-C4' energy: -121.982 flat angles C4'-P-C4' energy: -111.900 flat angles P-C4'-P energy: -81.856 tors. eta vs tors. theta energy: -145.915 Dist. restrs. and SS energy: 11.660 (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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1701.437863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.437863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.351931 (E_RNA) where: Base-Base interactions energy: -1208.028 where: short stacking energy: -510.575 Base-Backbone interact. energy: -3.451 local terms energy: -511.872822 where: bonds (distance) C4'-P energy: -93.267 bonds (distance) P-C4' energy: -104.273 flat angles C4'-P-C4' energy: -111.456 flat angles P-C4'-P energy: -65.489 tors. eta vs tors. theta energy: -137.389 Dist. restrs. and SS energy: 21.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1509.674478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.674478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.649396 (E_RNA) where: Base-Base interactions energy: -1056.522 where: short stacking energy: -433.647 Base-Backbone interact. energy: -0.873 local terms energy: -480.253830 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -108.505 flat angles C4'-P-C4' energy: -98.215 flat angles P-C4'-P energy: -77.744 tors. eta vs tors. theta energy: -114.954 Dist. restrs. and SS energy: 27.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2347.976006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.976006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.246439 (E_RNA) where: Base-Base interactions energy: -1636.925 where: short stacking energy: -706.837 Base-Backbone interact. energy: -1.956 local terms energy: -715.365498 where: bonds (distance) C4'-P energy: -127.044 bonds (distance) P-C4' energy: -126.624 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -101.137 tors. eta vs tors. theta energy: -214.359 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2255.314693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.314693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.747005 (E_RNA) where: Base-Base interactions energy: -1586.393 where: short stacking energy: -688.067 Base-Backbone interact. energy: -3.946 local terms energy: -676.408032 where: bonds (distance) C4'-P energy: -120.956 bonds (distance) P-C4' energy: -127.712 flat angles C4'-P-C4' energy: -142.545 flat angles P-C4'-P energy: -80.595 tors. eta vs tors. theta energy: -204.601 Dist. restrs. and SS energy: 11.432 (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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2228.518799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.518799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.661976 (E_RNA) where: Base-Base interactions energy: -1543.783 where: short stacking energy: -706.611 Base-Backbone interact. energy: -0.552 local terms energy: -688.326730 where: bonds (distance) C4'-P energy: -118.958 bonds (distance) P-C4' energy: -127.641 flat angles C4'-P-C4' energy: -146.168 flat angles P-C4'-P energy: -92.514 tors. eta vs tors. theta energy: -203.045 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2123.325970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.325970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.693581 (E_RNA) where: Base-Base interactions energy: -1471.630 where: short stacking energy: -644.083 Base-Backbone interact. energy: 3.018 local terms energy: -663.081458 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -125.176 flat angles C4'-P-C4' energy: -150.129 flat angles P-C4'-P energy: -74.367 tors. eta vs tors. theta energy: -195.628 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1970.825920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.825920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.451767 (E_RNA) where: Base-Base interactions energy: -1380.820 where: short stacking energy: -573.291 Base-Backbone interact. energy: -2.644 local terms energy: -590.987613 where: bonds (distance) C4'-P energy: -116.132 bonds (distance) P-C4' energy: -115.548 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -80.305 tors. eta vs tors. theta energy: -161.244 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1978.795237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.795237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.508357 (E_RNA) where: Base-Base interactions energy: -1362.787 where: short stacking energy: -589.281 Base-Backbone interact. energy: -1.222 local terms energy: -621.499173 where: bonds (distance) C4'-P energy: -122.568 bonds (distance) P-C4' energy: -100.384 flat angles C4'-P-C4' energy: -127.932 flat angles P-C4'-P energy: -94.583 tors. eta vs tors. theta energy: -176.032 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: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1912.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.822920 (E_RNA) where: Base-Base interactions energy: -1317.368 where: short stacking energy: -555.200 Base-Backbone interact. energy: -1.809 local terms energy: -604.646215 where: bonds (distance) C4'-P energy: -109.895 bonds (distance) P-C4' energy: -113.554 flat angles C4'-P-C4' energy: -125.313 flat angles P-C4'-P energy: -90.804 tors. eta vs tors. theta energy: -165.080 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1776.970858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.970858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.795831 (E_RNA) where: Base-Base interactions energy: -1242.952 where: short stacking energy: -519.539 Base-Backbone interact. energy: -1.074 local terms energy: -545.769202 where: bonds (distance) C4'-P energy: -97.679 bonds (distance) P-C4' energy: -116.115 flat angles C4'-P-C4' energy: -117.679 flat angles P-C4'-P energy: -71.179 tors. eta vs tors. theta energy: -143.117 Dist. restrs. and SS energy: 12.825 (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: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1669.623907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.623907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.441514 (E_RNA) where: Base-Base interactions energy: -1146.929 where: short stacking energy: -467.201 Base-Backbone interact. energy: -3.613 local terms energy: -536.899684 where: bonds (distance) C4'-P energy: -95.305 bonds (distance) P-C4' energy: -114.121 flat angles C4'-P-C4' energy: -127.436 flat angles P-C4'-P energy: -59.392 tors. eta vs tors. theta energy: -140.646 Dist. restrs. and SS energy: 17.818 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1632.932366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.932366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.063219 (E_RNA) where: Base-Base interactions energy: -1153.707 where: short stacking energy: -478.464 Base-Backbone interact. energy: -1.370 local terms energy: -499.986159 where: bonds (distance) C4'-P energy: -81.883 bonds (distance) P-C4' energy: -97.867 flat angles C4'-P-C4' energy: -122.883 flat angles P-C4'-P energy: -66.272 tors. eta vs tors. theta energy: -131.082 Dist. restrs. and SS energy: 22.131 (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: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2383.048919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.048919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.956639 (E_RNA) where: Base-Base interactions energy: -1651.779 where: short stacking energy: -709.832 Base-Backbone interact. energy: 0.345 local terms energy: -738.522393 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -131.110 flat angles C4'-P-C4' energy: -155.878 flat angles P-C4'-P energy: -98.596 tors. eta vs tors. theta energy: -216.740 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2269.933605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.933605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.968373 (E_RNA) where: Base-Base interactions energy: -1591.065 where: short stacking energy: -683.362 Base-Backbone interact. energy: -2.684 local terms energy: -685.219307 where: bonds (distance) C4'-P energy: -117.677 bonds (distance) P-C4' energy: -124.865 flat angles C4'-P-C4' energy: -137.754 flat angles P-C4'-P energy: -98.709 tors. eta vs tors. theta energy: -206.214 Dist. restrs. and SS energy: 9.035 (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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2226.103699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.103699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.778440 (E_RNA) where: Base-Base interactions energy: -1531.455 where: short stacking energy: -685.677 Base-Backbone interact. energy: -0.125 local terms energy: -701.198273 where: bonds (distance) C4'-P energy: -118.212 bonds (distance) P-C4' energy: -137.948 flat angles C4'-P-C4' energy: -149.178 flat angles P-C4'-P energy: -95.240 tors. eta vs tors. theta energy: -200.620 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2104.196981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.196981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.525777 (E_RNA) where: Base-Base interactions energy: -1452.984 where: short stacking energy: -635.601 Base-Backbone interact. energy: -0.051 local terms energy: -663.491117 where: bonds (distance) C4'-P energy: -99.397 bonds (distance) P-C4' energy: -117.767 flat angles C4'-P-C4' energy: -148.499 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -200.100 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1975.322913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.322913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.595306 (E_RNA) where: Base-Base interactions energy: -1365.862 where: short stacking energy: -584.416 Base-Backbone interact. energy: -1.407 local terms energy: -613.326911 where: bonds (distance) C4'-P energy: -126.451 bonds (distance) P-C4' energy: -123.199 flat angles C4'-P-C4' energy: -128.454 flat angles P-C4'-P energy: -74.982 tors. eta vs tors. theta energy: -160.242 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1976.703744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.703744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.161881 (E_RNA) where: Base-Base interactions energy: -1376.737 where: short stacking energy: -601.149 Base-Backbone interact. energy: 2.679 local terms energy: -612.104182 where: bonds (distance) C4'-P energy: -110.695 bonds (distance) P-C4' energy: -120.327 flat angles C4'-P-C4' energy: -129.349 flat angles P-C4'-P energy: -76.181 tors. eta vs tors. theta energy: -175.552 Dist. restrs. and SS energy: 9.458 (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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1847.498332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.498332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.246974 (E_RNA) where: Base-Base interactions energy: -1283.264 where: short stacking energy: -531.685 Base-Backbone interact. energy: -1.546 local terms energy: -576.437248 where: bonds (distance) C4'-P energy: -111.311 bonds (distance) P-C4' energy: -109.061 flat angles C4'-P-C4' energy: -131.412 flat angles P-C4'-P energy: -77.775 tors. eta vs tors. theta energy: -146.878 Dist. restrs. and SS energy: 13.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1768.805823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.805823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.983697 (E_RNA) where: Base-Base interactions energy: -1246.683 where: short stacking energy: -530.591 Base-Backbone interact. energy: 1.447 local terms energy: -532.747599 where: bonds (distance) C4'-P energy: -88.767 bonds (distance) P-C4' energy: -87.999 flat angles C4'-P-C4' energy: -121.689 flat angles P-C4'-P energy: -74.058 tors. eta vs tors. theta energy: -160.234 Dist. restrs. and SS energy: 9.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1672.593239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.593239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.228051 (E_RNA) where: Base-Base interactions energy: -1155.817 where: short stacking energy: -478.252 Base-Backbone interact. energy: -2.437 local terms energy: -531.973762 where: bonds (distance) C4'-P energy: -106.621 bonds (distance) P-C4' energy: -94.609 flat angles C4'-P-C4' energy: -118.387 flat angles P-C4'-P energy: -78.630 tors. eta vs tors. theta energy: -133.728 Dist. restrs. and SS energy: 17.635 (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: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1594.919503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.919503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.874363 (E_RNA) where: Base-Base interactions energy: -1122.510 where: short stacking energy: -469.307 Base-Backbone interact. energy: -4.078 local terms energy: -486.285888 where: bonds (distance) C4'-P energy: -93.736 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -100.923 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -125.646 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2365.664565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.664565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.076780 (E_RNA) where: Base-Base interactions energy: -1645.369 where: short stacking energy: -703.346 Base-Backbone interact. energy: -2.493 local terms energy: -724.215122 where: bonds (distance) C4'-P energy: -133.949 bonds (distance) P-C4' energy: -134.332 flat angles C4'-P-C4' energy: -138.556 flat angles P-C4'-P energy: -105.471 tors. eta vs tors. theta energy: -211.906 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2277.649997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.649997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.196954 (E_RNA) where: Base-Base interactions energy: -1606.437 where: short stacking energy: -684.430 Base-Backbone interact. energy: 1.194 local terms energy: -688.953942 where: bonds (distance) C4'-P energy: -123.623 bonds (distance) P-C4' energy: -130.940 flat angles C4'-P-C4' energy: -144.509 flat angles P-C4'-P energy: -94.903 tors. eta vs tors. theta energy: -194.979 Dist. restrs. and SS energy: 16.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2204.461558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.461558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.930783 (E_RNA) where: Base-Base interactions energy: -1514.203 where: short stacking energy: -692.850 Base-Backbone interact. energy: -1.579 local terms energy: -699.149151 where: bonds (distance) C4'-P energy: -118.906 bonds (distance) P-C4' energy: -121.929 flat angles C4'-P-C4' energy: -158.028 flat angles P-C4'-P energy: -91.507 tors. eta vs tors. theta energy: -208.779 Dist. restrs. and SS energy: 10.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2143.591178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.591178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.028684 (E_RNA) where: Base-Base interactions energy: -1478.724 where: short stacking energy: -631.263 Base-Backbone interact. energy: 2.665 local terms energy: -679.969544 where: bonds (distance) C4'-P energy: -124.882 bonds (distance) P-C4' energy: -116.799 flat angles C4'-P-C4' energy: -137.869 flat angles P-C4'-P energy: -100.349 tors. eta vs tors. theta energy: -200.070 Dist. restrs. and SS energy: 12.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2019.775163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.775163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.052461 (E_RNA) where: Base-Base interactions energy: -1406.205 where: short stacking energy: -621.303 Base-Backbone interact. energy: -0.246 local terms energy: -617.600832 where: bonds (distance) C4'-P energy: -100.451 bonds (distance) P-C4' energy: -129.687 flat angles C4'-P-C4' energy: -129.108 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -178.448 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1916.545257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.545257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.418977 (E_RNA) where: Base-Base interactions energy: -1336.260 where: short stacking energy: -559.857 Base-Backbone interact. energy: -2.067 local terms energy: -586.092201 where: bonds (distance) C4'-P energy: -121.244 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -127.245 flat angles P-C4'-P energy: -85.611 tors. eta vs tors. theta energy: -147.116 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1841.138263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.138263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.803623 (E_RNA) where: Base-Base interactions energy: -1280.805 where: short stacking energy: -515.120 Base-Backbone interact. energy: -2.136 local terms energy: -570.862699 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -98.689 flat angles C4'-P-C4' energy: -119.705 flat angles P-C4'-P energy: -78.492 tors. eta vs tors. theta energy: -154.659 Dist. restrs. and SS energy: 12.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1798.318666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.318666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.633199 (E_RNA) where: Base-Base interactions energy: -1264.332 where: short stacking energy: -540.717 Base-Backbone interact. energy: 6.345 local terms energy: -553.646365 where: bonds (distance) C4'-P energy: -99.038 bonds (distance) P-C4' energy: -106.529 flat angles C4'-P-C4' energy: -119.798 flat angles P-C4'-P energy: -73.845 tors. eta vs tors. theta energy: -154.437 Dist. restrs. and SS energy: 13.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1639.355986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.355986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.910658 (E_RNA) where: Base-Base interactions energy: -1154.701 where: short stacking energy: -494.815 Base-Backbone interact. energy: 2.585 local terms energy: -500.794489 where: bonds (distance) C4'-P energy: -89.911 bonds (distance) P-C4' energy: -106.101 flat angles C4'-P-C4' energy: -100.753 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -129.468 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1575.764860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.764860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.396734 (E_RNA) where: Base-Base interactions energy: -1087.403 where: short stacking energy: -469.937 Base-Backbone interact. energy: -3.208 local terms energy: -512.785699 where: bonds (distance) C4'-P energy: -104.229 bonds (distance) P-C4' energy: -89.407 flat angles C4'-P-C4' energy: -120.255 flat angles P-C4'-P energy: -75.595 tors. eta vs tors. theta energy: -123.300 Dist. restrs. and SS energy: 27.632 (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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2342.815297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.815297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.307720 (E_RNA) where: Base-Base interactions energy: -1654.949 where: short stacking energy: -706.401 Base-Backbone interact. energy: -2.617 local terms energy: -692.741596 where: bonds (distance) C4'-P energy: -121.613 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -147.654 flat angles P-C4'-P energy: -97.786 tors. eta vs tors. theta energy: -205.159 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2290.612126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.612126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.841669 (E_RNA) where: Base-Base interactions energy: -1606.739 where: short stacking energy: -686.141 Base-Backbone interact. energy: -4.016 local terms energy: -693.086707 where: bonds (distance) C4'-P energy: -121.668 bonds (distance) P-C4' energy: -121.271 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -84.546 tors. eta vs tors. theta energy: -221.923 Dist. restrs. and SS energy: 13.230 (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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2178.448444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.448444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.605389 (E_RNA) where: Base-Base interactions energy: -1514.073 where: short stacking energy: -665.738 Base-Backbone interact. energy: -0.230 local terms energy: -673.301498 where: bonds (distance) C4'-P energy: -115.661 bonds (distance) P-C4' energy: -132.685 flat angles C4'-P-C4' energy: -135.217 flat angles P-C4'-P energy: -87.381 tors. eta vs tors. theta energy: -202.358 Dist. restrs. and SS energy: 9.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2090.422293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.422293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.145130 (E_RNA) where: Base-Base interactions energy: -1453.382 where: short stacking energy: -640.035 Base-Backbone interact. energy: 3.868 local terms energy: -655.630870 where: bonds (distance) C4'-P energy: -103.015 bonds (distance) P-C4' energy: -118.371 flat angles C4'-P-C4' energy: -142.838 flat angles P-C4'-P energy: -84.676 tors. eta vs tors. theta energy: -206.731 Dist. restrs. and SS energy: 14.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2012.556726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.556726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.071700 (E_RNA) where: Base-Base interactions energy: -1413.365 where: short stacking energy: -602.394 Base-Backbone interact. energy: -2.666 local terms energy: -605.040975 where: bonds (distance) C4'-P energy: -129.209 bonds (distance) P-C4' energy: -101.946 flat angles C4'-P-C4' energy: -126.355 flat angles P-C4'-P energy: -64.231 tors. eta vs tors. theta energy: -183.300 Dist. restrs. and SS energy: 8.515 (S_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: 133 Temperature: 1.150000 Total energy: -1910.980381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.980381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.231106 (E_RNA) where: Base-Base interactions energy: -1339.011 where: short stacking energy: -552.586 Base-Backbone interact. energy: -4.848 local terms energy: -580.372506 where: bonds (distance) C4'-P energy: -100.281 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -128.999 flat angles P-C4'-P energy: -84.417 tors. eta vs tors. theta energy: -159.172 Dist. restrs. and SS energy: 13.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1878.240627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.240627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.336417 (E_RNA) where: Base-Base interactions energy: -1313.831 where: short stacking energy: -569.606 Base-Backbone interact. energy: 0.641 local terms energy: -574.146415 where: bonds (distance) C4'-P energy: -107.711 bonds (distance) P-C4' energy: -104.946 flat angles C4'-P-C4' energy: -120.694 flat angles P-C4'-P energy: -73.662 tors. eta vs tors. theta energy: -167.133 Dist. restrs. and SS energy: 9.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1826.226746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.226746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.103777 (E_RNA) where: Base-Base interactions energy: -1276.791 where: short stacking energy: -522.128 Base-Backbone interact. energy: 0.004 local terms energy: -558.316030 where: bonds (distance) C4'-P energy: -110.057 bonds (distance) P-C4' energy: -111.831 flat angles C4'-P-C4' energy: -130.359 flat angles P-C4'-P energy: -69.525 tors. eta vs tors. theta energy: -136.544 Dist. restrs. and SS energy: 8.877 (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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1662.767426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.767426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.526703 (E_RNA) where: Base-Base interactions energy: -1173.492 where: short stacking energy: -467.954 Base-Backbone interact. energy: 0.990 local terms energy: -513.024239 where: bonds (distance) C4'-P energy: -93.047 bonds (distance) P-C4' energy: -99.166 flat angles C4'-P-C4' energy: -116.298 flat angles P-C4'-P energy: -72.424 tors. eta vs tors. theta energy: -132.090 Dist. restrs. and SS energy: 22.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1629.347825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.347825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.804598 (E_RNA) where: Base-Base interactions energy: -1122.916 where: short stacking energy: -472.548 Base-Backbone interact. energy: -1.505 local terms energy: -527.383890 where: bonds (distance) C4'-P energy: -80.845 bonds (distance) P-C4' energy: -105.010 flat angles C4'-P-C4' energy: -125.186 flat angles P-C4'-P energy: -85.787 tors. eta vs tors. theta energy: -130.556 Dist. restrs. and SS energy: 22.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2337.512081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.512081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.285917 (E_RNA) where: Base-Base interactions energy: -1630.556 where: short stacking energy: -699.163 Base-Backbone interact. energy: -3.369 local terms energy: -708.361368 where: bonds (distance) C4'-P energy: -123.888 bonds (distance) P-C4' energy: -134.189 flat angles C4'-P-C4' energy: -143.401 flat angles P-C4'-P energy: -94.471 tors. eta vs tors. theta energy: -212.412 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2305.713669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.713669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.049657 (E_RNA) where: Base-Base interactions energy: -1638.853 where: short stacking energy: -691.616 Base-Backbone interact. energy: -1.045 local terms energy: -680.151211 where: bonds (distance) C4'-P energy: -118.763 bonds (distance) P-C4' energy: -118.904 flat angles C4'-P-C4' energy: -145.592 flat angles P-C4'-P energy: -86.012 tors. eta vs tors. theta energy: -210.879 Dist. restrs. and SS energy: 14.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2213.954216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.954216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.565192 (E_RNA) where: Base-Base interactions energy: -1529.487 where: short stacking energy: -684.506 Base-Backbone interact. energy: -0.312 local terms energy: -694.766241 where: bonds (distance) C4'-P energy: -139.737 bonds (distance) P-C4' energy: -113.928 flat angles C4'-P-C4' energy: -144.068 flat angles P-C4'-P energy: -92.378 tors. eta vs tors. theta energy: -204.656 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: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2099.202449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.202449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.037230 (E_RNA) where: Base-Base interactions energy: -1459.510 where: short stacking energy: -648.667 Base-Backbone interact. energy: 1.659 local terms energy: -655.186582 where: bonds (distance) C4'-P energy: -103.731 bonds (distance) P-C4' energy: -132.764 flat angles C4'-P-C4' energy: -146.953 flat angles P-C4'-P energy: -82.368 tors. eta vs tors. theta energy: -189.371 Dist. restrs. and SS energy: 13.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2030.948603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.948603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.752085 (E_RNA) where: Base-Base interactions energy: -1420.867 where: short stacking energy: -589.193 Base-Backbone interact. energy: -1.095 local terms energy: -617.789897 where: bonds (distance) C4'-P energy: -119.874 bonds (distance) P-C4' energy: -115.932 flat angles C4'-P-C4' energy: -127.310 flat angles P-C4'-P energy: -77.534 tors. eta vs tors. theta energy: -177.140 Dist. restrs. and SS energy: 8.803 (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: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1950.818903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.818903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.878883 (E_RNA) where: Base-Base interactions energy: -1370.514 where: short stacking energy: -579.706 Base-Backbone interact. energy: -2.584 local terms energy: -595.780851 where: bonds (distance) C4'-P energy: -108.160 bonds (distance) P-C4' energy: -121.931 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -63.807 tors. eta vs tors. theta energy: -160.657 Dist. restrs. and SS energy: 18.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1900.831131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.831131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.505119 (E_RNA) where: Base-Base interactions energy: -1323.921 where: short stacking energy: -572.402 Base-Backbone interact. energy: 1.600 local terms energy: -589.185053 where: bonds (distance) C4'-P energy: -121.970 bonds (distance) P-C4' energy: -110.042 flat angles C4'-P-C4' energy: -125.520 flat angles P-C4'-P energy: -70.050 tors. eta vs tors. theta energy: -161.604 Dist. restrs. and SS energy: 10.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1843.623417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.623417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.828481 (E_RNA) where: Base-Base interactions energy: -1304.009 where: short stacking energy: -570.287 Base-Backbone interact. energy: 0.835 local terms energy: -549.654630 where: bonds (distance) C4'-P energy: -84.172 bonds (distance) P-C4' energy: -97.756 flat angles C4'-P-C4' energy: -123.568 flat angles P-C4'-P energy: -76.443 tors. eta vs tors. theta energy: -167.715 Dist. restrs. and SS energy: 9.205 (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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1681.061505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.061505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.473773 (E_RNA) where: Base-Base interactions energy: -1206.995 where: short stacking energy: -499.055 Base-Backbone interact. energy: 2.035 local terms energy: -492.513187 where: bonds (distance) C4'-P energy: -97.611 bonds (distance) P-C4' energy: -108.836 flat angles C4'-P-C4' energy: -99.111 flat angles P-C4'-P energy: -56.034 tors. eta vs tors. theta energy: -130.920 Dist. restrs. and SS energy: 16.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1554.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.600001 (E_RNA) where: Base-Base interactions energy: -1097.254 where: short stacking energy: -461.488 Base-Backbone interact. energy: 1.924 local terms energy: -475.269962 where: bonds (distance) C4'-P energy: -74.184 bonds (distance) P-C4' energy: -112.439 flat angles C4'-P-C4' energy: -108.787 flat angles P-C4'-P energy: -57.084 tors. eta vs tors. theta energy: -122.777 Dist. restrs. and SS energy: 15.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2362.082962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.082962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.491139 (E_RNA) where: Base-Base interactions energy: -1641.522 where: short stacking energy: -704.810 Base-Backbone interact. energy: -1.794 local terms energy: -724.175040 where: bonds (distance) C4'-P energy: -136.363 bonds (distance) P-C4' energy: -135.574 flat angles C4'-P-C4' energy: -146.258 flat angles P-C4'-P energy: -89.058 tors. eta vs tors. theta energy: -216.922 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2297.074255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.074255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.357789 (E_RNA) where: Base-Base interactions energy: -1632.098 where: short stacking energy: -698.609 Base-Backbone interact. energy: -0.034 local terms energy: -680.225662 where: bonds (distance) C4'-P energy: -118.049 bonds (distance) P-C4' energy: -118.600 flat angles C4'-P-C4' energy: -135.457 flat angles P-C4'-P energy: -99.227 tors. eta vs tors. theta energy: -208.892 Dist. restrs. and SS energy: 15.284 (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: 135 Temperature: 1.000000 Total energy: -2212.182509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.182509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.629688 (E_RNA) where: Base-Base interactions energy: -1525.954 where: short stacking energy: -685.432 Base-Backbone interact. energy: -1.579 local terms energy: -693.096875 where: bonds (distance) C4'-P energy: -112.379 bonds (distance) P-C4' energy: -132.163 flat angles C4'-P-C4' energy: -144.686 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -214.215 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2068.705381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.705381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.827528 (E_RNA) where: Base-Base interactions energy: -1449.971 where: short stacking energy: -630.525 Base-Backbone interact. energy: -1.501 local terms energy: -630.355306 where: bonds (distance) C4'-P energy: -118.904 bonds (distance) P-C4' energy: -100.176 flat angles C4'-P-C4' energy: -128.983 flat angles P-C4'-P energy: -103.994 tors. eta vs tors. theta energy: -178.298 Dist. restrs. and SS energy: 13.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2014.431001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.431001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.865254 (E_RNA) where: Base-Base interactions energy: -1426.457 where: short stacking energy: -626.550 Base-Backbone interact. energy: 0.272 local terms energy: -597.680336 where: bonds (distance) C4'-P energy: -100.005 bonds (distance) P-C4' energy: -105.695 flat angles C4'-P-C4' energy: -125.596 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -176.699 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: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1956.705742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.705742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.180650 (E_RNA) where: Base-Base interactions energy: -1373.202 where: short stacking energy: -587.763 Base-Backbone interact. energy: -0.068 local terms energy: -589.910647 where: bonds (distance) C4'-P energy: -98.275 bonds (distance) P-C4' energy: -113.688 flat angles C4'-P-C4' energy: -129.761 flat angles P-C4'-P energy: -76.759 tors. eta vs tors. theta energy: -171.427 Dist. restrs. and SS energy: 6.475 (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: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1851.231202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.231202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.543266 (E_RNA) where: Base-Base interactions energy: -1300.628 where: short stacking energy: -549.106 Base-Backbone interact. energy: 1.049 local terms energy: -567.963934 where: bonds (distance) C4'-P energy: -113.342 bonds (distance) P-C4' energy: -110.547 flat angles C4'-P-C4' energy: -120.880 flat angles P-C4'-P energy: -66.886 tors. eta vs tors. theta energy: -156.309 Dist. restrs. and SS energy: 16.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1829.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.800697 (E_RNA) where: Base-Base interactions energy: -1301.557 where: short stacking energy: -546.466 Base-Backbone interact. energy: 1.395 local terms energy: -542.639070 where: bonds (distance) C4'-P energy: -103.378 bonds (distance) P-C4' energy: -106.100 flat angles C4'-P-C4' energy: -114.385 flat angles P-C4'-P energy: -62.770 tors. eta vs tors. theta energy: -156.006 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1674.257151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.257151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.149685 (E_RNA) where: Base-Base interactions energy: -1159.190 where: short stacking energy: -487.889 Base-Backbone interact. energy: 0.588 local terms energy: -533.547611 where: bonds (distance) C4'-P energy: -104.405 bonds (distance) P-C4' energy: -114.943 flat angles C4'-P-C4' energy: -110.681 flat angles P-C4'-P energy: -53.532 tors. eta vs tors. theta energy: -149.986 Dist. restrs. and SS energy: 17.893 (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: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1539.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.971347 (E_RNA) where: Base-Base interactions energy: -1083.163 where: short stacking energy: -440.179 Base-Backbone interact. energy: -1.845 local terms energy: -475.962971 where: bonds (distance) C4'-P energy: -86.033 bonds (distance) P-C4' energy: -92.356 flat angles C4'-P-C4' energy: -121.219 flat angles P-C4'-P energy: -68.403 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: 20.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2398.829051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.829051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.280753 (E_RNA) where: Base-Base interactions energy: -1661.013 where: short stacking energy: -716.398 Base-Backbone interact. energy: -2.082 local terms energy: -739.185740 where: bonds (distance) C4'-P energy: -128.759 bonds (distance) P-C4' energy: -143.574 flat angles C4'-P-C4' energy: -155.608 flat angles P-C4'-P energy: -97.196 tors. eta vs tors. theta energy: -214.048 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2286.664603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.664603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.649859 (E_RNA) where: Base-Base interactions energy: -1626.548 where: short stacking energy: -688.855 Base-Backbone interact. energy: -3.472 local terms energy: -668.629254 where: bonds (distance) C4'-P energy: -110.764 bonds (distance) P-C4' energy: -125.021 flat angles C4'-P-C4' energy: -129.363 flat angles P-C4'-P energy: -98.272 tors. eta vs tors. theta energy: -205.209 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2183.450297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.450297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.915583 (E_RNA) where: Base-Base interactions energy: -1501.984 where: short stacking energy: -670.605 Base-Backbone interact. energy: -0.212 local terms energy: -687.718914 where: bonds (distance) C4'-P energy: -121.450 bonds (distance) P-C4' energy: -125.550 flat angles C4'-P-C4' energy: -145.408 flat angles P-C4'-P energy: -90.456 tors. eta vs tors. theta energy: -204.856 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -2128.712613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.712613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.870474 (E_RNA) where: Base-Base interactions energy: -1482.016 where: short stacking energy: -660.939 Base-Backbone interact. energy: -1.761 local terms energy: -657.092938 where: bonds (distance) C4'-P energy: -112.972 bonds (distance) P-C4' energy: -113.053 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -204.666 Dist. restrs. and SS energy: 12.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2036.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.442446 (E_RNA) where: Base-Base interactions energy: -1413.536 where: short stacking energy: -603.739 Base-Backbone interact. energy: -0.712 local terms energy: -632.194856 where: bonds (distance) C4'-P energy: -103.541 bonds (distance) P-C4' energy: -122.382 flat angles C4'-P-C4' energy: -128.539 flat angles P-C4'-P energy: -95.986 tors. eta vs tors. theta energy: -181.747 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1970.395587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.885888 (E_RNA) where: Base-Base interactions energy: -1359.762 where: short stacking energy: -590.168 Base-Backbone interact. energy: -0.124 local terms energy: -613.999011 where: bonds (distance) C4'-P energy: -108.146 bonds (distance) P-C4' energy: -118.544 flat angles C4'-P-C4' energy: -133.595 flat angles P-C4'-P energy: -79.022 tors. eta vs tors. theta energy: -174.692 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1854.454209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.454209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.837658 (E_RNA) where: Base-Base interactions energy: -1295.406 where: short stacking energy: -523.508 Base-Backbone interact. energy: -1.606 local terms energy: -574.826175 where: bonds (distance) C4'-P energy: -97.206 bonds (distance) P-C4' energy: -105.739 flat angles C4'-P-C4' energy: -130.741 flat angles P-C4'-P energy: -91.256 tors. eta vs tors. theta energy: -149.884 Dist. restrs. and SS energy: 17.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1815.337695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.337695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.810675 (E_RNA) where: Base-Base interactions energy: -1271.214 where: short stacking energy: -508.370 Base-Backbone interact. energy: 3.345 local terms energy: -562.941156 where: bonds (distance) C4'-P energy: -107.172 bonds (distance) P-C4' energy: -112.636 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -83.595 tors. eta vs tors. theta energy: -139.387 Dist. restrs. and SS energy: 15.473 (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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1645.439471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.439471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.310294 (E_RNA) where: Base-Base interactions energy: -1123.266 where: short stacking energy: -456.603 Base-Backbone interact. energy: -1.498 local terms energy: -539.546218 where: bonds (distance) C4'-P energy: -108.867 bonds (distance) P-C4' energy: -104.789 flat angles C4'-P-C4' energy: -119.105 flat angles P-C4'-P energy: -72.182 tors. eta vs tors. theta energy: -134.604 Dist. restrs. and SS energy: 18.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1531.453101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.453101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.995831 (E_RNA) where: Base-Base interactions energy: -1052.610 where: short stacking energy: -434.448 Base-Backbone interact. energy: 3.444 local terms energy: -511.830314 where: bonds (distance) C4'-P energy: -101.334 bonds (distance) P-C4' energy: -106.713 flat angles C4'-P-C4' energy: -119.706 flat angles P-C4'-P energy: -67.468 tors. eta vs tors. theta energy: -116.609 Dist. restrs. and SS energy: 29.543 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2371.616641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.616641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.462810 (E_RNA) where: Base-Base interactions energy: -1661.620 where: short stacking energy: -722.371 Base-Backbone interact. energy: 0.412 local terms energy: -717.254559 where: bonds (distance) C4'-P energy: -126.225 bonds (distance) P-C4' energy: -119.254 flat angles C4'-P-C4' energy: -150.811 flat angles P-C4'-P energy: -106.180 tors. eta vs tors. theta energy: -214.785 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2307.838069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.838069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.616898 (E_RNA) where: Base-Base interactions energy: -1620.612 where: short stacking energy: -706.500 Base-Backbone interact. energy: -4.179 local terms energy: -697.826176 where: bonds (distance) C4'-P energy: -122.249 bonds (distance) P-C4' energy: -108.033 flat angles C4'-P-C4' energy: -145.018 flat angles P-C4'-P energy: -110.218 tors. eta vs tors. theta energy: -212.308 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2222.514750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.514750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.496009 (E_RNA) where: Base-Base interactions energy: -1537.472 where: short stacking energy: -688.303 Base-Backbone interact. energy: 0.010 local terms energy: -695.034458 where: bonds (distance) C4'-P energy: -125.846 bonds (distance) P-C4' energy: -121.638 flat angles C4'-P-C4' energy: -146.515 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -207.234 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2081.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.604143 (E_RNA) where: Base-Base interactions energy: -1449.620 where: short stacking energy: -659.650 Base-Backbone interact. energy: -1.094 local terms energy: -642.890010 where: bonds (distance) C4'-P energy: -112.543 bonds (distance) P-C4' energy: -109.519 flat angles C4'-P-C4' energy: -138.364 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -202.810 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2042.092568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.092568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.765495 (E_RNA) where: Base-Base interactions energy: -1424.981 where: short stacking energy: -614.080 Base-Backbone interact. energy: 3.693 local terms energy: -632.477512 where: bonds (distance) C4'-P energy: -99.848 bonds (distance) P-C4' energy: -120.498 flat angles C4'-P-C4' energy: -137.170 flat angles P-C4'-P energy: -87.884 tors. eta vs tors. theta energy: -187.077 Dist. restrs. and SS energy: 11.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1974.396931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.396931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.864599 (E_RNA) where: Base-Base interactions energy: -1393.098 where: short stacking energy: -578.107 Base-Backbone interact. energy: -1.947 local terms energy: -588.819602 where: bonds (distance) C4'-P energy: -106.635 bonds (distance) P-C4' energy: -113.573 flat angles C4'-P-C4' energy: -112.875 flat angles P-C4'-P energy: -93.379 tors. eta vs tors. theta energy: -162.357 Dist. restrs. and SS energy: 9.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1900.556888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.556888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.643723 (E_RNA) where: Base-Base interactions energy: -1322.899 where: short stacking energy: -582.094 Base-Backbone interact. energy: 4.166 local terms energy: -595.910741 where: bonds (distance) C4'-P energy: -107.804 bonds (distance) P-C4' energy: -111.774 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -86.596 tors. eta vs tors. theta energy: -164.594 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: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1833.373880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.373880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.065466 (E_RNA) where: Base-Base interactions energy: -1294.081 where: short stacking energy: -548.789 Base-Backbone interact. energy: -1.381 local terms energy: -549.603348 where: bonds (distance) C4'-P energy: -95.629 bonds (distance) P-C4' energy: -101.522 flat angles C4'-P-C4' energy: -121.032 flat angles P-C4'-P energy: -82.244 tors. eta vs tors. theta energy: -149.177 Dist. restrs. and SS energy: 11.692 (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: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1712.271917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.271917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.381905 (E_RNA) where: Base-Base interactions energy: -1209.155 where: short stacking energy: -484.990 Base-Backbone interact. energy: -1.830 local terms energy: -514.396340 where: bonds (distance) C4'-P energy: -98.240 bonds (distance) P-C4' energy: -112.216 flat angles C4'-P-C4' energy: -112.825 flat angles P-C4'-P energy: -57.689 tors. eta vs tors. theta energy: -133.426 Dist. restrs. and SS energy: 13.110 (S_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: 137 Temperature: 1.350000 Total energy: -1549.624005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.624005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.170971 (E_RNA) where: Base-Base interactions energy: -1094.250 where: short stacking energy: -447.312 Base-Backbone interact. energy: 0.943 local terms energy: -477.863372 where: bonds (distance) C4'-P energy: -90.567 bonds (distance) P-C4' energy: -106.656 flat angles C4'-P-C4' energy: -103.927 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -101.068 Dist. restrs. and SS energy: 21.547 (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: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2370.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.261212 (E_RNA) where: Base-Base interactions energy: -1646.094 where: short stacking energy: -693.701 Base-Backbone interact. energy: -3.043 local terms energy: -727.123470 where: bonds (distance) C4'-P energy: -131.186 bonds (distance) P-C4' energy: -125.978 flat angles C4'-P-C4' energy: -157.259 flat angles P-C4'-P energy: -94.026 tors. eta vs tors. theta energy: -218.674 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2273.747032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.747032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.353137 (E_RNA) where: Base-Base interactions energy: -1600.079 where: short stacking energy: -708.480 Base-Backbone interact. energy: -1.692 local terms energy: -689.581832 where: bonds (distance) C4'-P energy: -120.994 bonds (distance) P-C4' energy: -118.844 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -102.470 tors. eta vs tors. theta energy: -205.314 Dist. restrs. and SS energy: 17.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2189.185472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.185472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.392700 (E_RNA) where: Base-Base interactions energy: -1548.909 where: short stacking energy: -682.205 Base-Backbone interact. energy: -0.729 local terms energy: -647.755525 where: bonds (distance) C4'-P energy: -102.791 bonds (distance) P-C4' energy: -103.129 flat angles C4'-P-C4' energy: -139.323 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -199.453 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: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2078.630727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.630727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.698694 (E_RNA) where: Base-Base interactions energy: -1426.831 where: short stacking energy: -645.048 Base-Backbone interact. energy: 1.434 local terms energy: -663.301794 where: bonds (distance) C4'-P energy: -123.711 bonds (distance) P-C4' energy: -117.251 flat angles C4'-P-C4' energy: -139.647 flat angles P-C4'-P energy: -96.415 tors. eta vs tors. theta energy: -186.278 Dist. restrs. and SS energy: 10.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2067.187130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.187130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.472238 (E_RNA) where: Base-Base interactions energy: -1452.854 where: short stacking energy: -604.412 Base-Backbone interact. energy: 2.139 local terms energy: -627.757064 where: bonds (distance) C4'-P energy: -104.504 bonds (distance) P-C4' energy: -122.516 flat angles C4'-P-C4' energy: -130.898 flat angles P-C4'-P energy: -96.788 tors. eta vs tors. theta energy: -173.052 Dist. restrs. and SS energy: 11.285 (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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2016.563015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.563015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.490847 (E_RNA) where: Base-Base interactions energy: -1412.178 where: short stacking energy: -595.913 Base-Backbone interact. energy: -1.875 local terms energy: -611.437440 where: bonds (distance) C4'-P energy: -105.662 bonds (distance) P-C4' energy: -116.215 flat angles C4'-P-C4' energy: -129.864 flat angles P-C4'-P energy: -92.870 tors. eta vs tors. theta energy: -166.826 Dist. restrs. and SS energy: 8.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1857.086963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.086963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.617127 (E_RNA) where: Base-Base interactions energy: -1306.126 where: short stacking energy: -580.892 Base-Backbone interact. energy: -1.669 local terms energy: -562.822145 where: bonds (distance) C4'-P energy: -102.645 bonds (distance) P-C4' energy: -115.943 flat angles C4'-P-C4' energy: -121.713 flat angles P-C4'-P energy: -62.288 tors. eta vs tors. theta energy: -160.233 Dist. restrs. and SS energy: 13.530 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1762.144363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.144363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.391805 (E_RNA) where: Base-Base interactions energy: -1214.109 where: short stacking energy: -520.471 Base-Backbone interact. energy: 0.507 local terms energy: -557.788989 where: bonds (distance) C4'-P energy: -100.778 bonds (distance) P-C4' energy: -115.206 flat angles C4'-P-C4' energy: -111.112 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -149.904 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1667.895447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.895447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.226646 (E_RNA) where: Base-Base interactions energy: -1165.932 where: short stacking energy: -489.682 Base-Backbone interact. energy: 4.239 local terms energy: -522.533748 where: bonds (distance) C4'-P energy: -100.504 bonds (distance) P-C4' energy: -101.299 flat angles C4'-P-C4' energy: -110.620 flat angles P-C4'-P energy: -77.941 tors. eta vs tors. theta energy: -132.169 Dist. restrs. and SS energy: 16.331 (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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1542.812885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.812885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.596801 (E_RNA) where: Base-Base interactions energy: -1116.606 where: short stacking energy: -446.928 Base-Backbone interact. energy: 0.525 local terms energy: -443.516282 where: bonds (distance) C4'-P energy: -61.461 bonds (distance) P-C4' energy: -113.733 flat angles C4'-P-C4' energy: -104.312 flat angles P-C4'-P energy: -57.540 tors. eta vs tors. theta energy: -106.471 Dist. restrs. and SS energy: 16.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2364.132574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.132574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.353424 (E_RNA) where: Base-Base interactions energy: -1652.304 where: short stacking energy: -719.289 Base-Backbone interact. energy: -2.190 local terms energy: -715.859183 where: bonds (distance) C4'-P energy: -125.672 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -139.015 flat angles P-C4'-P energy: -99.743 tors. eta vs tors. theta energy: -224.959 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2262.285424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.285424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.841868 (E_RNA) where: Base-Base interactions energy: -1569.265 where: short stacking energy: -653.517 Base-Backbone interact. energy: -2.773 local terms energy: -705.804159 where: bonds (distance) C4'-P energy: -126.816 bonds (distance) P-C4' energy: -132.820 flat angles C4'-P-C4' energy: -133.839 flat angles P-C4'-P energy: -104.356 tors. eta vs tors. theta energy: -207.974 Dist. restrs. and SS energy: 15.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2179.828334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.828334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.616917 (E_RNA) where: Base-Base interactions energy: -1496.025 where: short stacking energy: -646.840 Base-Backbone interact. energy: -2.277 local terms energy: -685.314814 where: bonds (distance) C4'-P energy: -116.784 bonds (distance) P-C4' energy: -129.058 flat angles C4'-P-C4' energy: -146.387 flat angles P-C4'-P energy: -100.981 tors. eta vs tors. theta energy: -192.104 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2063.453519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.453519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.347162 (E_RNA) where: Base-Base interactions energy: -1416.402 where: short stacking energy: -613.814 Base-Backbone interact. energy: 0.725 local terms energy: -653.670312 where: bonds (distance) C4'-P energy: -126.611 bonds (distance) P-C4' energy: -103.412 flat angles C4'-P-C4' energy: -133.490 flat angles P-C4'-P energy: -90.703 tors. eta vs tors. theta energy: -199.455 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2069.599394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.599394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.484439 (E_RNA) where: Base-Base interactions energy: -1434.554 where: short stacking energy: -632.614 Base-Backbone interact. energy: -1.082 local terms energy: -647.848424 where: bonds (distance) C4'-P energy: -128.499 bonds (distance) P-C4' energy: -113.925 flat angles C4'-P-C4' energy: -137.148 flat angles P-C4'-P energy: -80.013 tors. eta vs tors. theta energy: -188.263 Dist. restrs. and SS energy: 13.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2019.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.002227 (E_RNA) where: Base-Base interactions energy: -1433.764 where: short stacking energy: -623.798 Base-Backbone interact. energy: -3.903 local terms energy: -589.334740 where: bonds (distance) C4'-P energy: -86.997 bonds (distance) P-C4' energy: -104.783 flat angles C4'-P-C4' energy: -136.892 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -175.976 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: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1852.855554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.855554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.373768 (E_RNA) where: Base-Base interactions energy: -1311.461 where: short stacking energy: -545.619 Base-Backbone interact. energy: 0.226 local terms energy: -557.139025 where: bonds (distance) C4'-P energy: -109.101 bonds (distance) P-C4' energy: -116.683 flat angles C4'-P-C4' energy: -108.391 flat angles P-C4'-P energy: -70.113 tors. eta vs tors. theta energy: -152.852 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1771.811351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.811351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.711010 (E_RNA) where: Base-Base interactions energy: -1208.954 where: short stacking energy: -519.085 Base-Backbone interact. energy: -2.536 local terms energy: -579.221109 where: bonds (distance) C4'-P energy: -93.749 bonds (distance) P-C4' energy: -129.094 flat angles C4'-P-C4' energy: -129.568 flat angles P-C4'-P energy: -72.411 tors. eta vs tors. theta energy: -154.398 Dist. restrs. and SS energy: 18.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1700.835266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.835266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.670760 (E_RNA) where: Base-Base interactions energy: -1200.186 where: short stacking energy: -484.153 Base-Backbone interact. energy: -1.030 local terms energy: -515.454737 where: bonds (distance) C4'-P energy: -98.432 bonds (distance) P-C4' energy: -87.347 flat angles C4'-P-C4' energy: -130.925 flat angles P-C4'-P energy: -66.185 tors. eta vs tors. theta energy: -132.566 Dist. restrs. and SS energy: 15.835 (S_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: 139 Temperature: 1.350000 Total energy: -1576.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.789272 (E_RNA) where: Base-Base interactions energy: -1132.094 where: short stacking energy: -460.131 Base-Backbone interact. energy: 3.099 local terms energy: -461.794667 where: bonds (distance) C4'-P energy: -94.478 bonds (distance) P-C4' energy: -99.289 flat angles C4'-P-C4' energy: -97.205 flat angles P-C4'-P energy: -59.290 tors. eta vs tors. theta energy: -111.533 Dist. restrs. and SS energy: 13.931 (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: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2365.282403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.282403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.873949 (E_RNA) where: Base-Base interactions energy: -1654.367 where: short stacking energy: -711.063 Base-Backbone interact. energy: -3.055 local terms energy: -714.451866 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -136.796 flat angles C4'-P-C4' energy: -153.482 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -223.528 Dist. restrs. and SS energy: 6.592 (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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2271.780418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.780418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.050802 (E_RNA) where: Base-Base interactions energy: -1605.259 where: short stacking energy: -683.453 Base-Backbone interact. energy: 1.972 local terms energy: -684.763966 where: bonds (distance) C4'-P energy: -115.467 bonds (distance) P-C4' energy: -129.941 flat angles C4'-P-C4' energy: -145.415 flat angles P-C4'-P energy: -94.624 tors. eta vs tors. theta energy: -199.317 Dist. restrs. and SS energy: 16.270 (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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2166.482948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.482948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.620997 (E_RNA) where: Base-Base interactions energy: -1515.556 where: short stacking energy: -673.488 Base-Backbone interact. energy: 0.622 local terms energy: -661.687494 where: bonds (distance) C4'-P energy: -115.020 bonds (distance) P-C4' energy: -103.298 flat angles C4'-P-C4' energy: -145.088 flat angles P-C4'-P energy: -97.258 tors. eta vs tors. theta energy: -201.024 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: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2059.466032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.466032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.891969 (E_RNA) where: Base-Base interactions energy: -1425.731 where: short stacking energy: -617.250 Base-Backbone interact. energy: 1.989 local terms energy: -649.149895 where: bonds (distance) C4'-P energy: -91.044 bonds (distance) P-C4' energy: -127.958 flat angles C4'-P-C4' energy: -142.894 flat angles P-C4'-P energy: -93.696 tors. eta vs tors. theta energy: -193.558 Dist. restrs. and SS energy: 13.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2075.356899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.356899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.778208 (E_RNA) where: Base-Base interactions energy: -1428.069 where: short stacking energy: -622.770 Base-Backbone interact. energy: 2.231 local terms energy: -660.939581 where: bonds (distance) C4'-P energy: -109.588 bonds (distance) P-C4' energy: -126.641 flat angles C4'-P-C4' energy: -142.213 flat angles P-C4'-P energy: -96.288 tors. eta vs tors. theta energy: -186.210 Dist. restrs. and SS energy: 11.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1963.089774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.089774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.896896 (E_RNA) where: Base-Base interactions energy: -1375.200 where: short stacking energy: -587.094 Base-Backbone interact. energy: 2.535 local terms energy: -598.231996 where: bonds (distance) C4'-P energy: -121.254 bonds (distance) P-C4' energy: -114.381 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -67.762 tors. eta vs tors. theta energy: -171.888 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1862.638056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.638056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.349661 (E_RNA) where: Base-Base interactions energy: -1284.853 where: short stacking energy: -535.888 Base-Backbone interact. energy: 2.768 local terms energy: -589.264590 where: bonds (distance) C4'-P energy: -105.426 bonds (distance) P-C4' energy: -114.023 flat angles C4'-P-C4' energy: -136.470 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -155.169 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1771.935244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.935244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.232302 (E_RNA) where: Base-Base interactions energy: -1247.057 where: short stacking energy: -519.887 Base-Backbone interact. energy: -2.749 local terms energy: -532.426415 where: bonds (distance) C4'-P energy: -95.918 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -119.523 flat angles P-C4'-P energy: -83.444 tors. eta vs tors. theta energy: -140.209 Dist. restrs. and SS energy: 10.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1659.685048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.685048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.259299 (E_RNA) where: Base-Base interactions energy: -1184.965 where: short stacking energy: -500.725 Base-Backbone interact. energy: 2.598 local terms energy: -489.892573 where: bonds (distance) C4'-P energy: -94.151 bonds (distance) P-C4' energy: -77.254 flat angles C4'-P-C4' energy: -113.558 flat angles P-C4'-P energy: -71.180 tors. eta vs tors. theta energy: -133.750 Dist. restrs. and SS energy: 12.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1587.740301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.740301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.296625 (E_RNA) where: Base-Base interactions energy: -1149.426 where: short stacking energy: -475.702 Base-Backbone interact. energy: 1.224 local terms energy: -454.095045 where: bonds (distance) C4'-P energy: -80.906 bonds (distance) P-C4' energy: -90.918 flat angles C4'-P-C4' energy: -112.718 flat angles P-C4'-P energy: -56.128 tors. eta vs tors. theta energy: -113.425 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2371.139846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.139846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.568206 (E_RNA) where: Base-Base interactions energy: -1644.775 where: short stacking energy: -717.847 Base-Backbone interact. energy: -3.756 local terms energy: -728.036581 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -131.176 flat angles C4'-P-C4' energy: -154.247 flat angles P-C4'-P energy: -92.880 tors. eta vs tors. theta energy: -221.257 Dist. restrs. and SS energy: 5.428 (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: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2261.415473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.415473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.405153 (E_RNA) where: Base-Base interactions energy: -1578.130 where: short stacking energy: -676.223 Base-Backbone interact. energy: -0.128 local terms energy: -701.146964 where: bonds (distance) C4'-P energy: -132.567 bonds (distance) P-C4' energy: -122.873 flat angles C4'-P-C4' energy: -143.254 flat angles P-C4'-P energy: -95.954 tors. eta vs tors. theta energy: -206.499 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: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2173.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.827075 (E_RNA) where: Base-Base interactions energy: -1510.244 where: short stacking energy: -649.899 Base-Backbone interact. energy: -1.187 local terms energy: -670.395571 where: bonds (distance) C4'-P energy: -111.760 bonds (distance) P-C4' energy: -123.372 flat angles C4'-P-C4' energy: -141.956 flat angles P-C4'-P energy: -96.275 tors. eta vs tors. theta energy: -197.033 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2120.012051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.012051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.159588 (E_RNA) where: Base-Base interactions energy: -1439.639 where: short stacking energy: -622.201 Base-Backbone interact. energy: -3.500 local terms energy: -688.020281 where: bonds (distance) C4'-P energy: -112.911 bonds (distance) P-C4' energy: -130.937 flat angles C4'-P-C4' energy: -145.249 flat angles P-C4'-P energy: -107.125 tors. eta vs tors. theta energy: -191.798 Dist. restrs. and SS energy: 11.148 (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: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2067.573251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.573251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.882550 (E_RNA) where: Base-Base interactions energy: -1441.388 where: short stacking energy: -614.893 Base-Backbone interact. energy: -1.304 local terms energy: -637.190564 where: bonds (distance) C4'-P energy: -114.249 bonds (distance) P-C4' energy: -113.800 flat angles C4'-P-C4' energy: -145.792 flat angles P-C4'-P energy: -79.546 tors. eta vs tors. theta energy: -183.804 Dist. restrs. and SS energy: 12.309 (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: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1948.297589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.297589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.747348 (E_RNA) where: Base-Base interactions energy: -1365.555 where: short stacking energy: -569.852 Base-Backbone interact. energy: -0.515 local terms energy: -592.677171 where: bonds (distance) C4'-P energy: -108.860 bonds (distance) P-C4' energy: -103.076 flat angles C4'-P-C4' energy: -135.709 flat angles P-C4'-P energy: -69.544 tors. eta vs tors. theta energy: -175.487 Dist. restrs. and SS energy: 10.450 (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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1867.529680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.529680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.813976 (E_RNA) where: Base-Base interactions energy: -1295.132 where: short stacking energy: -545.416 Base-Backbone interact. energy: 0.333 local terms energy: -579.015216 where: bonds (distance) C4'-P energy: -114.250 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -111.568 flat angles P-C4'-P energy: -75.317 tors. eta vs tors. theta energy: -151.740 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: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1795.220893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.220893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.175279 (E_RNA) where: Base-Base interactions energy: -1264.077 where: short stacking energy: -536.148 Base-Backbone interact. energy: 2.416 local terms energy: -540.514326 where: bonds (distance) C4'-P energy: -92.844 bonds (distance) P-C4' energy: -105.874 flat angles C4'-P-C4' energy: -123.383 flat angles P-C4'-P energy: -76.315 tors. eta vs tors. theta energy: -142.098 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: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1674.836005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.836005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.238884 (E_RNA) where: Base-Base interactions energy: -1172.268 where: short stacking energy: -462.294 Base-Backbone interact. energy: 1.163 local terms energy: -521.134336 where: bonds (distance) C4'-P energy: -88.803 bonds (distance) P-C4' energy: -100.863 flat angles C4'-P-C4' energy: -113.844 flat angles P-C4'-P energy: -93.150 tors. eta vs tors. theta energy: -124.474 Dist. restrs. and SS energy: 17.403 (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: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1527.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.988469 (E_RNA) where: Base-Base interactions energy: -1093.049 where: short stacking energy: -441.281 Base-Backbone interact. energy: -0.038 local terms energy: -461.901449 where: bonds (distance) C4'-P energy: -86.739 bonds (distance) P-C4' energy: -90.216 flat angles C4'-P-C4' energy: -112.756 flat angles P-C4'-P energy: -59.839 tors. eta vs tors. theta energy: -112.351 Dist. restrs. and SS energy: 27.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2349.256113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.256113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.475716 (E_RNA) where: Base-Base interactions energy: -1634.358 where: short stacking energy: -686.680 Base-Backbone interact. energy: -1.910 local terms energy: -719.207801 where: bonds (distance) C4'-P energy: -116.888 bonds (distance) P-C4' energy: -138.283 flat angles C4'-P-C4' energy: -158.182 flat angles P-C4'-P energy: -98.620 tors. eta vs tors. theta energy: -207.235 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2258.887617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.887617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.929014 (E_RNA) where: Base-Base interactions energy: -1592.102 where: short stacking energy: -695.175 Base-Backbone interact. energy: -1.530 local terms energy: -686.296798 where: bonds (distance) C4'-P energy: -114.509 bonds (distance) P-C4' energy: -122.603 flat angles C4'-P-C4' energy: -145.076 flat angles P-C4'-P energy: -91.124 tors. eta vs tors. theta energy: -212.985 Dist. restrs. and SS energy: 21.041 (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: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2185.953946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.953946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.908181 (E_RNA) where: Base-Base interactions energy: -1525.136 where: short stacking energy: -681.990 Base-Backbone interact. energy: -0.430 local terms energy: -664.341863 where: bonds (distance) C4'-P energy: -114.174 bonds (distance) P-C4' energy: -110.937 flat angles C4'-P-C4' energy: -143.136 flat angles P-C4'-P energy: -89.663 tors. eta vs tors. theta energy: -206.432 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2099.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.973172 (E_RNA) where: Base-Base interactions energy: -1451.768 where: short stacking energy: -640.587 Base-Backbone interact. energy: 0.012 local terms energy: -654.217764 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -119.382 flat angles C4'-P-C4' energy: -135.013 flat angles P-C4'-P energy: -91.879 tors. eta vs tors. theta energy: -195.110 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -2078.311125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.311125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.917511 (E_RNA) where: Base-Base interactions energy: -1451.811 where: short stacking energy: -629.187 Base-Backbone interact. energy: -2.963 local terms energy: -635.143523 where: bonds (distance) C4'-P energy: -108.704 bonds (distance) P-C4' energy: -115.596 flat angles C4'-P-C4' energy: -133.399 flat angles P-C4'-P energy: -88.178 tors. eta vs tors. theta energy: -189.266 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: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2014.822996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.822996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.524484 (E_RNA) where: Base-Base interactions energy: -1369.680 where: short stacking energy: -599.687 Base-Backbone interact. energy: 0.078 local terms energy: -648.922998 where: bonds (distance) C4'-P energy: -117.678 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -143.168 flat angles P-C4'-P energy: -97.760 tors. eta vs tors. theta energy: -174.968 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1851.690630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.690630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.135350 (E_RNA) where: Base-Base interactions energy: -1297.796 where: short stacking energy: -532.139 Base-Backbone interact. energy: 2.241 local terms energy: -565.580119 where: bonds (distance) C4'-P energy: -116.117 bonds (distance) P-C4' energy: -94.603 flat angles C4'-P-C4' energy: -130.420 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -143.723 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1776.626459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.626459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.173001 (E_RNA) where: Base-Base interactions energy: -1223.393 where: short stacking energy: -518.618 Base-Backbone interact. energy: -1.413 local terms energy: -563.367208 where: bonds (distance) C4'-P energy: -119.594 bonds (distance) P-C4' energy: -100.737 flat angles C4'-P-C4' energy: -119.236 flat angles P-C4'-P energy: -83.377 tors. eta vs tors. theta energy: -140.425 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1652.041085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.041085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.508698 (E_RNA) where: Base-Base interactions energy: -1140.954 where: short stacking energy: -476.520 Base-Backbone interact. energy: 2.493 local terms energy: -524.047684 where: bonds (distance) C4'-P energy: -95.649 bonds (distance) P-C4' energy: -97.709 flat angles C4'-P-C4' energy: -125.879 flat angles P-C4'-P energy: -71.511 tors. eta vs tors. theta energy: -133.300 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1592.765216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.765216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.959447 (E_RNA) where: Base-Base interactions energy: -1118.820 where: short stacking energy: -500.742 Base-Backbone interact. energy: 0.393 local terms energy: -499.532368 where: bonds (distance) C4'-P energy: -96.339 bonds (distance) P-C4' energy: -97.056 flat angles C4'-P-C4' energy: -106.041 flat angles P-C4'-P energy: -68.445 tors. eta vs tors. theta energy: -131.650 Dist. restrs. and SS energy: 25.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2368.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.090018 (E_RNA) where: Base-Base interactions energy: -1647.470 where: short stacking energy: -713.687 Base-Backbone interact. energy: -2.159 local terms energy: -725.461499 where: bonds (distance) C4'-P energy: -133.663 bonds (distance) P-C4' energy: -128.064 flat angles C4'-P-C4' energy: -152.757 flat angles P-C4'-P energy: -100.948 tors. eta vs tors. theta energy: -210.029 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2241.077338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.077338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.017357 (E_RNA) where: Base-Base interactions energy: -1568.256 where: short stacking energy: -685.594 Base-Backbone interact. energy: -0.261 local terms energy: -677.500393 where: bonds (distance) C4'-P energy: -116.278 bonds (distance) P-C4' energy: -127.741 flat angles C4'-P-C4' energy: -138.952 flat angles P-C4'-P energy: -94.968 tors. eta vs tors. theta energy: -199.562 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2213.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.656354 (E_RNA) where: Base-Base interactions energy: -1545.843 where: short stacking energy: -677.156 Base-Backbone interact. energy: -3.897 local terms energy: -682.916565 where: bonds (distance) C4'-P energy: -111.792 bonds (distance) P-C4' energy: -125.379 flat angles C4'-P-C4' energy: -152.640 flat angles P-C4'-P energy: -90.791 tors. eta vs tors. theta energy: -202.313 Dist. restrs. and SS energy: 18.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2112.583197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.583197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.883826 (E_RNA) where: Base-Base interactions energy: -1467.057 where: short stacking energy: -648.479 Base-Backbone interact. energy: -0.124 local terms energy: -655.702769 where: bonds (distance) C4'-P energy: -119.821 bonds (distance) P-C4' energy: -128.540 flat angles C4'-P-C4' energy: -137.833 flat angles P-C4'-P energy: -77.113 tors. eta vs tors. theta energy: -192.396 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2015.047001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.047001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.930828 (E_RNA) where: Base-Base interactions energy: -1432.486 where: short stacking energy: -599.118 Base-Backbone interact. energy: -0.287 local terms energy: -595.157720 where: bonds (distance) C4'-P energy: -104.484 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -128.140 flat angles P-C4'-P energy: -85.298 tors. eta vs tors. theta energy: -163.533 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1979.580761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.580761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.909901 (E_RNA) where: Base-Base interactions energy: -1388.471 where: short stacking energy: -605.940 Base-Backbone interact. energy: -2.250 local terms energy: -596.188667 where: bonds (distance) C4'-P energy: -116.258 bonds (distance) P-C4' energy: -110.349 flat angles C4'-P-C4' energy: -122.611 flat angles P-C4'-P energy: -74.236 tors. eta vs tors. theta energy: -172.734 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1844.072436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.072436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.993257 (E_RNA) where: Base-Base interactions energy: -1310.733 where: short stacking energy: -546.239 Base-Backbone interact. energy: 0.163 local terms energy: -548.423530 where: bonds (distance) C4'-P energy: -109.587 bonds (distance) P-C4' energy: -113.698 flat angles C4'-P-C4' energy: -106.261 flat angles P-C4'-P energy: -80.079 tors. eta vs tors. theta energy: -138.798 Dist. restrs. and SS energy: 14.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1806.240431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.240431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.148846 (E_RNA) where: Base-Base interactions energy: -1253.719 where: short stacking energy: -534.326 Base-Backbone interact. energy: 0.292 local terms energy: -562.721686 where: bonds (distance) C4'-P energy: -96.393 bonds (distance) P-C4' energy: -97.110 flat angles C4'-P-C4' energy: -123.896 flat angles P-C4'-P energy: -86.693 tors. eta vs tors. theta energy: -158.629 Dist. restrs. and SS energy: 9.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1654.346280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.346280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.977341 (E_RNA) where: Base-Base interactions energy: -1165.950 where: short stacking energy: -478.748 Base-Backbone interact. energy: -2.894 local terms energy: -504.133454 where: bonds (distance) C4'-P energy: -74.651 bonds (distance) P-C4' energy: -114.744 flat angles C4'-P-C4' energy: -103.831 flat angles P-C4'-P energy: -85.789 tors. eta vs tors. theta energy: -125.118 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1599.421914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.421914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.080306 (E_RNA) where: Base-Base interactions energy: -1140.018 where: short stacking energy: -488.990 Base-Backbone interact. energy: 0.158 local terms energy: -480.220670 where: bonds (distance) C4'-P energy: -73.917 bonds (distance) P-C4' energy: -84.563 flat angles C4'-P-C4' energy: -114.689 flat angles P-C4'-P energy: -76.110 tors. eta vs tors. theta energy: -130.943 Dist. restrs. and SS energy: 20.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2362.772357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.772357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.949615 (E_RNA) where: Base-Base interactions energy: -1642.518 where: short stacking energy: -697.678 Base-Backbone interact. energy: -3.670 local terms energy: -723.761337 where: bonds (distance) C4'-P energy: -123.966 bonds (distance) P-C4' energy: -127.666 flat angles C4'-P-C4' energy: -155.523 flat angles P-C4'-P energy: -103.543 tors. eta vs tors. theta energy: -213.063 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2253.888958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.888958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.259396 (E_RNA) where: Base-Base interactions energy: -1553.317 where: short stacking energy: -703.935 Base-Backbone interact. energy: 0.525 local terms energy: -705.467903 where: bonds (distance) C4'-P energy: -117.325 bonds (distance) P-C4' energy: -132.172 flat angles C4'-P-C4' energy: -145.660 flat angles P-C4'-P energy: -92.053 tors. eta vs tors. theta energy: -218.257 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2197.016558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.016558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.485490 (E_RNA) where: Base-Base interactions energy: -1553.923 where: short stacking energy: -672.933 Base-Backbone interact. energy: -1.971 local terms energy: -655.591188 where: bonds (distance) C4'-P energy: -120.326 bonds (distance) P-C4' energy: -125.463 flat angles C4'-P-C4' energy: -134.218 flat angles P-C4'-P energy: -84.143 tors. eta vs tors. theta energy: -191.441 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2093.400616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.400616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.391539 (E_RNA) where: Base-Base interactions energy: -1434.344 where: short stacking energy: -616.873 Base-Backbone interact. energy: -0.948 local terms energy: -671.099678 where: bonds (distance) C4'-P energy: -121.250 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -138.439 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -192.844 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2067.165531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.165531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.251444 (E_RNA) where: Base-Base interactions energy: -1417.352 where: short stacking energy: -622.615 Base-Backbone interact. energy: -1.900 local terms energy: -657.000040 where: bonds (distance) C4'-P energy: -118.667 bonds (distance) P-C4' energy: -118.420 flat angles C4'-P-C4' energy: -136.009 flat angles P-C4'-P energy: -98.898 tors. eta vs tors. theta energy: -185.006 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: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1976.227768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.227768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.466530 (E_RNA) where: Base-Base interactions energy: -1376.696 where: short stacking energy: -566.157 Base-Backbone interact. energy: -3.353 local terms energy: -604.417640 where: bonds (distance) C4'-P energy: -106.465 bonds (distance) P-C4' energy: -106.649 flat angles C4'-P-C4' energy: -133.216 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -170.897 Dist. restrs. and SS energy: 8.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1837.876747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.876747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.990773 (E_RNA) where: Base-Base interactions energy: -1287.930 where: short stacking energy: -561.809 Base-Backbone interact. energy: -1.750 local terms energy: -561.310943 where: bonds (distance) C4'-P energy: -104.974 bonds (distance) P-C4' energy: -104.755 flat angles C4'-P-C4' energy: -123.128 flat angles P-C4'-P energy: -72.859 tors. eta vs tors. theta energy: -155.595 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1840.160177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.160177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.415096 (E_RNA) where: Base-Base interactions energy: -1292.049 where: short stacking energy: -537.718 Base-Backbone interact. energy: -2.521 local terms energy: -549.845014 where: bonds (distance) C4'-P energy: -89.987 bonds (distance) P-C4' energy: -113.017 flat angles C4'-P-C4' energy: -115.682 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -156.316 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1652.515039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.515039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.178478 (E_RNA) where: Base-Base interactions energy: -1139.736 where: short stacking energy: -491.244 Base-Backbone interact. energy: 0.365 local terms energy: -537.806908 where: bonds (distance) C4'-P energy: -106.298 bonds (distance) P-C4' energy: -97.727 flat angles C4'-P-C4' energy: -125.726 flat angles P-C4'-P energy: -70.279 tors. eta vs tors. theta energy: -137.776 Dist. restrs. and SS energy: 24.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1660.591547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.251424 (E_RNA) where: Base-Base interactions energy: -1159.954 where: short stacking energy: -453.852 Base-Backbone interact. energy: -1.230 local terms energy: -516.066859 where: bonds (distance) C4'-P energy: -106.971 bonds (distance) P-C4' energy: -115.452 flat angles C4'-P-C4' energy: -99.317 flat angles P-C4'-P energy: -80.309 tors. eta vs tors. theta energy: -114.018 Dist. restrs. and SS energy: 16.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2359.117916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.117916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.896663 (E_RNA) where: Base-Base interactions energy: -1624.521 where: short stacking energy: -685.140 Base-Backbone interact. energy: -3.704 local terms energy: -737.672080 where: bonds (distance) C4'-P energy: -137.675 bonds (distance) P-C4' energy: -137.392 flat angles C4'-P-C4' energy: -146.097 flat angles P-C4'-P energy: -113.885 tors. eta vs tors. theta energy: -202.623 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2272.556365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.556365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.141530 (E_RNA) where: Base-Base interactions energy: -1561.273 where: short stacking energy: -697.129 Base-Backbone interact. energy: 2.140 local terms energy: -717.009133 where: bonds (distance) C4'-P energy: -109.649 bonds (distance) P-C4' energy: -134.843 flat angles C4'-P-C4' energy: -154.490 flat angles P-C4'-P energy: -101.875 tors. eta vs tors. theta energy: -216.152 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2212.673655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.673655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.997924 (E_RNA) where: Base-Base interactions energy: -1555.428 where: short stacking energy: -670.567 Base-Backbone interact. energy: -0.414 local terms energy: -675.156306 where: bonds (distance) C4'-P energy: -117.507 bonds (distance) P-C4' energy: -121.112 flat angles C4'-P-C4' energy: -140.619 flat angles P-C4'-P energy: -95.655 tors. eta vs tors. theta energy: -200.263 Dist. restrs. and SS energy: 18.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2111.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.535030 (E_RNA) where: Base-Base interactions energy: -1461.218 where: short stacking energy: -634.773 Base-Backbone interact. energy: 0.667 local terms energy: -663.983685 where: bonds (distance) C4'-P energy: -124.741 bonds (distance) P-C4' energy: -116.376 flat angles C4'-P-C4' energy: -136.607 flat angles P-C4'-P energy: -90.003 tors. eta vs tors. theta energy: -196.257 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2051.440639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.440639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.807817 (E_RNA) where: Base-Base interactions energy: -1436.431 where: short stacking energy: -629.252 Base-Backbone interact. energy: 5.121 local terms energy: -626.497650 where: bonds (distance) C4'-P energy: -122.474 bonds (distance) P-C4' energy: -111.071 flat angles C4'-P-C4' energy: -133.179 flat angles P-C4'-P energy: -74.990 tors. eta vs tors. theta energy: -184.783 Dist. restrs. and SS energy: 6.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1959.480195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.480195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.367469 (E_RNA) where: Base-Base interactions energy: -1367.141 where: short stacking energy: -560.580 Base-Backbone interact. energy: -1.665 local terms energy: -599.561756 where: bonds (distance) C4'-P energy: -106.818 bonds (distance) P-C4' energy: -111.264 flat angles C4'-P-C4' energy: -133.458 flat angles P-C4'-P energy: -84.957 tors. eta vs tors. theta energy: -163.065 Dist. restrs. and SS energy: 8.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1865.993180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.993180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.158921 (E_RNA) where: Base-Base interactions energy: -1304.108 where: short stacking energy: -559.752 Base-Backbone interact. energy: 0.269 local terms energy: -569.320622 where: bonds (distance) C4'-P energy: -102.724 bonds (distance) P-C4' energy: -99.384 flat angles C4'-P-C4' energy: -123.091 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -168.345 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1854.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.993845 (E_RNA) where: Base-Base interactions energy: -1321.961 where: short stacking energy: -530.991 Base-Backbone interact. energy: -0.756 local terms energy: -540.276840 where: bonds (distance) C4'-P energy: -90.444 bonds (distance) P-C4' energy: -112.924 flat angles C4'-P-C4' energy: -116.251 flat angles P-C4'-P energy: -80.185 tors. eta vs tors. theta energy: -140.473 Dist. restrs. and SS energy: 8.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1647.290938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.290938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.410569 (E_RNA) where: Base-Base interactions energy: -1157.164 where: short stacking energy: -507.300 Base-Backbone interact. energy: -0.246 local terms energy: -504.000261 where: bonds (distance) C4'-P energy: -111.870 bonds (distance) P-C4' energy: -92.784 flat angles C4'-P-C4' energy: -91.350 flat angles P-C4'-P energy: -63.808 tors. eta vs tors. theta energy: -144.188 Dist. restrs. and SS energy: 14.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1595.727805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.727805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.605817 (E_RNA) where: Base-Base interactions energy: -1117.595 where: short stacking energy: -455.043 Base-Backbone interact. energy: -0.681 local terms energy: -488.329912 where: bonds (distance) C4'-P energy: -96.877 bonds (distance) P-C4' energy: -108.280 flat angles C4'-P-C4' energy: -103.876 flat angles P-C4'-P energy: -60.389 tors. eta vs tors. theta energy: -118.908 Dist. restrs. and SS energy: 10.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2369.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.103535 (E_RNA) where: Base-Base interactions energy: -1627.765 where: short stacking energy: -706.268 Base-Backbone interact. energy: 0.249 local terms energy: -747.587058 where: bonds (distance) C4'-P energy: -149.670 bonds (distance) P-C4' energy: -140.847 flat angles C4'-P-C4' energy: -147.797 flat angles P-C4'-P energy: -96.046 tors. eta vs tors. theta energy: -213.227 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2265.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.421467 (E_RNA) where: Base-Base interactions energy: -1557.936 where: short stacking energy: -671.161 Base-Backbone interact. energy: -0.949 local terms energy: -713.536271 where: bonds (distance) C4'-P energy: -119.431 bonds (distance) P-C4' energy: -132.688 flat angles C4'-P-C4' energy: -151.857 flat angles P-C4'-P energy: -99.108 tors. eta vs tors. theta energy: -210.452 Dist. restrs. and SS energy: 6.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2199.088653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.088653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.730512 (E_RNA) where: Base-Base interactions energy: -1541.979 where: short stacking energy: -648.441 Base-Backbone interact. energy: 0.414 local terms energy: -669.165803 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -114.921 flat angles C4'-P-C4' energy: -145.487 flat angles P-C4'-P energy: -89.984 tors. eta vs tors. theta energy: -198.774 Dist. restrs. and SS energy: 11.642 (S_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: 146 Temperature: 1.050000 Total energy: -2089.522886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.522886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.881403 (E_RNA) where: Base-Base interactions energy: -1453.082 where: short stacking energy: -639.856 Base-Backbone interact. energy: -1.982 local terms energy: -642.817151 where: bonds (distance) C4'-P energy: -124.873 bonds (distance) P-C4' energy: -114.065 flat angles C4'-P-C4' energy: -133.773 flat angles P-C4'-P energy: -91.140 tors. eta vs tors. theta energy: -178.966 Dist. restrs. and SS energy: 8.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2060.617803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.617803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.696273 (E_RNA) where: Base-Base interactions energy: -1469.307 where: short stacking energy: -639.614 Base-Backbone interact. energy: 1.554 local terms energy: -604.943697 where: bonds (distance) C4'-P energy: -95.014 bonds (distance) P-C4' energy: -115.178 flat angles C4'-P-C4' energy: -137.149 flat angles P-C4'-P energy: -82.935 tors. eta vs tors. theta energy: -174.668 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1964.087435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.087435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.002890 (E_RNA) where: Base-Base interactions energy: -1384.241 where: short stacking energy: -577.888 Base-Backbone interact. energy: -4.490 local terms energy: -587.272340 where: bonds (distance) C4'-P energy: -105.044 bonds (distance) P-C4' energy: -114.173 flat angles C4'-P-C4' energy: -115.729 flat angles P-C4'-P energy: -84.356 tors. eta vs tors. theta energy: -167.970 Dist. restrs. and SS energy: 11.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1892.248677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.248677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.532757 (E_RNA) where: Base-Base interactions energy: -1318.720 where: short stacking energy: -556.603 Base-Backbone interact. energy: 1.101 local terms energy: -584.914190 where: bonds (distance) C4'-P energy: -118.186 bonds (distance) P-C4' energy: -98.146 flat angles C4'-P-C4' energy: -127.436 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -161.577 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1835.873911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.873911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.628004 (E_RNA) where: Base-Base interactions energy: -1296.609 where: short stacking energy: -529.312 Base-Backbone interact. energy: 0.212 local terms energy: -546.231257 where: bonds (distance) C4'-P energy: -79.653 bonds (distance) P-C4' energy: -103.832 flat angles C4'-P-C4' energy: -129.245 flat angles P-C4'-P energy: -85.472 tors. eta vs tors. theta energy: -148.030 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1661.349649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.349649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.568458 (E_RNA) where: Base-Base interactions energy: -1160.162 where: short stacking energy: -509.612 Base-Backbone interact. energy: 1.829 local terms energy: -518.236233 where: bonds (distance) C4'-P energy: -98.380 bonds (distance) P-C4' energy: -109.950 flat angles C4'-P-C4' energy: -115.039 flat angles P-C4'-P energy: -57.083 tors. eta vs tors. theta energy: -137.785 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1633.983069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.983069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.621469 (E_RNA) where: Base-Base interactions energy: -1143.890 where: short stacking energy: -457.019 Base-Backbone interact. energy: -0.498 local terms energy: -503.232937 where: bonds (distance) C4'-P energy: -102.493 bonds (distance) P-C4' energy: -102.799 flat angles C4'-P-C4' energy: -107.716 flat angles P-C4'-P energy: -62.514 tors. eta vs tors. theta energy: -127.711 Dist. restrs. and SS energy: 13.638 (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: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2367.025329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.025329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.870488 (E_RNA) where: Base-Base interactions energy: -1665.934 where: short stacking energy: -712.760 Base-Backbone interact. energy: -2.365 local terms energy: -705.571409 where: bonds (distance) C4'-P energy: -127.834 bonds (distance) P-C4' energy: -125.391 flat angles C4'-P-C4' energy: -148.578 flat angles P-C4'-P energy: -89.343 tors. eta vs tors. theta energy: -214.425 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2300.374186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.374186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.461680 (E_RNA) where: Base-Base interactions energy: -1568.270 where: short stacking energy: -694.915 Base-Backbone interact. energy: -2.624 local terms energy: -734.567301 where: bonds (distance) C4'-P energy: -114.918 bonds (distance) P-C4' energy: -142.796 flat angles C4'-P-C4' energy: -155.354 flat angles P-C4'-P energy: -104.880 tors. eta vs tors. theta energy: -216.619 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: 3, replica: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2177.232755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.232755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.619112 (E_RNA) where: Base-Base interactions energy: -1519.636 where: short stacking energy: -658.464 Base-Backbone interact. energy: -2.865 local terms energy: -674.118067 where: bonds (distance) C4'-P energy: -116.904 bonds (distance) P-C4' energy: -128.321 flat angles C4'-P-C4' energy: -143.080 flat angles P-C4'-P energy: -83.971 tors. eta vs tors. theta energy: -201.842 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2087.664643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.664643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.625896 (E_RNA) where: Base-Base interactions energy: -1485.115 where: short stacking energy: -640.670 Base-Backbone interact. energy: -3.034 local terms energy: -610.477391 where: bonds (distance) C4'-P energy: -100.957 bonds (distance) P-C4' energy: -118.154 flat angles C4'-P-C4' energy: -116.983 flat angles P-C4'-P energy: -85.827 tors. eta vs tors. theta energy: -188.557 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: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2019.437708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.437708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.503329 (E_RNA) where: Base-Base interactions energy: -1406.930 where: short stacking energy: -641.167 Base-Backbone interact. energy: 1.020 local terms energy: -626.593531 where: bonds (distance) C4'-P energy: -118.350 bonds (distance) P-C4' energy: -112.168 flat angles C4'-P-C4' energy: -120.812 flat angles P-C4'-P energy: -93.417 tors. eta vs tors. theta energy: -181.846 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1972.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.782602 (E_RNA) where: Base-Base interactions energy: -1395.301 where: short stacking energy: -597.989 Base-Backbone interact. energy: -3.089 local terms energy: -579.393245 where: bonds (distance) C4'-P energy: -100.627 bonds (distance) P-C4' energy: -109.893 flat angles C4'-P-C4' energy: -132.661 flat angles P-C4'-P energy: -62.663 tors. eta vs tors. theta energy: -173.549 Dist. restrs. and SS energy: 5.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1901.105085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.105085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.755137 (E_RNA) where: Base-Base interactions energy: -1311.498 where: short stacking energy: -544.332 Base-Backbone interact. energy: -2.837 local terms energy: -595.420173 where: bonds (distance) C4'-P energy: -100.506 bonds (distance) P-C4' energy: -110.548 flat angles C4'-P-C4' energy: -134.353 flat angles P-C4'-P energy: -82.194 tors. eta vs tors. theta energy: -167.819 Dist. restrs. and SS energy: 8.650 (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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1817.782738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.782738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.862351 (E_RNA) where: Base-Base interactions energy: -1273.826 where: short stacking energy: -530.957 Base-Backbone interact. energy: 2.997 local terms energy: -552.033359 where: bonds (distance) C4'-P energy: -90.402 bonds (distance) P-C4' energy: -109.972 flat angles C4'-P-C4' energy: -127.291 flat angles P-C4'-P energy: -77.530 tors. eta vs tors. theta energy: -146.839 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1647.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.803306 (E_RNA) where: Base-Base interactions energy: -1143.522 where: short stacking energy: -472.181 Base-Backbone interact. energy: 4.501 local terms energy: -530.781922 where: bonds (distance) C4'-P energy: -111.263 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -105.518 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -118.038 Dist. restrs. and SS energy: 22.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1546.249666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.249666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.025197 (E_RNA) where: Base-Base interactions energy: -1051.046 where: short stacking energy: -428.627 Base-Backbone interact. energy: 2.196 local terms energy: -510.174987 where: bonds (distance) C4'-P energy: -120.880 bonds (distance) P-C4' energy: -92.971 flat angles C4'-P-C4' energy: -121.158 flat angles P-C4'-P energy: -67.446 tors. eta vs tors. theta energy: -107.719 Dist. restrs. and SS energy: 12.776 (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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2392.810652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.810652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.629009 (E_RNA) where: Base-Base interactions energy: -1658.104 where: short stacking energy: -716.283 Base-Backbone interact. energy: -1.905 local terms energy: -738.620927 where: bonds (distance) C4'-P energy: -129.354 bonds (distance) P-C4' energy: -128.652 flat angles C4'-P-C4' energy: -150.316 flat angles P-C4'-P energy: -108.102 tors. eta vs tors. theta energy: -222.197 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: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2255.512982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.512982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.609801 (E_RNA) where: Base-Base interactions energy: -1559.519 where: short stacking energy: -675.195 Base-Backbone interact. energy: -0.948 local terms energy: -699.143299 where: bonds (distance) C4'-P energy: -131.861 bonds (distance) P-C4' energy: -119.172 flat angles C4'-P-C4' energy: -143.157 flat angles P-C4'-P energy: -104.707 tors. eta vs tors. theta energy: -200.247 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2231.509573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.509573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.204714 (E_RNA) where: Base-Base interactions energy: -1572.197 where: short stacking energy: -672.965 Base-Backbone interact. energy: 1.213 local terms energy: -679.220879 where: bonds (distance) C4'-P energy: -130.613 bonds (distance) P-C4' energy: -114.319 flat angles C4'-P-C4' energy: -147.699 flat angles P-C4'-P energy: -93.897 tors. eta vs tors. theta energy: -192.692 Dist. restrs. and SS energy: 18.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2066.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.368808 (E_RNA) where: Base-Base interactions energy: -1436.851 where: short stacking energy: -637.014 Base-Backbone interact. energy: -1.109 local terms energy: -640.408947 where: bonds (distance) C4'-P energy: -122.515 bonds (distance) P-C4' energy: -112.990 flat angles C4'-P-C4' energy: -133.987 flat angles P-C4'-P energy: -78.775 tors. eta vs tors. theta energy: -192.142 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2029.207363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.207363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.402794 (E_RNA) where: Base-Base interactions energy: -1404.806 where: short stacking energy: -614.655 Base-Backbone interact. energy: 3.964 local terms energy: -635.561541 where: bonds (distance) C4'-P energy: -115.684 bonds (distance) P-C4' energy: -120.259 flat angles C4'-P-C4' energy: -129.413 flat angles P-C4'-P energy: -86.900 tors. eta vs tors. theta energy: -183.306 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1986.199024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.199024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.945393 (E_RNA) where: Base-Base interactions energy: -1393.690 where: short stacking energy: -581.067 Base-Backbone interact. energy: -3.001 local terms energy: -594.255330 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -113.978 flat angles C4'-P-C4' energy: -119.677 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -174.980 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: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1833.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.496901 (E_RNA) where: Base-Base interactions energy: -1261.465 where: short stacking energy: -531.843 Base-Backbone interact. energy: -4.280 local terms energy: -575.752419 where: bonds (distance) C4'-P energy: -114.660 bonds (distance) P-C4' energy: -123.639 flat angles C4'-P-C4' energy: -127.249 flat angles P-C4'-P energy: -67.924 tors. eta vs tors. theta energy: -142.281 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1837.444743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.444743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.927865 (E_RNA) where: Base-Base interactions energy: -1267.604 where: short stacking energy: -538.146 Base-Backbone interact. energy: 3.528 local terms energy: -581.851838 where: bonds (distance) C4'-P energy: -118.854 bonds (distance) P-C4' energy: -116.270 flat angles C4'-P-C4' energy: -112.412 flat angles P-C4'-P energy: -81.249 tors. eta vs tors. theta energy: -153.067 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1683.280912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.280912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.366179 (E_RNA) where: Base-Base interactions energy: -1151.029 where: short stacking energy: -477.659 Base-Backbone interact. energy: 0.691 local terms energy: -542.028135 where: bonds (distance) C4'-P energy: -90.810 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -123.643 flat angles P-C4'-P energy: -62.147 tors. eta vs tors. theta energy: -141.860 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1620.469651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.469651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.281364 (E_RNA) where: Base-Base interactions energy: -1124.721 where: short stacking energy: -456.419 Base-Backbone interact. energy: 0.236 local terms energy: -512.796986 where: bonds (distance) C4'-P energy: -118.131 bonds (distance) P-C4' energy: -90.771 flat angles C4'-P-C4' energy: -112.031 flat angles P-C4'-P energy: -58.973 tors. eta vs tors. theta energy: -132.891 Dist. restrs. and SS energy: 16.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2389.308957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.308957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.621915 (E_RNA) where: Base-Base interactions energy: -1666.773 where: short stacking energy: -723.382 Base-Backbone interact. energy: -0.284 local terms energy: -729.565054 where: bonds (distance) C4'-P energy: -127.842 bonds (distance) P-C4' energy: -121.063 flat angles C4'-P-C4' energy: -148.515 flat angles P-C4'-P energy: -105.280 tors. eta vs tors. theta energy: -226.865 Dist. restrs. and SS energy: 7.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2279.840128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.840128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.782786 (E_RNA) where: Base-Base interactions energy: -1564.946 where: short stacking energy: -682.952 Base-Backbone interact. energy: -1.574 local terms energy: -720.262538 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -125.316 flat angles C4'-P-C4' energy: -157.012 flat angles P-C4'-P energy: -94.016 tors. eta vs tors. theta energy: -212.169 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: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2212.180065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.180065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.280940 (E_RNA) where: Base-Base interactions energy: -1579.738 where: short stacking energy: -669.323 Base-Backbone interact. energy: -2.271 local terms energy: -643.271169 where: bonds (distance) C4'-P energy: -105.349 bonds (distance) P-C4' energy: -114.366 flat angles C4'-P-C4' energy: -136.033 flat angles P-C4'-P energy: -86.234 tors. eta vs tors. theta energy: -201.289 Dist. restrs. and SS energy: 13.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2094.420322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.420322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.963862 (E_RNA) where: Base-Base interactions energy: -1445.544 where: short stacking energy: -638.142 Base-Backbone interact. energy: -4.645 local terms energy: -662.775093 where: bonds (distance) C4'-P energy: -121.447 bonds (distance) P-C4' energy: -115.127 flat angles C4'-P-C4' energy: -150.388 flat angles P-C4'-P energy: -82.592 tors. eta vs tors. theta energy: -193.222 Dist. restrs. and SS energy: 18.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2087.642132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.642132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.914040 (E_RNA) where: Base-Base interactions energy: -1392.784 where: short stacking energy: -610.891 Base-Backbone interact. energy: -2.662 local terms energy: -702.467457 where: bonds (distance) C4'-P energy: -129.192 bonds (distance) P-C4' energy: -136.636 flat angles C4'-P-C4' energy: -142.956 flat angles P-C4'-P energy: -89.829 tors. eta vs tors. theta energy: -203.854 Dist. restrs. and SS energy: 10.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1992.116689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.116689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.204188 (E_RNA) where: Base-Base interactions energy: -1406.276 where: short stacking energy: -601.360 Base-Backbone interact. energy: -0.558 local terms energy: -589.369751 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -112.951 flat angles C4'-P-C4' energy: -128.072 flat angles P-C4'-P energy: -67.491 tors. eta vs tors. theta energy: -170.663 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1869.355067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.355067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.675630 (E_RNA) where: Base-Base interactions energy: -1313.225 where: short stacking energy: -548.118 Base-Backbone interact. energy: 0.860 local terms energy: -568.309939 where: bonds (distance) C4'-P energy: -113.362 bonds (distance) P-C4' energy: -119.965 flat angles C4'-P-C4' energy: -111.638 flat angles P-C4'-P energy: -76.415 tors. eta vs tors. theta energy: -146.929 Dist. restrs. and SS energy: 11.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1817.576494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.506705 (E_RNA) where: Base-Base interactions energy: -1280.415 where: short stacking energy: -543.263 Base-Backbone interact. energy: -0.457 local terms energy: -547.634551 where: bonds (distance) C4'-P energy: -101.390 bonds (distance) P-C4' energy: -93.641 flat angles C4'-P-C4' energy: -129.629 flat angles P-C4'-P energy: -72.214 tors. eta vs tors. theta energy: -150.760 Dist. restrs. and SS energy: 10.930 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1632.558024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.558024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.386294 (E_RNA) where: Base-Base interactions energy: -1149.232 where: short stacking energy: -464.910 Base-Backbone interact. energy: -0.431 local terms energy: -497.723092 where: bonds (distance) C4'-P energy: -88.606 bonds (distance) P-C4' energy: -107.263 flat angles C4'-P-C4' energy: -126.475 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -114.201 Dist. restrs. and SS energy: 14.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1662.692330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.692330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.623952 (E_RNA) where: Base-Base interactions energy: -1174.715 where: short stacking energy: -499.746 Base-Backbone interact. energy: 2.450 local terms energy: -508.359268 where: bonds (distance) C4'-P energy: -88.062 bonds (distance) P-C4' energy: -104.610 flat angles C4'-P-C4' energy: -118.124 flat angles P-C4'-P energy: -58.970 tors. eta vs tors. theta energy: -138.594 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2373.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.376074 (E_RNA) where: Base-Base interactions energy: -1654.281 where: short stacking energy: -713.330 Base-Backbone interact. energy: -2.478 local terms energy: -721.617296 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -107.495 flat angles C4'-P-C4' energy: -145.274 flat angles P-C4'-P energy: -109.066 tors. eta vs tors. theta energy: -222.355 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2282.712165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.712165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.794404 (E_RNA) where: Base-Base interactions energy: -1588.949 where: short stacking energy: -700.287 Base-Backbone interact. energy: -0.537 local terms energy: -700.308287 where: bonds (distance) C4'-P energy: -125.893 bonds (distance) P-C4' energy: -124.031 flat angles C4'-P-C4' energy: -143.797 flat angles P-C4'-P energy: -92.859 tors. eta vs tors. theta energy: -213.728 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2231.282331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.282331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.401099 (E_RNA) where: Base-Base interactions energy: -1559.338 where: short stacking energy: -669.414 Base-Backbone interact. energy: -1.192 local terms energy: -685.871717 where: bonds (distance) C4'-P energy: -113.101 bonds (distance) P-C4' energy: -130.964 flat angles C4'-P-C4' energy: -148.536 flat angles P-C4'-P energy: -83.943 tors. eta vs tors. theta energy: -209.328 Dist. restrs. and SS energy: 15.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2068.717799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.717799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.223618 (E_RNA) where: Base-Base interactions energy: -1434.563 where: short stacking energy: -622.463 Base-Backbone interact. energy: 4.832 local terms energy: -652.492613 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -125.099 flat angles C4'-P-C4' energy: -145.270 flat angles P-C4'-P energy: -75.524 tors. eta vs tors. theta energy: -186.874 Dist. restrs. and SS energy: 13.506 (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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2070.625368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.625368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.613793 (E_RNA) where: Base-Base interactions energy: -1458.369 where: short stacking energy: -612.107 Base-Backbone interact. energy: -3.153 local terms energy: -614.092092 where: bonds (distance) C4'-P energy: -111.743 bonds (distance) P-C4' energy: -101.068 flat angles C4'-P-C4' energy: -134.847 flat angles P-C4'-P energy: -90.875 tors. eta vs tors. theta energy: -175.559 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: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1992.772267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.772267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.213619 (E_RNA) where: Base-Base interactions energy: -1381.384 where: short stacking energy: -589.283 Base-Backbone interact. energy: -0.099 local terms energy: -613.730566 where: bonds (distance) C4'-P energy: -116.678 bonds (distance) P-C4' energy: -100.212 flat angles C4'-P-C4' energy: -135.021 flat angles P-C4'-P energy: -82.518 tors. eta vs tors. theta energy: -179.303 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1906.451091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.451091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.025285 (E_RNA) where: Base-Base interactions energy: -1318.036 where: short stacking energy: -560.812 Base-Backbone interact. energy: -1.347 local terms energy: -598.641893 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -100.998 flat angles C4'-P-C4' energy: -125.284 flat angles P-C4'-P energy: -83.258 tors. eta vs tors. theta energy: -169.318 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1788.519990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.519990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.339503 (E_RNA) where: Base-Base interactions energy: -1260.122 where: short stacking energy: -515.916 Base-Backbone interact. energy: 0.651 local terms energy: -540.868792 where: bonds (distance) C4'-P energy: -108.336 bonds (distance) P-C4' energy: -107.663 flat angles C4'-P-C4' energy: -122.562 flat angles P-C4'-P energy: -63.949 tors. eta vs tors. theta energy: -138.359 Dist. restrs. and SS energy: 11.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1679.810167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.810167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.109397 (E_RNA) where: Base-Base interactions energy: -1201.848 where: short stacking energy: -511.482 Base-Backbone interact. energy: 3.103 local terms energy: -505.364280 where: bonds (distance) C4'-P energy: -100.678 bonds (distance) P-C4' energy: -99.555 flat angles C4'-P-C4' energy: -120.947 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -139.963 Dist. restrs. and SS energy: 24.299 (S_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: 150 Temperature: 1.350000 Total energy: -1598.761720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.761720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.588765 (E_RNA) where: Base-Base interactions energy: -1139.165 where: short stacking energy: -494.570 Base-Backbone interact. energy: -1.395 local terms energy: -475.028654 where: bonds (distance) C4'-P energy: -88.435 bonds (distance) P-C4' energy: -90.397 flat angles C4'-P-C4' energy: -112.316 flat angles P-C4'-P energy: -58.818 tors. eta vs tors. theta energy: -125.062 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2349.372361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.372361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.593169 (E_RNA) where: Base-Base interactions energy: -1622.137 where: short stacking energy: -713.158 Base-Backbone interact. energy: -2.843 local terms energy: -727.613347 where: bonds (distance) C4'-P energy: -131.424 bonds (distance) P-C4' energy: -131.704 flat angles C4'-P-C4' energy: -144.830 flat angles P-C4'-P energy: -103.086 tors. eta vs tors. theta energy: -216.570 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2296.997621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.997621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.167687 (E_RNA) where: Base-Base interactions energy: -1589.904 where: short stacking energy: -721.069 Base-Backbone interact. energy: -1.667 local terms energy: -711.596880 where: bonds (distance) C4'-P energy: -135.789 bonds (distance) P-C4' energy: -121.160 flat angles C4'-P-C4' energy: -147.351 flat angles P-C4'-P energy: -94.495 tors. eta vs tors. theta energy: -212.802 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2207.759159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.759159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.181763 (E_RNA) where: Base-Base interactions energy: -1553.991 where: short stacking energy: -652.582 Base-Backbone interact. energy: -3.029 local terms energy: -667.161532 where: bonds (distance) C4'-P energy: -126.955 bonds (distance) P-C4' energy: -117.709 flat angles C4'-P-C4' energy: -138.074 flat angles P-C4'-P energy: -84.038 tors. eta vs tors. theta energy: -200.386 Dist. restrs. and SS energy: 16.423 (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: 151 Temperature: 1.050000 Total energy: -2099.356131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.356131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.291374 (E_RNA) where: Base-Base interactions energy: -1459.928 where: short stacking energy: -617.592 Base-Backbone interact. energy: -2.515 local terms energy: -643.849021 where: bonds (distance) C4'-P energy: -107.643 bonds (distance) P-C4' energy: -117.767 flat angles C4'-P-C4' energy: -144.028 flat angles P-C4'-P energy: -93.245 tors. eta vs tors. theta energy: -181.165 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2004.988774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.988774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.356453 (E_RNA) where: Base-Base interactions energy: -1388.230 where: short stacking energy: -596.997 Base-Backbone interact. energy: -2.078 local terms energy: -626.048534 where: bonds (distance) C4'-P energy: -127.357 bonds (distance) P-C4' energy: -125.741 flat angles C4'-P-C4' energy: -127.326 flat angles P-C4'-P energy: -77.027 tors. eta vs tors. theta energy: -168.597 Dist. restrs. and SS energy: 11.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1962.672589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.672589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.508605 (E_RNA) where: Base-Base interactions energy: -1392.342 where: short stacking energy: -599.603 Base-Backbone interact. energy: -1.764 local terms energy: -580.402806 where: bonds (distance) C4'-P energy: -111.038 bonds (distance) P-C4' energy: -106.681 flat angles C4'-P-C4' energy: -119.224 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -171.536 Dist. restrs. and SS energy: 11.836 (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: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1862.841793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.841793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.861918 (E_RNA) where: Base-Base interactions energy: -1273.267 where: short stacking energy: -537.562 Base-Backbone interact. energy: -1.373 local terms energy: -599.221744 where: bonds (distance) C4'-P energy: -124.429 bonds (distance) P-C4' energy: -103.529 flat angles C4'-P-C4' energy: -132.651 flat angles P-C4'-P energy: -89.653 tors. eta vs tors. theta energy: -148.960 Dist. restrs. and SS energy: 11.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1790.113214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.113214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.459831 (E_RNA) where: Base-Base interactions energy: -1262.251 where: short stacking energy: -536.328 Base-Backbone interact. energy: -1.530 local terms energy: -535.679027 where: bonds (distance) C4'-P energy: -97.374 bonds (distance) P-C4' energy: -93.245 flat angles C4'-P-C4' energy: -117.839 flat angles P-C4'-P energy: -77.426 tors. eta vs tors. theta energy: -149.795 Dist. restrs. and SS energy: 9.347 (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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1698.964863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.964863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.058189 (E_RNA) where: Base-Base interactions energy: -1200.241 where: short stacking energy: -515.089 Base-Backbone interact. energy: 0.169 local terms energy: -515.985647 where: bonds (distance) C4'-P energy: -86.860 bonds (distance) P-C4' energy: -94.895 flat angles C4'-P-C4' energy: -114.631 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -142.429 Dist. restrs. and SS energy: 17.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1567.907193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.907193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.372043 (E_RNA) where: Base-Base interactions energy: -1073.241 where: short stacking energy: -416.753 Base-Backbone interact. energy: -3.048 local terms energy: -508.083590 where: bonds (distance) C4'-P energy: -78.079 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -128.853 flat angles P-C4'-P energy: -69.443 tors. eta vs tors. theta energy: -115.832 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2353.401713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.401713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.453845 (E_RNA) where: Base-Base interactions energy: -1633.458 where: short stacking energy: -717.412 Base-Backbone interact. energy: -1.719 local terms energy: -722.277156 where: bonds (distance) C4'-P energy: -129.339 bonds (distance) P-C4' energy: -137.484 flat angles C4'-P-C4' energy: -153.182 flat angles P-C4'-P energy: -83.648 tors. eta vs tors. theta energy: -218.624 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2309.610026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.610026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.000858 (E_RNA) where: Base-Base interactions energy: -1589.476 where: short stacking energy: -701.154 Base-Backbone interact. energy: -1.034 local terms energy: -723.491118 where: bonds (distance) C4'-P energy: -127.547 bonds (distance) P-C4' energy: -126.840 flat angles C4'-P-C4' energy: -151.962 flat angles P-C4'-P energy: -100.713 tors. eta vs tors. theta energy: -216.429 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2210.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.757266 (E_RNA) where: Base-Base interactions energy: -1568.561 where: short stacking energy: -669.039 Base-Backbone interact. energy: -0.870 local terms energy: -658.326195 where: bonds (distance) C4'-P energy: -119.247 bonds (distance) P-C4' energy: -110.738 flat angles C4'-P-C4' energy: -142.763 flat angles P-C4'-P energy: -82.911 tors. eta vs tors. theta energy: -202.667 Dist. restrs. and SS energy: 16.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2128.041749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.041749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.771687 (E_RNA) where: Base-Base interactions energy: -1486.353 where: short stacking energy: -650.121 Base-Backbone interact. energy: -1.553 local terms energy: -645.866154 where: bonds (distance) C4'-P energy: -102.749 bonds (distance) P-C4' energy: -125.396 flat angles C4'-P-C4' energy: -142.873 flat angles P-C4'-P energy: -78.784 tors. eta vs tors. theta energy: -196.064 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: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2044.765537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.765537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.704516 (E_RNA) where: Base-Base interactions energy: -1410.427 where: short stacking energy: -606.277 Base-Backbone interact. energy: -0.617 local terms energy: -648.661367 where: bonds (distance) C4'-P energy: -123.952 bonds (distance) P-C4' energy: -104.834 flat angles C4'-P-C4' energy: -128.588 flat angles P-C4'-P energy: -98.887 tors. eta vs tors. theta energy: -192.401 Dist. restrs. and SS energy: 14.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1997.403481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.403481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.963078 (E_RNA) where: Base-Base interactions energy: -1368.449 where: short stacking energy: -588.085 Base-Backbone interact. energy: -1.322 local terms energy: -635.192174 where: bonds (distance) C4'-P energy: -115.372 bonds (distance) P-C4' energy: -124.432 flat angles C4'-P-C4' energy: -131.460 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -172.599 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1844.758411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.758411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.283544 (E_RNA) where: Base-Base interactions energy: -1306.926 where: short stacking energy: -545.888 Base-Backbone interact. energy: -2.225 local terms energy: -542.131982 where: bonds (distance) C4'-P energy: -99.749 bonds (distance) P-C4' energy: -104.280 flat angles C4'-P-C4' energy: -117.158 flat angles P-C4'-P energy: -77.637 tors. eta vs tors. theta energy: -143.308 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1813.190776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.190776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.636355 (E_RNA) where: Base-Base interactions energy: -1278.101 where: short stacking energy: -518.708 Base-Backbone interact. energy: -3.394 local terms energy: -545.141393 where: bonds (distance) C4'-P energy: -100.649 bonds (distance) P-C4' energy: -114.941 flat angles C4'-P-C4' energy: -109.356 flat angles P-C4'-P energy: -73.029 tors. eta vs tors. theta energy: -147.166 Dist. restrs. and SS energy: 13.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1684.777916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.777916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.143880 (E_RNA) where: Base-Base interactions energy: -1196.903 where: short stacking energy: -485.308 Base-Backbone interact. energy: 0.697 local terms energy: -504.937857 where: bonds (distance) C4'-P energy: -97.438 bonds (distance) P-C4' energy: -90.398 flat angles C4'-P-C4' energy: -116.337 flat angles P-C4'-P energy: -60.544 tors. eta vs tors. theta energy: -140.221 Dist. restrs. and SS energy: 16.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1560.391126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.391126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.003037 (E_RNA) where: Base-Base interactions energy: -1101.766 where: short stacking energy: -444.791 Base-Backbone interact. energy: 5.634 local terms energy: -487.870700 where: bonds (distance) C4'-P energy: -99.287 bonds (distance) P-C4' energy: -99.157 flat angles C4'-P-C4' energy: -112.875 flat angles P-C4'-P energy: -63.236 tors. eta vs tors. theta energy: -113.316 Dist. restrs. and SS energy: 23.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2362.225179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.225179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.914261 (E_RNA) where: Base-Base interactions energy: -1651.146 where: short stacking energy: -702.182 Base-Backbone interact. energy: -3.780 local terms energy: -713.987921 where: bonds (distance) C4'-P energy: -130.829 bonds (distance) P-C4' energy: -117.016 flat angles C4'-P-C4' energy: -153.075 flat angles P-C4'-P energy: -96.834 tors. eta vs tors. theta energy: -216.233 Dist. restrs. and SS energy: 6.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2300.756149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.756149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.734187 (E_RNA) where: Base-Base interactions energy: -1572.533 where: short stacking energy: -697.016 Base-Backbone interact. energy: 0.012 local terms energy: -734.213258 where: bonds (distance) C4'-P energy: -127.542 bonds (distance) P-C4' energy: -141.180 flat angles C4'-P-C4' energy: -154.574 flat angles P-C4'-P energy: -100.177 tors. eta vs tors. theta energy: -210.740 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2216.094616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.094616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.662845 (E_RNA) where: Base-Base interactions energy: -1540.833 where: short stacking energy: -649.093 Base-Backbone interact. energy: -0.186 local terms energy: -688.643736 where: bonds (distance) C4'-P energy: -122.548 bonds (distance) P-C4' energy: -123.378 flat angles C4'-P-C4' energy: -154.375 flat angles P-C4'-P energy: -84.151 tors. eta vs tors. theta energy: -204.192 Dist. restrs. and SS energy: 13.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2125.837886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.837886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.343555 (E_RNA) where: Base-Base interactions energy: -1472.412 where: short stacking energy: -625.556 Base-Backbone interact. energy: 0.858 local terms energy: -659.788921 where: bonds (distance) C4'-P energy: -117.820 bonds (distance) P-C4' energy: -119.383 flat angles C4'-P-C4' energy: -133.150 flat angles P-C4'-P energy: -94.643 tors. eta vs tors. theta energy: -194.792 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: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2030.506185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.506185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.635902 (E_RNA) where: Base-Base interactions energy: -1417.583 where: short stacking energy: -624.116 Base-Backbone interact. energy: 1.871 local terms energy: -627.924020 where: bonds (distance) C4'-P energy: -117.992 bonds (distance) P-C4' energy: -117.421 flat angles C4'-P-C4' energy: -122.290 flat angles P-C4'-P energy: -81.964 tors. eta vs tors. theta energy: -188.256 Dist. restrs. and SS energy: 13.130 (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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1974.566588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.566588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.878539 (E_RNA) where: Base-Base interactions energy: -1356.560 where: short stacking energy: -570.606 Base-Backbone interact. energy: -1.937 local terms energy: -622.381422 where: bonds (distance) C4'-P energy: -119.772 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -139.654 flat angles P-C4'-P energy: -70.832 tors. eta vs tors. theta energy: -176.936 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: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1859.240206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.240206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.529098 (E_RNA) where: Base-Base interactions energy: -1294.075 where: short stacking energy: -548.400 Base-Backbone interact. energy: -2.070 local terms energy: -570.384810 where: bonds (distance) C4'-P energy: -114.647 bonds (distance) P-C4' energy: -98.225 flat angles C4'-P-C4' energy: -127.904 flat angles P-C4'-P energy: -80.262 tors. eta vs tors. theta energy: -149.346 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1796.730402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.730402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.795815 (E_RNA) where: Base-Base interactions energy: -1240.422 where: short stacking energy: -512.324 Base-Backbone interact. energy: -4.026 local terms energy: -561.348408 where: bonds (distance) C4'-P energy: -119.152 bonds (distance) P-C4' energy: -104.850 flat angles C4'-P-C4' energy: -111.551 flat angles P-C4'-P energy: -75.358 tors. eta vs tors. theta energy: -150.438 Dist. restrs. and SS energy: 9.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1651.043118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.043118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.089112 (E_RNA) where: Base-Base interactions energy: -1160.400 where: short stacking energy: -475.924 Base-Backbone interact. energy: 1.484 local terms energy: -506.173231 where: bonds (distance) C4'-P energy: -101.262 bonds (distance) P-C4' energy: -81.782 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -75.323 tors. eta vs tors. theta energy: -127.321 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1594.730750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.730750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.558729 (E_RNA) where: Base-Base interactions energy: -1142.466 where: short stacking energy: -462.750 Base-Backbone interact. energy: 6.560 local terms energy: -470.652780 where: bonds (distance) C4'-P energy: -87.661 bonds (distance) P-C4' energy: -97.972 flat angles C4'-P-C4' energy: -103.025 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -119.674 Dist. restrs. and SS energy: 11.828 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2365.208366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.208366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.432289 (E_RNA) where: Base-Base interactions energy: -1646.543 where: short stacking energy: -719.949 Base-Backbone interact. energy: -2.659 local terms energy: -721.230061 where: bonds (distance) C4'-P energy: -124.532 bonds (distance) P-C4' energy: -136.393 flat angles C4'-P-C4' energy: -151.605 flat angles P-C4'-P energy: -96.036 tors. eta vs tors. theta energy: -212.664 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2276.196421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.196421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.689001 (E_RNA) where: Base-Base interactions energy: -1595.855 where: short stacking energy: -697.382 Base-Backbone interact. energy: -1.595 local terms energy: -686.238734 where: bonds (distance) C4'-P energy: -117.684 bonds (distance) P-C4' energy: -110.892 flat angles C4'-P-C4' energy: -156.026 flat angles P-C4'-P energy: -107.484 tors. eta vs tors. theta energy: -194.153 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2232.829389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.829389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.432778 (E_RNA) where: Base-Base interactions energy: -1555.149 where: short stacking energy: -634.773 Base-Backbone interact. energy: -1.591 local terms energy: -690.693368 where: bonds (distance) C4'-P energy: -132.575 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -137.143 flat angles P-C4'-P energy: -94.507 tors. eta vs tors. theta energy: -193.314 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2113.250458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.250458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.408736 (E_RNA) where: Base-Base interactions energy: -1476.822 where: short stacking energy: -629.005 Base-Backbone interact. energy: 0.841 local terms energy: -642.427548 where: bonds (distance) C4'-P energy: -94.479 bonds (distance) P-C4' energy: -109.272 flat angles C4'-P-C4' energy: -150.612 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -185.278 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: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2028.913544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.913544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.821643 (E_RNA) where: Base-Base interactions energy: -1433.226 where: short stacking energy: -609.913 Base-Backbone interact. energy: -1.633 local terms energy: -608.962492 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -103.363 flat angles C4'-P-C4' energy: -138.662 flat angles P-C4'-P energy: -69.567 tors. eta vs tors. theta energy: -181.724 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: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1946.973676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.973676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.166432 (E_RNA) where: Base-Base interactions energy: -1350.368 where: short stacking energy: -562.212 Base-Backbone interact. energy: -1.658 local terms energy: -603.140209 where: bonds (distance) C4'-P energy: -103.575 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -139.228 flat angles P-C4'-P energy: -90.789 tors. eta vs tors. theta energy: -155.769 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1877.674744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.674744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.285810 (E_RNA) where: Base-Base interactions energy: -1307.489 where: short stacking energy: -553.386 Base-Backbone interact. energy: -2.293 local terms energy: -574.504205 where: bonds (distance) C4'-P energy: -99.961 bonds (distance) P-C4' energy: -105.746 flat angles C4'-P-C4' energy: -120.754 flat angles P-C4'-P energy: -93.906 tors. eta vs tors. theta energy: -154.137 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1858.151965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.151965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.932192 (E_RNA) where: Base-Base interactions energy: -1323.201 where: short stacking energy: -537.309 Base-Backbone interact. energy: -0.810 local terms energy: -541.921343 where: bonds (distance) C4'-P energy: -99.265 bonds (distance) P-C4' energy: -111.517 flat angles C4'-P-C4' energy: -101.874 flat angles P-C4'-P energy: -82.439 tors. eta vs tors. theta energy: -146.826 Dist. restrs. and SS energy: 7.780 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1644.138450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.138450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.885254 (E_RNA) where: Base-Base interactions energy: -1124.742 where: short stacking energy: -482.514 Base-Backbone interact. energy: -2.114 local terms energy: -533.029836 where: bonds (distance) C4'-P energy: -108.996 bonds (distance) P-C4' energy: -103.303 flat angles C4'-P-C4' energy: -109.608 flat angles P-C4'-P energy: -71.662 tors. eta vs tors. theta energy: -139.461 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: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1546.083196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.083196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.325883 (E_RNA) where: Base-Base interactions energy: -1106.937 where: short stacking energy: -431.531 Base-Backbone interact. energy: -2.060 local terms energy: -460.328486 where: bonds (distance) C4'-P energy: -79.593 bonds (distance) P-C4' energy: -93.110 flat angles C4'-P-C4' energy: -114.005 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -117.707 Dist. restrs. and SS energy: 23.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2364.636654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.636654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.486816 (E_RNA) where: Base-Base interactions energy: -1644.726 where: short stacking energy: -720.959 Base-Backbone interact. energy: -0.316 local terms energy: -726.444965 where: bonds (distance) C4'-P energy: -124.708 bonds (distance) P-C4' energy: -134.327 flat angles C4'-P-C4' energy: -147.920 flat angles P-C4'-P energy: -101.210 tors. eta vs tors. theta energy: -218.280 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2245.490741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.490741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.647002 (E_RNA) where: Base-Base interactions energy: -1550.196 where: short stacking energy: -644.008 Base-Backbone interact. energy: 0.174 local terms energy: -714.625259 where: bonds (distance) C4'-P energy: -124.007 bonds (distance) P-C4' energy: -135.322 flat angles C4'-P-C4' energy: -147.845 flat angles P-C4'-P energy: -105.154 tors. eta vs tors. theta energy: -202.297 Dist. restrs. and SS energy: 19.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2232.931058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.931058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.467813 (E_RNA) where: Base-Base interactions energy: -1563.959 where: short stacking energy: -680.325 Base-Backbone interact. energy: -2.369 local terms energy: -678.139780 where: bonds (distance) C4'-P energy: -127.259 bonds (distance) P-C4' energy: -119.121 flat angles C4'-P-C4' energy: -142.050 flat angles P-C4'-P energy: -90.275 tors. eta vs tors. theta energy: -199.435 Dist. restrs. and SS energy: 11.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2108.344046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.344046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.981134 (E_RNA) where: Base-Base interactions energy: -1476.788 where: short stacking energy: -621.285 Base-Backbone interact. energy: -1.032 local terms energy: -638.160829 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -113.948 flat angles C4'-P-C4' energy: -144.996 flat angles P-C4'-P energy: -92.331 tors. eta vs tors. theta energy: -185.195 Dist. restrs. and SS energy: 7.637 (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: 155 Temperature: 1.100000 Total energy: -1999.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.826873 (E_RNA) where: Base-Base interactions energy: -1372.905 where: short stacking energy: -601.937 Base-Backbone interact. energy: -1.388 local terms energy: -639.533578 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -120.361 flat angles C4'-P-C4' energy: -128.705 flat angles P-C4'-P energy: -74.298 tors. eta vs tors. theta energy: -184.292 Dist. restrs. and SS energy: 13.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1929.951149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.951149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.871765 (E_RNA) where: Base-Base interactions energy: -1350.438 where: short stacking energy: -581.614 Base-Backbone interact. energy: -2.243 local terms energy: -584.190659 where: bonds (distance) C4'-P energy: -110.836 bonds (distance) P-C4' energy: -108.841 flat angles C4'-P-C4' energy: -132.080 flat angles P-C4'-P energy: -80.852 tors. eta vs tors. theta energy: -151.582 Dist. restrs. and SS energy: 6.921 (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: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1911.906350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.906350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.116175 (E_RNA) where: Base-Base interactions energy: -1348.690 where: short stacking energy: -551.052 Base-Backbone interact. energy: 4.259 local terms energy: -573.684896 where: bonds (distance) C4'-P energy: -114.396 bonds (distance) P-C4' energy: -88.884 flat angles C4'-P-C4' energy: -121.939 flat angles P-C4'-P energy: -80.070 tors. eta vs tors. theta energy: -168.395 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -1852.392315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.392315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.450319 (E_RNA) where: Base-Base interactions energy: -1307.607 where: short stacking energy: -526.965 Base-Backbone interact. energy: 0.818 local terms energy: -553.661574 where: bonds (distance) C4'-P energy: -106.071 bonds (distance) P-C4' energy: -110.127 flat angles C4'-P-C4' energy: -136.808 flat angles P-C4'-P energy: -58.617 tors. eta vs tors. theta energy: -142.039 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: 9, replica: 4 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1638.884537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.884537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.074094 (E_RNA) where: Base-Base interactions energy: -1109.565 where: short stacking energy: -457.004 Base-Backbone interact. energy: 0.558 local terms energy: -546.067028 where: bonds (distance) C4'-P energy: -99.144 bonds (distance) P-C4' energy: -113.811 flat angles C4'-P-C4' energy: -127.010 flat angles P-C4'-P energy: -78.982 tors. eta vs tors. theta energy: -127.120 Dist. restrs. and SS energy: 16.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1540.176677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.176677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.997974 (E_RNA) where: Base-Base interactions energy: -1069.796 where: short stacking energy: -445.222 Base-Backbone interact. energy: 1.347 local terms energy: -489.549243 where: bonds (distance) C4'-P energy: -88.486 bonds (distance) P-C4' energy: -100.209 flat angles C4'-P-C4' energy: -110.637 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -118.100 Dist. restrs. and SS energy: 17.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2365.521687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.521687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.042458 (E_RNA) where: Base-Base interactions energy: -1650.268 where: short stacking energy: -698.953 Base-Backbone interact. energy: -1.138 local terms energy: -722.637147 where: bonds (distance) C4'-P energy: -124.518 bonds (distance) P-C4' energy: -135.393 flat angles C4'-P-C4' energy: -156.164 flat angles P-C4'-P energy: -96.778 tors. eta vs tors. theta energy: -209.784 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2264.805690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.805690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.109240 (E_RNA) where: Base-Base interactions energy: -1589.549 where: short stacking energy: -662.145 Base-Backbone interact. energy: -0.308 local terms energy: -689.252623 where: bonds (distance) C4'-P energy: -129.423 bonds (distance) P-C4' energy: -119.918 flat angles C4'-P-C4' energy: -141.472 flat angles P-C4'-P energy: -97.717 tors. eta vs tors. theta energy: -200.723 Dist. restrs. and SS energy: 14.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2218.326161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.326161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.869208 (E_RNA) where: Base-Base interactions energy: -1554.644 where: short stacking energy: -684.699 Base-Backbone interact. energy: -3.203 local terms energy: -670.022385 where: bonds (distance) C4'-P energy: -97.353 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -144.276 flat angles P-C4'-P energy: -89.061 tors. eta vs tors. theta energy: -208.292 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2120.621412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.621412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.103302 (E_RNA) where: Base-Base interactions energy: -1466.133 where: short stacking energy: -642.801 Base-Backbone interact. energy: -4.242 local terms energy: -652.728023 where: bonds (distance) C4'-P energy: -120.251 bonds (distance) P-C4' energy: -123.238 flat angles C4'-P-C4' energy: -136.481 flat angles P-C4'-P energy: -86.189 tors. eta vs tors. theta energy: -186.569 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1973.971096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.971096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.748195 (E_RNA) where: Base-Base interactions energy: -1382.442 where: short stacking energy: -601.582 Base-Backbone interact. energy: -2.684 local terms energy: -596.622231 where: bonds (distance) C4'-P energy: -98.417 bonds (distance) P-C4' energy: -112.111 flat angles C4'-P-C4' energy: -123.592 flat angles P-C4'-P energy: -85.266 tors. eta vs tors. theta energy: -177.237 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1969.620910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.620910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.348476 (E_RNA) where: Base-Base interactions energy: -1359.370 where: short stacking energy: -609.759 Base-Backbone interact. energy: 5.523 local terms energy: -626.501702 where: bonds (distance) C4'-P energy: -107.946 bonds (distance) P-C4' energy: -111.816 flat angles C4'-P-C4' energy: -131.353 flat angles P-C4'-P energy: -84.853 tors. eta vs tors. theta energy: -190.534 Dist. restrs. and SS energy: 10.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1898.998376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.998376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.333920 (E_RNA) where: Base-Base interactions energy: -1311.086 where: short stacking energy: -555.190 Base-Backbone interact. energy: -0.947 local terms energy: -591.301018 where: bonds (distance) C4'-P energy: -101.620 bonds (distance) P-C4' energy: -112.060 flat angles C4'-P-C4' energy: -134.733 flat angles P-C4'-P energy: -79.902 tors. eta vs tors. theta energy: -162.986 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1805.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.111714 (E_RNA) where: Base-Base interactions energy: -1269.042 where: short stacking energy: -527.270 Base-Backbone interact. energy: -4.609 local terms energy: -540.461085 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -105.637 flat angles C4'-P-C4' energy: -113.359 flat angles P-C4'-P energy: -73.281 tors. eta vs tors. theta energy: -151.447 Dist. restrs. and SS energy: 8.296 (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: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1681.809087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.809087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.521056 (E_RNA) where: Base-Base interactions energy: -1195.326 where: short stacking energy: -502.936 Base-Backbone interact. energy: -1.109 local terms energy: -498.086688 where: bonds (distance) C4'-P energy: -99.368 bonds (distance) P-C4' energy: -92.445 flat angles C4'-P-C4' energy: -106.873 flat angles P-C4'-P energy: -68.379 tors. eta vs tors. theta energy: -131.021 Dist. restrs. and SS energy: 12.712 (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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1562.061776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.061776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.602024 (E_RNA) where: Base-Base interactions energy: -1102.427 where: short stacking energy: -448.282 Base-Backbone interact. energy: 2.137 local terms energy: -480.312198 where: bonds (distance) C4'-P energy: -107.845 bonds (distance) P-C4' energy: -89.608 flat angles C4'-P-C4' energy: -99.892 flat angles P-C4'-P energy: -55.722 tors. eta vs tors. theta energy: -127.245 Dist. restrs. and SS energy: 18.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2382.200057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.200057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.184244 (E_RNA) where: Base-Base interactions energy: -1656.559 where: short stacking energy: -712.664 Base-Backbone interact. energy: -4.580 local terms energy: -730.045858 where: bonds (distance) C4'-P energy: -126.612 bonds (distance) P-C4' energy: -132.237 flat angles C4'-P-C4' energy: -148.825 flat angles P-C4'-P energy: -108.909 tors. eta vs tors. theta energy: -213.463 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2278.846591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.846591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.635527 (E_RNA) where: Base-Base interactions energy: -1600.599 where: short stacking energy: -677.713 Base-Backbone interact. energy: -5.039 local terms energy: -688.998173 where: bonds (distance) C4'-P energy: -124.426 bonds (distance) P-C4' energy: -118.553 flat angles C4'-P-C4' energy: -144.171 flat angles P-C4'-P energy: -98.085 tors. eta vs tors. theta energy: -203.764 Dist. restrs. and SS energy: 15.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2239.787733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.787733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.420893 (E_RNA) where: Base-Base interactions energy: -1561.802 where: short stacking energy: -665.211 Base-Backbone interact. energy: 1.516 local terms energy: -687.135379 where: bonds (distance) C4'-P energy: -120.421 bonds (distance) P-C4' energy: -129.069 flat angles C4'-P-C4' energy: -135.266 flat angles P-C4'-P energy: -89.277 tors. eta vs tors. theta energy: -213.102 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2127.778969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.778969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.689761 (E_RNA) where: Base-Base interactions energy: -1477.358 where: short stacking energy: -654.607 Base-Backbone interact. energy: -1.624 local terms energy: -655.708320 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -123.379 flat angles C4'-P-C4' energy: -139.845 flat angles P-C4'-P energy: -88.823 tors. eta vs tors. theta energy: -190.979 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1989.646714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.646714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.185949 (E_RNA) where: Base-Base interactions energy: -1391.999 where: short stacking energy: -599.603 Base-Backbone interact. energy: -1.958 local terms energy: -604.229007 where: bonds (distance) C4'-P energy: -130.931 bonds (distance) P-C4' energy: -107.673 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -71.506 tors. eta vs tors. theta energy: -167.265 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: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1959.269566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.269566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.152595 (E_RNA) where: Base-Base interactions energy: -1361.370 where: short stacking energy: -587.719 Base-Backbone interact. energy: 0.246 local terms energy: -610.028997 where: bonds (distance) C4'-P energy: -117.263 bonds (distance) P-C4' energy: -114.193 flat angles C4'-P-C4' energy: -123.151 flat angles P-C4'-P energy: -92.295 tors. eta vs tors. theta energy: -163.128 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1879.809687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.809687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.269045 (E_RNA) where: Base-Base interactions energy: -1321.918 where: short stacking energy: -566.770 Base-Backbone interact. energy: -3.120 local terms energy: -558.230986 where: bonds (distance) C4'-P energy: -95.203 bonds (distance) P-C4' energy: -120.318 flat angles C4'-P-C4' energy: -114.894 flat angles P-C4'-P energy: -67.580 tors. eta vs tors. theta energy: -160.235 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1820.179293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.179293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.561492 (E_RNA) where: Base-Base interactions energy: -1286.337 where: short stacking energy: -541.890 Base-Backbone interact. energy: -3.096 local terms energy: -541.128807 where: bonds (distance) C4'-P energy: -109.684 bonds (distance) P-C4' energy: -108.671 flat angles C4'-P-C4' energy: -103.499 flat angles P-C4'-P energy: -82.373 tors. eta vs tors. theta energy: -136.902 Dist. restrs. and SS energy: 10.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1677.915397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.915397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.743261 (E_RNA) where: Base-Base interactions energy: -1164.516 where: short stacking energy: -495.106 Base-Backbone interact. energy: -1.499 local terms energy: -527.728460 where: bonds (distance) C4'-P energy: -101.538 bonds (distance) P-C4' energy: -114.421 flat angles C4'-P-C4' energy: -109.317 flat angles P-C4'-P energy: -70.978 tors. eta vs tors. theta energy: -131.474 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1578.127611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.127611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.426872 (E_RNA) where: Base-Base interactions energy: -1097.477 where: short stacking energy: -461.904 Base-Backbone interact. energy: -2.201 local terms energy: -503.748553 where: bonds (distance) C4'-P energy: -90.365 bonds (distance) P-C4' energy: -113.780 flat angles C4'-P-C4' energy: -104.995 flat angles P-C4'-P energy: -66.596 tors. eta vs tors. theta energy: -128.012 Dist. restrs. and SS energy: 25.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2382.895804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.895804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.542653 (E_RNA) where: Base-Base interactions energy: -1664.635 where: short stacking energy: -715.111 Base-Backbone interact. energy: -3.078 local terms energy: -720.829108 where: bonds (distance) C4'-P energy: -132.408 bonds (distance) P-C4' energy: -127.215 flat angles C4'-P-C4' energy: -141.863 flat angles P-C4'-P energy: -98.794 tors. eta vs tors. theta energy: -220.548 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2252.751579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.751579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.074374 (E_RNA) where: Base-Base interactions energy: -1597.379 where: short stacking energy: -662.475 Base-Backbone interact. energy: -2.372 local terms energy: -672.323264 where: bonds (distance) C4'-P energy: -124.086 bonds (distance) P-C4' energy: -127.672 flat angles C4'-P-C4' energy: -138.858 flat angles P-C4'-P energy: -93.301 tors. eta vs tors. theta energy: -188.406 Dist. restrs. and SS energy: 19.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2219.051210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.051210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.792668 (E_RNA) where: Base-Base interactions energy: -1519.755 where: short stacking energy: -654.557 Base-Backbone interact. energy: 0.806 local terms energy: -705.843372 where: bonds (distance) C4'-P energy: -136.798 bonds (distance) P-C4' energy: -123.281 flat angles C4'-P-C4' energy: -145.581 flat angles P-C4'-P energy: -93.323 tors. eta vs tors. theta energy: -206.860 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2102.498731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.498731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.249248 (E_RNA) where: Base-Base interactions energy: -1480.610 where: short stacking energy: -611.841 Base-Backbone interact. energy: -2.614 local terms energy: -631.024758 where: bonds (distance) C4'-P energy: -109.188 bonds (distance) P-C4' energy: -115.446 flat angles C4'-P-C4' energy: -140.358 flat angles P-C4'-P energy: -85.496 tors. eta vs tors. theta energy: -180.537 Dist. restrs. and SS energy: 11.751 (S_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: 158 Temperature: 1.100000 Total energy: -2012.596963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.596963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.204915 (E_RNA) where: Base-Base interactions energy: -1394.298 where: short stacking energy: -626.186 Base-Backbone interact. energy: -2.080 local terms energy: -621.827557 where: bonds (distance) C4'-P energy: -110.740 bonds (distance) P-C4' energy: -101.751 flat angles C4'-P-C4' energy: -124.185 flat angles P-C4'-P energy: -91.422 tors. eta vs tors. theta energy: -193.730 Dist. restrs. and SS energy: 5.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1930.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.816762 (E_RNA) where: Base-Base interactions energy: -1366.240 where: short stacking energy: -603.106 Base-Backbone interact. energy: 5.810 local terms energy: -579.386712 where: bonds (distance) C4'-P energy: -92.568 bonds (distance) P-C4' energy: -98.012 flat angles C4'-P-C4' energy: -129.477 flat angles P-C4'-P energy: -87.631 tors. eta vs tors. theta energy: -171.699 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1915.876630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.876630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.558390 (E_RNA) where: Base-Base interactions energy: -1342.744 where: short stacking energy: -573.300 Base-Backbone interact. energy: -2.332 local terms energy: -577.481667 where: bonds (distance) C4'-P energy: -109.751 bonds (distance) P-C4' energy: -106.593 flat angles C4'-P-C4' energy: -122.552 flat angles P-C4'-P energy: -79.107 tors. eta vs tors. theta energy: -159.480 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: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1796.442960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.442960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.931986 (E_RNA) where: Base-Base interactions energy: -1247.932 where: short stacking energy: -504.156 Base-Backbone interact. energy: -0.103 local terms energy: -556.896486 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -113.247 flat angles C4'-P-C4' energy: -115.320 flat angles P-C4'-P energy: -79.294 tors. eta vs tors. theta energy: -134.535 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: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1644.012327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.012327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.474611 (E_RNA) where: Base-Base interactions energy: -1131.030 where: short stacking energy: -484.019 Base-Backbone interact. energy: -3.407 local terms energy: -525.038077 where: bonds (distance) C4'-P energy: -96.244 bonds (distance) P-C4' energy: -101.659 flat angles C4'-P-C4' energy: -112.971 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -129.692 Dist. restrs. and SS energy: 15.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1581.524992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.524992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.896347 (E_RNA) where: Base-Base interactions energy: -1127.547 where: short stacking energy: -472.996 Base-Backbone interact. energy: 15.099 local terms energy: -483.448026 where: bonds (distance) C4'-P energy: -91.105 bonds (distance) P-C4' energy: -106.174 flat angles C4'-P-C4' energy: -105.630 flat angles P-C4'-P energy: -54.879 tors. eta vs tors. theta energy: -125.661 Dist. restrs. and SS energy: 14.371 (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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2381.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.786991 (E_RNA) where: Base-Base interactions energy: -1654.902 where: short stacking energy: -738.398 Base-Backbone interact. energy: -0.955 local terms energy: -730.930251 where: bonds (distance) C4'-P energy: -141.439 bonds (distance) P-C4' energy: -120.521 flat angles C4'-P-C4' energy: -158.803 flat angles P-C4'-P energy: -95.636 tors. eta vs tors. theta energy: -214.531 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2271.294666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.294666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.271046 (E_RNA) where: Base-Base interactions energy: -1555.096 where: short stacking energy: -683.998 Base-Backbone interact. energy: -1.787 local terms energy: -722.387132 where: bonds (distance) C4'-P energy: -137.346 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -146.799 flat angles P-C4'-P energy: -99.118 tors. eta vs tors. theta energy: -205.721 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2188.663050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.663050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.502731 (E_RNA) where: Base-Base interactions energy: -1521.001 where: short stacking energy: -657.860 Base-Backbone interact. energy: -0.773 local terms energy: -685.728111 where: bonds (distance) C4'-P energy: -119.637 bonds (distance) P-C4' energy: -141.709 flat angles C4'-P-C4' energy: -139.415 flat angles P-C4'-P energy: -88.838 tors. eta vs tors. theta energy: -196.129 Dist. restrs. and SS energy: 18.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2126.364441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.364441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.530358 (E_RNA) where: Base-Base interactions energy: -1493.712 where: short stacking energy: -630.997 Base-Backbone interact. energy: -0.827 local terms energy: -641.991407 where: bonds (distance) C4'-P energy: -95.694 bonds (distance) P-C4' energy: -118.435 flat angles C4'-P-C4' energy: -135.342 flat angles P-C4'-P energy: -99.762 tors. eta vs tors. theta energy: -192.758 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: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1998.396429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.396429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.250710 (E_RNA) where: Base-Base interactions energy: -1376.516 where: short stacking energy: -601.229 Base-Backbone interact. energy: -2.263 local terms energy: -624.472076 where: bonds (distance) C4'-P energy: -127.087 bonds (distance) P-C4' energy: -109.466 flat angles C4'-P-C4' energy: -128.269 flat angles P-C4'-P energy: -79.690 tors. eta vs tors. theta energy: -179.961 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1934.247595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.247595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.581931 (E_RNA) where: Base-Base interactions energy: -1360.472 where: short stacking energy: -583.491 Base-Backbone interact. energy: -0.310 local terms energy: -579.799942 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -108.161 flat angles C4'-P-C4' energy: -134.233 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -166.971 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: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1909.749201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.749201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.191918 (E_RNA) where: Base-Base interactions energy: -1307.897 where: short stacking energy: -555.486 Base-Backbone interact. energy: 1.064 local terms energy: -611.358767 where: bonds (distance) C4'-P energy: -114.967 bonds (distance) P-C4' energy: -119.807 flat angles C4'-P-C4' energy: -118.800 flat angles P-C4'-P energy: -80.432 tors. eta vs tors. theta energy: -177.353 Dist. restrs. and SS energy: 8.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1850.605782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.605782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.537322 (E_RNA) where: Base-Base interactions energy: -1279.877 where: short stacking energy: -526.537 Base-Backbone interact. energy: -1.459 local terms energy: -579.200862 where: bonds (distance) C4'-P energy: -114.423 bonds (distance) P-C4' energy: -99.942 flat angles C4'-P-C4' energy: -130.289 flat angles P-C4'-P energy: -77.032 tors. eta vs tors. theta energy: -157.515 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1644.940193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.940193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.528776 (E_RNA) where: Base-Base interactions energy: -1144.104 where: short stacking energy: -470.074 Base-Backbone interact. energy: -2.388 local terms energy: -523.037247 where: bonds (distance) C4'-P energy: -100.927 bonds (distance) P-C4' energy: -94.407 flat angles C4'-P-C4' energy: -123.364 flat angles P-C4'-P energy: -80.047 tors. eta vs tors. theta energy: -124.293 Dist. restrs. and SS energy: 24.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1565.545268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.545268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.489364 (E_RNA) where: Base-Base interactions energy: -1106.707 where: short stacking energy: -472.813 Base-Backbone interact. energy: -1.753 local terms energy: -479.028566 where: bonds (distance) C4'-P energy: -79.505 bonds (distance) P-C4' energy: -95.722 flat angles C4'-P-C4' energy: -110.384 flat angles P-C4'-P energy: -69.180 tors. eta vs tors. theta energy: -124.238 Dist. restrs. and SS energy: 21.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2379.620341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.620341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.968713 (E_RNA) where: Base-Base interactions energy: -1675.146 where: short stacking energy: -720.724 Base-Backbone interact. energy: -1.938 local terms energy: -709.885481 where: bonds (distance) C4'-P energy: -114.089 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -155.878 flat angles P-C4'-P energy: -92.434 tors. eta vs tors. theta energy: -213.862 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2277.344338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.344338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.074803 (E_RNA) where: Base-Base interactions energy: -1603.890 where: short stacking energy: -696.750 Base-Backbone interact. energy: -1.516 local terms energy: -680.667862 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -121.228 flat angles C4'-P-C4' energy: -143.854 flat angles P-C4'-P energy: -92.004 tors. eta vs tors. theta energy: -207.627 Dist. restrs. and SS energy: 8.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2193.839021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.839021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.723509 (E_RNA) where: Base-Base interactions energy: -1548.455 where: short stacking energy: -665.878 Base-Backbone interact. energy: -1.114 local terms energy: -665.154564 where: bonds (distance) C4'-P energy: -114.623 bonds (distance) P-C4' energy: -115.781 flat angles C4'-P-C4' energy: -139.861 flat angles P-C4'-P energy: -92.787 tors. eta vs tors. theta energy: -202.103 Dist. restrs. and SS energy: 20.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2130.149703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.149703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.302980 (E_RNA) where: Base-Base interactions energy: -1483.155 where: short stacking energy: -656.053 Base-Backbone interact. energy: -1.633 local terms energy: -652.515054 where: bonds (distance) C4'-P energy: -125.422 bonds (distance) P-C4' energy: -112.826 flat angles C4'-P-C4' energy: -124.935 flat angles P-C4'-P energy: -93.978 tors. eta vs tors. theta energy: -195.355 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1961.431071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.431071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.549162 (E_RNA) where: Base-Base interactions energy: -1354.530 where: short stacking energy: -586.225 Base-Backbone interact. energy: -2.719 local terms energy: -609.300062 where: bonds (distance) C4'-P energy: -95.782 bonds (distance) P-C4' energy: -103.455 flat angles C4'-P-C4' energy: -141.252 flat angles P-C4'-P energy: -94.251 tors. eta vs tors. theta energy: -174.559 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1984.495320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.495320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.206175 (E_RNA) where: Base-Base interactions energy: -1368.533 where: short stacking energy: -589.597 Base-Backbone interact. energy: -0.588 local terms energy: -620.085392 where: bonds (distance) C4'-P energy: -124.184 bonds (distance) P-C4' energy: -112.997 flat angles C4'-P-C4' energy: -139.325 flat angles P-C4'-P energy: -70.000 tors. eta vs tors. theta energy: -173.579 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1882.231326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.231326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.324609 (E_RNA) where: Base-Base interactions energy: -1325.977 where: short stacking energy: -544.767 Base-Backbone interact. energy: 1.991 local terms energy: -566.338756 where: bonds (distance) C4'-P energy: -100.929 bonds (distance) P-C4' energy: -104.605 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -69.477 tors. eta vs tors. theta energy: -161.162 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1812.440369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.440369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.079604 (E_RNA) where: Base-Base interactions energy: -1263.837 where: short stacking energy: -534.449 Base-Backbone interact. energy: 0.006 local terms energy: -561.248346 where: bonds (distance) C4'-P energy: -106.726 bonds (distance) P-C4' energy: -103.710 flat angles C4'-P-C4' energy: -128.612 flat angles P-C4'-P energy: -76.199 tors. eta vs tors. theta energy: -146.001 Dist. restrs. and SS energy: 12.639 (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: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1665.168790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.168790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.655550 (E_RNA) where: Base-Base interactions energy: -1191.603 where: short stacking energy: -489.416 Base-Backbone interact. energy: -1.001 local terms energy: -489.051144 where: bonds (distance) C4'-P energy: -99.270 bonds (distance) P-C4' energy: -89.797 flat angles C4'-P-C4' energy: -103.324 flat angles P-C4'-P energy: -68.300 tors. eta vs tors. theta energy: -128.360 Dist. restrs. and SS energy: 16.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1583.232901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.232901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.311386 (E_RNA) where: Base-Base interactions energy: -1112.996 where: short stacking energy: -477.434 Base-Backbone interact. energy: 2.602 local terms energy: -489.917153 where: bonds (distance) C4'-P energy: -87.469 bonds (distance) P-C4' energy: -98.321 flat angles C4'-P-C4' energy: -110.989 flat angles P-C4'-P energy: -67.464 tors. eta vs tors. theta energy: -125.674 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2358.104319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.104319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.438848 (E_RNA) where: Base-Base interactions energy: -1654.679 where: short stacking energy: -728.487 Base-Backbone interact. energy: -1.940 local terms energy: -707.819724 where: bonds (distance) C4'-P energy: -114.163 bonds (distance) P-C4' energy: -136.276 flat angles C4'-P-C4' energy: -148.916 flat angles P-C4'-P energy: -97.538 tors. eta vs tors. theta energy: -210.927 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2276.518119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.518119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.245337 (E_RNA) where: Base-Base interactions energy: -1594.304 where: short stacking energy: -712.270 Base-Backbone interact. energy: -0.577 local terms energy: -689.364948 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -121.724 flat angles C4'-P-C4' energy: -148.760 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -209.522 Dist. restrs. and SS energy: 7.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2191.575302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.575302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.168644 (E_RNA) where: Base-Base interactions energy: -1526.626 where: short stacking energy: -651.566 Base-Backbone interact. energy: -2.064 local terms energy: -677.478566 where: bonds (distance) C4'-P energy: -107.212 bonds (distance) P-C4' energy: -133.371 flat angles C4'-P-C4' energy: -144.537 flat angles P-C4'-P energy: -98.546 tors. eta vs tors. theta energy: -193.813 Dist. restrs. and SS energy: 14.593 (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: 161 Temperature: 1.050000 Total energy: -2129.679090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.679090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.633522 (E_RNA) where: Base-Base interactions energy: -1481.669 where: short stacking energy: -640.368 Base-Backbone interact. energy: -3.342 local terms energy: -648.622385 where: bonds (distance) C4'-P energy: -121.714 bonds (distance) P-C4' energy: -121.355 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -84.705 tors. eta vs tors. theta energy: -190.959 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: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2023.516123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.516123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.115607 (E_RNA) where: Base-Base interactions energy: -1410.618 where: short stacking energy: -620.805 Base-Backbone interact. energy: -3.228 local terms energy: -614.269228 where: bonds (distance) C4'-P energy: -109.338 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -124.780 flat angles P-C4'-P energy: -84.787 tors. eta vs tors. theta energy: -172.526 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1941.360245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.360245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.422497 (E_RNA) where: Base-Base interactions energy: -1343.480 where: short stacking energy: -564.337 Base-Backbone interact. energy: -4.320 local terms energy: -607.622751 where: bonds (distance) C4'-P energy: -114.385 bonds (distance) P-C4' energy: -112.587 flat angles C4'-P-C4' energy: -140.372 flat angles P-C4'-P energy: -85.195 tors. eta vs tors. theta energy: -155.084 Dist. restrs. and SS energy: 14.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1886.928018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.928018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.132591 (E_RNA) where: Base-Base interactions energy: -1326.962 where: short stacking energy: -554.776 Base-Backbone interact. energy: 8.323 local terms energy: -576.493070 where: bonds (distance) C4'-P energy: -108.536 bonds (distance) P-C4' energy: -116.212 flat angles C4'-P-C4' energy: -131.260 flat angles P-C4'-P energy: -72.400 tors. eta vs tors. theta energy: -148.086 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1767.847028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.847028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.162898 (E_RNA) where: Base-Base interactions energy: -1254.235 where: short stacking energy: -529.012 Base-Backbone interact. energy: -2.333 local terms energy: -529.594266 where: bonds (distance) C4'-P energy: -75.393 bonds (distance) P-C4' energy: -110.791 flat angles C4'-P-C4' energy: -115.235 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -146.428 Dist. restrs. and SS energy: 18.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1772.174467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.174467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.819816 (E_RNA) where: Base-Base interactions energy: -1264.394 where: short stacking energy: -528.480 Base-Backbone interact. energy: 5.716 local terms energy: -525.142098 where: bonds (distance) C4'-P energy: -89.199 bonds (distance) P-C4' energy: -106.732 flat angles C4'-P-C4' energy: -108.691 flat angles P-C4'-P energy: -66.862 tors. eta vs tors. theta energy: -153.657 Dist. restrs. and SS energy: 11.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1591.577008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.577008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.420892 (E_RNA) where: Base-Base interactions energy: -1120.966 where: short stacking energy: -453.621 Base-Backbone interact. energy: -3.211 local terms energy: -489.243496 where: bonds (distance) C4'-P energy: -83.840 bonds (distance) P-C4' energy: -108.281 flat angles C4'-P-C4' energy: -106.002 flat angles P-C4'-P energy: -62.884 tors. eta vs tors. theta energy: -128.238 Dist. restrs. and SS energy: 21.844 (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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2358.362632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.362632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.431432 (E_RNA) where: Base-Base interactions energy: -1631.443 where: short stacking energy: -712.530 Base-Backbone interact. energy: -2.647 local terms energy: -730.340880 where: bonds (distance) C4'-P energy: -130.690 bonds (distance) P-C4' energy: -135.690 flat angles C4'-P-C4' energy: -162.469 flat angles P-C4'-P energy: -88.202 tors. eta vs tors. theta energy: -213.290 Dist. restrs. and SS energy: 6.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2309.332842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.332842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.313871 (E_RNA) where: Base-Base interactions energy: -1595.888 where: short stacking energy: -703.474 Base-Backbone interact. energy: -1.308 local terms energy: -718.117702 where: bonds (distance) C4'-P energy: -119.250 bonds (distance) P-C4' energy: -130.032 flat angles C4'-P-C4' energy: -150.184 flat angles P-C4'-P energy: -103.570 tors. eta vs tors. theta energy: -215.082 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: 6 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2238.694779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.694779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.039965 (E_RNA) where: Base-Base interactions energy: -1573.964 where: short stacking energy: -677.972 Base-Backbone interact. energy: -0.707 local terms energy: -680.369011 where: bonds (distance) C4'-P energy: -121.600 bonds (distance) P-C4' energy: -127.271 flat angles C4'-P-C4' energy: -129.238 flat angles P-C4'-P energy: -97.296 tors. eta vs tors. theta energy: -204.965 Dist. restrs. and SS energy: 16.345 (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: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2136.739016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.739016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.841974 (E_RNA) where: Base-Base interactions energy: -1501.467 where: short stacking energy: -632.187 Base-Backbone interact. energy: -0.969 local terms energy: -640.405267 where: bonds (distance) C4'-P energy: -108.326 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -134.810 flat angles P-C4'-P energy: -94.253 tors. eta vs tors. theta energy: -189.880 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1987.612733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.612733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.307789 (E_RNA) where: Base-Base interactions energy: -1390.138 where: short stacking energy: -574.598 Base-Backbone interact. energy: -3.426 local terms energy: -601.744273 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -110.437 flat angles C4'-P-C4' energy: -134.311 flat angles P-C4'-P energy: -90.235 tors. eta vs tors. theta energy: -162.801 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1990.991895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.991895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.968522 (E_RNA) where: Base-Base interactions energy: -1416.984 where: short stacking energy: -609.027 Base-Backbone interact. energy: 0.194 local terms energy: -586.179196 where: bonds (distance) C4'-P energy: -111.266 bonds (distance) P-C4' energy: -106.542 flat angles C4'-P-C4' energy: -122.296 flat angles P-C4'-P energy: -75.989 tors. eta vs tors. theta energy: -170.086 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: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1934.673244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.673244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.355108 (E_RNA) where: Base-Base interactions energy: -1347.986 where: short stacking energy: -547.775 Base-Backbone interact. energy: -0.300 local terms energy: -597.068827 where: bonds (distance) C4'-P energy: -126.918 bonds (distance) P-C4' energy: -107.013 flat angles C4'-P-C4' energy: -122.960 flat angles P-C4'-P energy: -79.095 tors. eta vs tors. theta energy: -161.083 Dist. restrs. and SS energy: 10.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1729.124749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.124749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.218982 (E_RNA) where: Base-Base interactions energy: -1179.538 where: short stacking energy: -515.172 Base-Backbone interact. energy: -1.949 local terms energy: -565.732362 where: bonds (distance) C4'-P energy: -115.028 bonds (distance) P-C4' energy: -112.350 flat angles C4'-P-C4' energy: -115.698 flat angles P-C4'-P energy: -68.982 tors. eta vs tors. theta energy: -153.674 Dist. restrs. and SS energy: 18.094 (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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1753.035624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.488025 (E_RNA) where: Base-Base interactions energy: -1223.414 where: short stacking energy: -511.912 Base-Backbone interact. energy: 3.366 local terms energy: -544.440047 where: bonds (distance) C4'-P energy: -87.865 bonds (distance) P-C4' energy: -110.778 flat angles C4'-P-C4' energy: -123.049 flat angles P-C4'-P energy: -82.706 tors. eta vs tors. theta energy: -140.043 Dist. restrs. and SS energy: 11.452 (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: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1573.232431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.232431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.122363 (E_RNA) where: Base-Base interactions energy: -1101.693 where: short stacking energy: -433.602 Base-Backbone interact. energy: -0.928 local terms energy: -489.501675 where: bonds (distance) C4'-P energy: -80.306 bonds (distance) P-C4' energy: -112.950 flat angles C4'-P-C4' energy: -105.868 flat angles P-C4'-P energy: -68.184 tors. eta vs tors. theta energy: -122.194 Dist. restrs. and SS energy: 18.890 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2365.813707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.813707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.959472 (E_RNA) where: Base-Base interactions energy: -1667.481 where: short stacking energy: -706.034 Base-Backbone interact. energy: -0.311 local terms energy: -702.167505 where: bonds (distance) C4'-P energy: -117.454 bonds (distance) P-C4' energy: -117.377 flat angles C4'-P-C4' energy: -151.562 flat angles P-C4'-P energy: -97.283 tors. eta vs tors. theta energy: -218.492 Dist. restrs. and SS energy: 4.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2328.369385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.369385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.226764 (E_RNA) where: Base-Base interactions energy: -1598.208 where: short stacking energy: -683.901 Base-Backbone interact. energy: -2.769 local terms energy: -734.250039 where: bonds (distance) C4'-P energy: -132.820 bonds (distance) P-C4' energy: -132.190 flat angles C4'-P-C4' energy: -148.573 flat angles P-C4'-P energy: -101.726 tors. eta vs tors. theta energy: -218.942 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2191.152774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.152774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.909758 (E_RNA) where: Base-Base interactions energy: -1526.177 where: short stacking energy: -638.948 Base-Backbone interact. energy: -0.692 local terms energy: -681.040736 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -120.384 flat angles C4'-P-C4' energy: -148.144 flat angles P-C4'-P energy: -94.190 tors. eta vs tors. theta energy: -197.272 Dist. restrs. and SS energy: 16.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2138.407237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.407237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.275941 (E_RNA) where: Base-Base interactions energy: -1480.065 where: short stacking energy: -622.855 Base-Backbone interact. energy: -0.870 local terms energy: -663.341054 where: bonds (distance) C4'-P energy: -121.133 bonds (distance) P-C4' energy: -124.613 flat angles C4'-P-C4' energy: -146.862 flat angles P-C4'-P energy: -75.778 tors. eta vs tors. theta energy: -194.955 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: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2041.447884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.447884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.226112 (E_RNA) where: Base-Base interactions energy: -1401.247 where: short stacking energy: -597.580 Base-Backbone interact. energy: 2.265 local terms energy: -649.244001 where: bonds (distance) C4'-P energy: -123.258 bonds (distance) P-C4' energy: -126.889 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -82.119 tors. eta vs tors. theta energy: -176.208 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: 163 Temperature: 1.150000 Total energy: -1947.871013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.871013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.899178 (E_RNA) where: Base-Base interactions energy: -1393.166 where: short stacking energy: -592.721 Base-Backbone interact. energy: 2.827 local terms energy: -562.559690 where: bonds (distance) C4'-P energy: -87.596 bonds (distance) P-C4' energy: -90.419 flat angles C4'-P-C4' energy: -142.615 flat angles P-C4'-P energy: -77.083 tors. eta vs tors. theta energy: -164.846 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: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1896.519106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.519106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.981804 (E_RNA) where: Base-Base interactions energy: -1310.474 where: short stacking energy: -551.298 Base-Backbone interact. energy: -0.080 local terms energy: -593.427310 where: bonds (distance) C4'-P energy: -108.575 bonds (distance) P-C4' energy: -108.786 flat angles C4'-P-C4' energy: -127.872 flat angles P-C4'-P energy: -74.661 tors. eta vs tors. theta energy: -173.533 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: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1792.085795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.085795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.990782 (E_RNA) where: Base-Base interactions energy: -1265.109 where: short stacking energy: -535.003 Base-Backbone interact. energy: 7.979 local terms energy: -549.859914 where: bonds (distance) C4'-P energy: -106.793 bonds (distance) P-C4' energy: -91.438 flat angles C4'-P-C4' energy: -133.208 flat angles P-C4'-P energy: -77.263 tors. eta vs tors. theta energy: -141.158 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1714.723695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.723695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.859019 (E_RNA) where: Base-Base interactions energy: -1189.751 where: short stacking energy: -494.243 Base-Backbone interact. energy: -2.798 local terms energy: -539.309881 where: bonds (distance) C4'-P energy: -89.828 bonds (distance) P-C4' energy: -123.192 flat angles C4'-P-C4' energy: -124.371 flat angles P-C4'-P energy: -76.870 tors. eta vs tors. theta energy: -125.048 Dist. restrs. and SS energy: 17.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1553.015964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.015964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.507499 (E_RNA) where: Base-Base interactions energy: -1084.257 where: short stacking energy: -436.240 Base-Backbone interact. energy: -1.231 local terms energy: -489.019469 where: bonds (distance) C4'-P energy: -98.393 bonds (distance) P-C4' energy: -110.214 flat angles C4'-P-C4' energy: -105.187 flat angles P-C4'-P energy: -63.172 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 21.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2383.195899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.195899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.827765 (E_RNA) where: Base-Base interactions energy: -1641.225 where: short stacking energy: -691.269 Base-Backbone interact. energy: -0.950 local terms energy: -746.652243 where: bonds (distance) C4'-P energy: -139.077 bonds (distance) P-C4' energy: -142.181 flat angles C4'-P-C4' energy: -153.444 flat angles P-C4'-P energy: -99.380 tors. eta vs tors. theta energy: -212.571 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: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2286.896091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.896091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.791432 (E_RNA) where: Base-Base interactions energy: -1583.432 where: short stacking energy: -676.314 Base-Backbone interact. energy: -1.396 local terms energy: -708.963393 where: bonds (distance) C4'-P energy: -128.686 bonds (distance) P-C4' energy: -123.081 flat angles C4'-P-C4' energy: -137.212 flat angles P-C4'-P energy: -103.175 tors. eta vs tors. theta energy: -216.809 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2223.421233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.421233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.872209 (E_RNA) where: Base-Base interactions energy: -1543.771 where: short stacking energy: -668.924 Base-Backbone interact. energy: -3.403 local terms energy: -691.698359 where: bonds (distance) C4'-P energy: -112.679 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -153.079 flat angles P-C4'-P energy: -90.812 tors. eta vs tors. theta energy: -205.868 Dist. restrs. and SS energy: 15.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2154.081470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.081470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.055064 (E_RNA) where: Base-Base interactions energy: -1509.882 where: short stacking energy: -672.209 Base-Backbone interact. energy: 2.514 local terms energy: -652.687116 where: bonds (distance) C4'-P energy: -112.573 bonds (distance) P-C4' energy: -111.681 flat angles C4'-P-C4' energy: -133.247 flat angles P-C4'-P energy: -94.861 tors. eta vs tors. theta energy: -200.325 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2016.715262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.715262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.498383 (E_RNA) where: Base-Base interactions energy: -1402.589 where: short stacking energy: -601.872 Base-Backbone interact. energy: -2.889 local terms energy: -616.020308 where: bonds (distance) C4'-P energy: -110.224 bonds (distance) P-C4' energy: -113.096 flat angles C4'-P-C4' energy: -127.741 flat angles P-C4'-P energy: -92.553 tors. eta vs tors. theta energy: -172.405 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1963.481436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.481436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.314989 (E_RNA) where: Base-Base interactions energy: -1381.324 where: short stacking energy: -586.545 Base-Backbone interact. energy: -0.134 local terms energy: -586.857161 where: bonds (distance) C4'-P energy: -100.358 bonds (distance) P-C4' energy: -111.769 flat angles C4'-P-C4' energy: -129.405 flat angles P-C4'-P energy: -79.634 tors. eta vs tors. theta energy: -165.691 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1919.298086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.298086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.211103 (E_RNA) where: Base-Base interactions energy: -1343.628 where: short stacking energy: -556.720 Base-Backbone interact. energy: 0.856 local terms energy: -581.439529 where: bonds (distance) C4'-P energy: -120.918 bonds (distance) P-C4' energy: -111.817 flat angles C4'-P-C4' energy: -117.742 flat angles P-C4'-P energy: -74.633 tors. eta vs tors. theta energy: -156.329 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: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1807.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.947658 (E_RNA) where: Base-Base interactions energy: -1264.537 where: short stacking energy: -532.655 Base-Backbone interact. energy: 1.816 local terms energy: -555.227326 where: bonds (distance) C4'-P energy: -97.952 bonds (distance) P-C4' energy: -112.709 flat angles C4'-P-C4' energy: -129.583 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -137.652 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1647.132566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.132566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.276351 (E_RNA) where: Base-Base interactions energy: -1139.052 where: short stacking energy: -438.239 Base-Backbone interact. energy: -2.704 local terms energy: -520.520324 where: bonds (distance) C4'-P energy: -110.189 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -123.438 flat angles P-C4'-P energy: -58.286 tors. eta vs tors. theta energy: -116.079 Dist. restrs. and SS energy: 15.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1581.010689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.010689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.816243 (E_RNA) where: Base-Base interactions energy: -1101.265 where: short stacking energy: -447.479 Base-Backbone interact. energy: -0.873 local terms energy: -501.678250 where: bonds (distance) C4'-P energy: -106.345 bonds (distance) P-C4' energy: -103.091 flat angles C4'-P-C4' energy: -111.587 flat angles P-C4'-P energy: -73.987 tors. eta vs tors. theta energy: -106.668 Dist. restrs. and SS energy: 22.806 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2380.553971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.553971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.662247 (E_RNA) where: Base-Base interactions energy: -1619.992 where: short stacking energy: -710.226 Base-Backbone interact. energy: -1.107 local terms energy: -763.562944 where: bonds (distance) C4'-P energy: -137.635 bonds (distance) P-C4' energy: -144.269 flat angles C4'-P-C4' energy: -158.221 flat angles P-C4'-P energy: -100.777 tors. eta vs tors. theta energy: -222.661 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2287.537895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.537895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.082351 (E_RNA) where: Base-Base interactions energy: -1615.664 where: short stacking energy: -703.940 Base-Backbone interact. energy: -0.490 local terms energy: -678.928333 where: bonds (distance) C4'-P energy: -125.659 bonds (distance) P-C4' energy: -103.189 flat angles C4'-P-C4' energy: -143.608 flat angles P-C4'-P energy: -87.680 tors. eta vs tors. theta energy: -218.793 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2214.479764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.479764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.333441 (E_RNA) where: Base-Base interactions energy: -1562.181 where: short stacking energy: -668.617 Base-Backbone interact. energy: 2.097 local terms energy: -670.249256 where: bonds (distance) C4'-P energy: -111.686 bonds (distance) P-C4' energy: -118.695 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -102.655 tors. eta vs tors. theta energy: -195.629 Dist. restrs. and SS energy: 15.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2133.633862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.633862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.094939 (E_RNA) where: Base-Base interactions energy: -1496.309 where: short stacking energy: -654.018 Base-Backbone interact. energy: -1.152 local terms energy: -641.633575 where: bonds (distance) C4'-P energy: -117.517 bonds (distance) P-C4' energy: -106.831 flat angles C4'-P-C4' energy: -134.794 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -196.841 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2001.342959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.342959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.415173 (E_RNA) where: Base-Base interactions energy: -1415.239 where: short stacking energy: -623.143 Base-Backbone interact. energy: 0.601 local terms energy: -592.777546 where: bonds (distance) C4'-P energy: -113.369 bonds (distance) P-C4' energy: -103.527 flat angles C4'-P-C4' energy: -115.090 flat angles P-C4'-P energy: -93.018 tors. eta vs tors. theta energy: -167.774 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: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1966.987418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.987418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.172869 (E_RNA) where: Base-Base interactions energy: -1398.364 where: short stacking energy: -596.673 Base-Backbone interact. energy: 0.835 local terms energy: -573.643742 where: bonds (distance) C4'-P energy: -99.741 bonds (distance) P-C4' energy: -100.451 flat angles C4'-P-C4' energy: -127.836 flat angles P-C4'-P energy: -77.041 tors. eta vs tors. theta energy: -168.575 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1909.940839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.940839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.087230 (E_RNA) where: Base-Base interactions energy: -1340.575 where: short stacking energy: -569.246 Base-Backbone interact. energy: 1.668 local terms energy: -576.180160 where: bonds (distance) C4'-P energy: -111.628 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -119.064 flat angles P-C4'-P energy: -69.968 tors. eta vs tors. theta energy: -159.644 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1776.913716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.258701 (E_RNA) where: Base-Base interactions energy: -1261.353 where: short stacking energy: -527.825 Base-Backbone interact. energy: 1.436 local terms energy: -528.341511 where: bonds (distance) C4'-P energy: -111.923 bonds (distance) P-C4' energy: -80.153 flat angles C4'-P-C4' energy: -113.201 flat angles P-C4'-P energy: -77.190 tors. eta vs tors. theta energy: -145.875 Dist. restrs. and SS energy: 11.345 (S_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: 165 Temperature: 1.300000 Total energy: -1657.657099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.657099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.268607 (E_RNA) where: Base-Base interactions energy: -1157.486 where: short stacking energy: -481.101 Base-Backbone interact. energy: 1.220 local terms energy: -513.002873 where: bonds (distance) C4'-P energy: -99.800 bonds (distance) P-C4' energy: -100.360 flat angles C4'-P-C4' energy: -114.709 flat angles P-C4'-P energy: -75.113 tors. eta vs tors. theta energy: -123.021 Dist. restrs. and SS energy: 11.612 (S_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: 165 Temperature: 1.350000 Total energy: -1580.596856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.596856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.828752 (E_RNA) where: Base-Base interactions energy: -1122.056 where: short stacking energy: -430.402 Base-Backbone interact. energy: 0.869 local terms energy: -476.641503 where: bonds (distance) C4'-P energy: -82.498 bonds (distance) P-C4' energy: -111.479 flat angles C4'-P-C4' energy: -108.662 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -102.438 Dist. restrs. and SS energy: 17.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2374.089459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.089459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.368581 (E_RNA) where: Base-Base interactions energy: -1656.852 where: short stacking energy: -726.694 Base-Backbone interact. energy: 1.353 local terms energy: -723.870136 where: bonds (distance) C4'-P energy: -131.950 bonds (distance) P-C4' energy: -130.815 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -100.440 tors. eta vs tors. theta energy: -221.308 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2288.998102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.998102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.345867 (E_RNA) where: Base-Base interactions energy: -1593.830 where: short stacking energy: -685.304 Base-Backbone interact. energy: -1.623 local terms energy: -700.892865 where: bonds (distance) C4'-P energy: -109.280 bonds (distance) P-C4' energy: -138.622 flat angles C4'-P-C4' energy: -136.357 flat angles P-C4'-P energy: -104.244 tors. eta vs tors. theta energy: -212.390 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2210.623779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.623779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.226417 (E_RNA) where: Base-Base interactions energy: -1568.925 where: short stacking energy: -670.239 Base-Backbone interact. energy: -0.855 local terms energy: -655.446687 where: bonds (distance) C4'-P energy: -97.507 bonds (distance) P-C4' energy: -120.817 flat angles C4'-P-C4' energy: -152.058 flat angles P-C4'-P energy: -89.309 tors. eta vs tors. theta energy: -195.755 Dist. restrs. and SS energy: 14.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2139.155885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.155885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.754973 (E_RNA) where: Base-Base interactions energy: -1460.637 where: short stacking energy: -641.904 Base-Backbone interact. energy: -1.698 local terms energy: -681.419750 where: bonds (distance) C4'-P energy: -123.317 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -147.287 flat angles P-C4'-P energy: -79.141 tors. eta vs tors. theta energy: -205.507 Dist. restrs. and SS energy: 4.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2000.747673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.747673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.345608 (E_RNA) where: Base-Base interactions energy: -1395.919 where: short stacking energy: -590.072 Base-Backbone interact. energy: -0.014 local terms energy: -609.413122 where: bonds (distance) C4'-P energy: -107.635 bonds (distance) P-C4' energy: -126.958 flat angles C4'-P-C4' energy: -124.088 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -176.494 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1981.413920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.413920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.869033 (E_RNA) where: Base-Base interactions energy: -1391.165 where: short stacking energy: -597.370 Base-Backbone interact. energy: 3.490 local terms energy: -598.193663 where: bonds (distance) C4'-P energy: -97.076 bonds (distance) P-C4' energy: -117.513 flat angles C4'-P-C4' energy: -122.602 flat angles P-C4'-P energy: -88.023 tors. eta vs tors. theta energy: -172.980 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: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1929.948827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.948827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.418099 (E_RNA) where: Base-Base interactions energy: -1363.033 where: short stacking energy: -559.880 Base-Backbone interact. energy: -2.392 local terms energy: -568.993139 where: bonds (distance) C4'-P energy: -104.524 bonds (distance) P-C4' energy: -102.916 flat angles C4'-P-C4' energy: -108.757 flat angles P-C4'-P energy: -83.895 tors. eta vs tors. theta energy: -168.901 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1794.508589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.508589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.757980 (E_RNA) where: Base-Base interactions energy: -1267.879 where: short stacking energy: -519.604 Base-Backbone interact. energy: -0.265 local terms energy: -536.613866 where: bonds (distance) C4'-P energy: -74.491 bonds (distance) P-C4' energy: -123.491 flat angles C4'-P-C4' energy: -129.979 flat angles P-C4'-P energy: -70.438 tors. eta vs tors. theta energy: -138.216 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1637.919877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.919877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.417983 (E_RNA) where: Base-Base interactions energy: -1129.709 where: short stacking energy: -464.252 Base-Backbone interact. energy: 4.340 local terms energy: -532.048398 where: bonds (distance) C4'-P energy: -117.475 bonds (distance) P-C4' energy: -103.879 flat angles C4'-P-C4' energy: -127.118 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -124.060 Dist. restrs. and SS energy: 19.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1594.075443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.075443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.425555 (E_RNA) where: Base-Base interactions energy: -1135.726 where: short stacking energy: -462.022 Base-Backbone interact. energy: -1.674 local terms energy: -477.026058 where: bonds (distance) C4'-P energy: -92.790 bonds (distance) P-C4' energy: -96.126 flat angles C4'-P-C4' energy: -111.995 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -128.595 Dist. restrs. and SS energy: 20.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2399.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.970306 (E_RNA) where: Base-Base interactions energy: -1668.378 where: short stacking energy: -729.194 Base-Backbone interact. energy: -3.365 local terms energy: -732.227701 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -127.293 flat angles C4'-P-C4' energy: -153.345 flat angles P-C4'-P energy: -100.990 tors. eta vs tors. theta energy: -221.052 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: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2317.515327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.515327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.522653 (E_RNA) where: Base-Base interactions energy: -1597.037 where: short stacking energy: -696.795 Base-Backbone interact. energy: -2.149 local terms energy: -728.336615 where: bonds (distance) C4'-P energy: -127.443 bonds (distance) P-C4' energy: -142.732 flat angles C4'-P-C4' energy: -148.930 flat angles P-C4'-P energy: -95.093 tors. eta vs tors. theta energy: -214.138 Dist. restrs. and SS energy: 10.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2253.209709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.209709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.627487 (E_RNA) where: Base-Base interactions energy: -1571.311 where: short stacking energy: -663.606 Base-Backbone interact. energy: -2.120 local terms energy: -696.196970 where: bonds (distance) C4'-P energy: -131.385 bonds (distance) P-C4' energy: -125.813 flat angles C4'-P-C4' energy: -154.173 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -197.364 Dist. restrs. and SS energy: 16.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2130.101719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.101719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.468239 (E_RNA) where: Base-Base interactions energy: -1455.346 where: short stacking energy: -650.895 Base-Backbone interact. energy: 0.366 local terms energy: -680.487809 where: bonds (distance) C4'-P energy: -132.346 bonds (distance) P-C4' energy: -122.030 flat angles C4'-P-C4' energy: -132.061 flat angles P-C4'-P energy: -90.439 tors. eta vs tors. theta energy: -203.613 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: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2000.212541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.212541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.253179 (E_RNA) where: Base-Base interactions energy: -1378.539 where: short stacking energy: -592.046 Base-Backbone interact. energy: -0.342 local terms energy: -625.371589 where: bonds (distance) C4'-P energy: -112.226 bonds (distance) P-C4' energy: -125.055 flat angles C4'-P-C4' energy: -130.452 flat angles P-C4'-P energy: -83.151 tors. eta vs tors. theta energy: -174.489 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1964.433548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.433548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.111207 (E_RNA) where: Base-Base interactions energy: -1369.817 where: short stacking energy: -578.436 Base-Backbone interact. energy: 0.776 local terms energy: -603.070262 where: bonds (distance) C4'-P energy: -109.486 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -130.868 flat angles P-C4'-P energy: -76.693 tors. eta vs tors. theta energy: -170.957 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1910.980784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.980784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.255779 (E_RNA) where: Base-Base interactions energy: -1328.817 where: short stacking energy: -580.912 Base-Backbone interact. energy: -2.412 local terms energy: -587.026286 where: bonds (distance) C4'-P energy: -100.587 bonds (distance) P-C4' energy: -111.899 flat angles C4'-P-C4' energy: -131.944 flat angles P-C4'-P energy: -79.538 tors. eta vs tors. theta energy: -163.059 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1821.638281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.638281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.862629 (E_RNA) where: Base-Base interactions energy: -1269.865 where: short stacking energy: -526.761 Base-Backbone interact. energy: -2.257 local terms energy: -562.740563 where: bonds (distance) C4'-P energy: -105.767 bonds (distance) P-C4' energy: -105.867 flat angles C4'-P-C4' energy: -118.102 flat angles P-C4'-P energy: -79.664 tors. eta vs tors. theta energy: -153.341 Dist. restrs. and SS energy: 13.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1676.593559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.593559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.485904 (E_RNA) where: Base-Base interactions energy: -1197.679 where: short stacking energy: -507.825 Base-Backbone interact. energy: -1.796 local terms energy: -498.010568 where: bonds (distance) C4'-P energy: -92.718 bonds (distance) P-C4' energy: -81.757 flat angles C4'-P-C4' energy: -111.938 flat angles P-C4'-P energy: -61.451 tors. eta vs tors. theta energy: -150.146 Dist. restrs. and SS energy: 20.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1589.220269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.220269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.431009 (E_RNA) where: Base-Base interactions energy: -1130.558 where: short stacking energy: -473.044 Base-Backbone interact. energy: 0.202 local terms energy: -474.074998 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -86.228 flat angles C4'-P-C4' energy: -116.423 flat angles P-C4'-P energy: -63.960 tors. eta vs tors. theta energy: -128.073 Dist. restrs. and SS energy: 15.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2372.115758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.115758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.309574 (E_RNA) where: Base-Base interactions energy: -1644.704 where: short stacking energy: -734.538 Base-Backbone interact. energy: -4.080 local terms energy: -731.525880 where: bonds (distance) C4'-P energy: -126.686 bonds (distance) P-C4' energy: -131.088 flat angles C4'-P-C4' energy: -145.461 flat angles P-C4'-P energy: -109.264 tors. eta vs tors. theta energy: -219.027 Dist. restrs. and SS energy: 8.194 (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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2293.624384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.624384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.070211 (E_RNA) where: Base-Base interactions energy: -1609.447 where: short stacking energy: -713.160 Base-Backbone interact. energy: -2.263 local terms energy: -689.359951 where: bonds (distance) C4'-P energy: -118.405 bonds (distance) P-C4' energy: -126.066 flat angles C4'-P-C4' energy: -134.037 flat angles P-C4'-P energy: -99.547 tors. eta vs tors. theta energy: -211.304 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2261.879437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.879437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.717241 (E_RNA) where: Base-Base interactions energy: -1587.408 where: short stacking energy: -665.832 Base-Backbone interact. energy: -3.659 local terms energy: -688.650270 where: bonds (distance) C4'-P energy: -110.492 bonds (distance) P-C4' energy: -127.997 flat angles C4'-P-C4' energy: -147.014 flat angles P-C4'-P energy: -97.876 tors. eta vs tors. theta energy: -205.271 Dist. restrs. and SS energy: 17.838 (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: 168 Temperature: 1.050000 Total energy: -2184.584873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.584873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.091890 (E_RNA) where: Base-Base interactions energy: -1540.979 where: short stacking energy: -674.383 Base-Backbone interact. energy: -0.717 local terms energy: -650.395632 where: bonds (distance) C4'-P energy: -112.386 bonds (distance) P-C4' energy: -100.571 flat angles C4'-P-C4' energy: -138.321 flat angles P-C4'-P energy: -87.528 tors. eta vs tors. theta energy: -211.591 Dist. restrs. and SS energy: 7.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2032.591972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.591972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.290745 (E_RNA) where: Base-Base interactions energy: -1395.398 where: short stacking energy: -618.465 Base-Backbone interact. energy: -0.073 local terms energy: -643.819419 where: bonds (distance) C4'-P energy: -118.314 bonds (distance) P-C4' energy: -120.042 flat angles C4'-P-C4' energy: -144.194 flat angles P-C4'-P energy: -79.418 tors. eta vs tors. theta energy: -181.852 Dist. restrs. and SS energy: 6.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2014.299118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.299118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.068066 (E_RNA) where: Base-Base interactions energy: -1414.798 where: short stacking energy: -573.407 Base-Backbone interact. energy: -1.519 local terms energy: -602.751017 where: bonds (distance) C4'-P energy: -110.937 bonds (distance) P-C4' energy: -110.096 flat angles C4'-P-C4' energy: -137.466 flat angles P-C4'-P energy: -81.376 tors. eta vs tors. theta energy: -162.875 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: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1903.973922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.973922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.576699 (E_RNA) where: Base-Base interactions energy: -1350.317 where: short stacking energy: -587.294 Base-Backbone interact. energy: -3.011 local terms energy: -554.248052 where: bonds (distance) C4'-P energy: -90.221 bonds (distance) P-C4' energy: -94.992 flat angles C4'-P-C4' energy: -128.237 flat angles P-C4'-P energy: -81.083 tors. eta vs tors. theta energy: -159.715 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1804.127159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.127159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.863214 (E_RNA) where: Base-Base interactions energy: -1289.392 where: short stacking energy: -534.475 Base-Backbone interact. energy: 5.020 local terms energy: -530.490676 where: bonds (distance) C4'-P energy: -106.055 bonds (distance) P-C4' energy: -102.708 flat angles C4'-P-C4' energy: -119.033 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -143.407 Dist. restrs. and SS energy: 10.736 (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: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1710.201961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.201961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.910861 (E_RNA) where: Base-Base interactions energy: -1185.538 where: short stacking energy: -490.991 Base-Backbone interact. energy: 0.620 local terms energy: -541.993068 where: bonds (distance) C4'-P energy: -107.410 bonds (distance) P-C4' energy: -104.381 flat angles C4'-P-C4' energy: -122.220 flat angles P-C4'-P energy: -77.082 tors. eta vs tors. theta energy: -130.900 Dist. restrs. and SS energy: 16.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1589.351122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.351122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.590257 (E_RNA) where: Base-Base interactions energy: -1102.745 where: short stacking energy: -457.380 Base-Backbone interact. energy: 4.001 local terms energy: -505.846461 where: bonds (distance) C4'-P energy: -96.915 bonds (distance) P-C4' energy: -95.250 flat angles C4'-P-C4' energy: -121.697 flat angles P-C4'-P energy: -63.944 tors. eta vs tors. theta energy: -128.041 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2392.240599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.240599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.939409 (E_RNA) where: Base-Base interactions energy: -1685.098 where: short stacking energy: -733.353 Base-Backbone interact. energy: 0.373 local terms energy: -712.214407 where: bonds (distance) C4'-P energy: -114.640 bonds (distance) P-C4' energy: -125.076 flat angles C4'-P-C4' energy: -151.200 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -223.341 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2279.276388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.276388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.075170 (E_RNA) where: Base-Base interactions energy: -1572.956 where: short stacking energy: -708.269 Base-Backbone interact. energy: -1.762 local terms energy: -710.356689 where: bonds (distance) C4'-P energy: -125.908 bonds (distance) P-C4' energy: -127.225 flat angles C4'-P-C4' energy: -141.293 flat angles P-C4'-P energy: -98.991 tors. eta vs tors. theta energy: -216.940 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: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2239.280108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.280108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.953719 (E_RNA) where: Base-Base interactions energy: -1581.704 where: short stacking energy: -670.994 Base-Backbone interact. energy: -5.727 local terms energy: -664.522623 where: bonds (distance) C4'-P energy: -106.946 bonds (distance) P-C4' energy: -130.517 flat angles C4'-P-C4' energy: -139.381 flat angles P-C4'-P energy: -82.263 tors. eta vs tors. theta energy: -205.415 Dist. restrs. and SS energy: 12.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2192.859607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.859607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.405070 (E_RNA) where: Base-Base interactions energy: -1533.321 where: short stacking energy: -658.757 Base-Backbone interact. energy: -0.264 local terms energy: -663.820088 where: bonds (distance) C4'-P energy: -126.378 bonds (distance) P-C4' energy: -113.975 flat angles C4'-P-C4' energy: -146.798 flat angles P-C4'-P energy: -76.637 tors. eta vs tors. theta energy: -200.032 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2012.297228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.297228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.043423 (E_RNA) where: Base-Base interactions energy: -1386.181 where: short stacking energy: -608.637 Base-Backbone interact. energy: 0.003 local terms energy: -635.865144 where: bonds (distance) C4'-P energy: -127.239 bonds (distance) P-C4' energy: -113.356 flat angles C4'-P-C4' energy: -135.202 flat angles P-C4'-P energy: -83.946 tors. eta vs tors. theta energy: -176.122 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1931.592523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.923304 (E_RNA) where: Base-Base interactions energy: -1371.382 where: short stacking energy: -547.235 Base-Backbone interact. energy: 2.364 local terms energy: -567.905030 where: bonds (distance) C4'-P energy: -118.013 bonds (distance) P-C4' energy: -107.730 flat angles C4'-P-C4' energy: -114.677 flat angles P-C4'-P energy: -74.275 tors. eta vs tors. theta energy: -153.210 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: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1925.570326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.570326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.078298 (E_RNA) where: Base-Base interactions energy: -1354.568 where: short stacking energy: -571.716 Base-Backbone interact. energy: 1.364 local terms energy: -579.873798 where: bonds (distance) C4'-P energy: -106.515 bonds (distance) P-C4' energy: -105.025 flat angles C4'-P-C4' energy: -120.085 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -162.240 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1804.751796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.751796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.339001 (E_RNA) where: Base-Base interactions energy: -1269.762 where: short stacking energy: -536.739 Base-Backbone interact. energy: 5.422 local terms energy: -554.998627 where: bonds (distance) C4'-P energy: -122.682 bonds (distance) P-C4' energy: -114.100 flat angles C4'-P-C4' energy: -105.443 flat angles P-C4'-P energy: -69.591 tors. eta vs tors. theta energy: -143.183 Dist. restrs. and SS energy: 14.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1660.920003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.920003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.150980 (E_RNA) where: Base-Base interactions energy: -1164.322 where: short stacking energy: -463.854 Base-Backbone interact. energy: 2.056 local terms energy: -510.885309 where: bonds (distance) C4'-P energy: -86.411 bonds (distance) P-C4' energy: -114.090 flat angles C4'-P-C4' energy: -112.035 flat angles P-C4'-P energy: -75.086 tors. eta vs tors. theta energy: -123.263 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1622.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.440268 (E_RNA) where: Base-Base interactions energy: -1160.442 where: short stacking energy: -481.602 Base-Backbone interact. energy: -0.554 local terms energy: -492.444277 where: bonds (distance) C4'-P energy: -107.770 bonds (distance) P-C4' energy: -89.905 flat angles C4'-P-C4' energy: -110.269 flat angles P-C4'-P energy: -64.936 tors. eta vs tors. theta energy: -119.565 Dist. restrs. and SS energy: 31.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2388.099048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.099048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.780319 (E_RNA) where: Base-Base interactions energy: -1663.374 where: short stacking energy: -746.362 Base-Backbone interact. energy: -2.416 local terms energy: -726.991263 where: bonds (distance) C4'-P energy: -132.987 bonds (distance) P-C4' energy: -124.458 flat angles C4'-P-C4' energy: -142.052 flat angles P-C4'-P energy: -105.415 tors. eta vs tors. theta energy: -222.079 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2289.902164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.902164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.055943 (E_RNA) where: Base-Base interactions energy: -1593.832 where: short stacking energy: -705.152 Base-Backbone interact. energy: 1.352 local terms energy: -702.575797 where: bonds (distance) C4'-P energy: -104.782 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -148.681 flat angles P-C4'-P energy: -109.854 tors. eta vs tors. theta energy: -208.766 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: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2238.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.726034 (E_RNA) where: Base-Base interactions energy: -1583.538 where: short stacking energy: -681.422 Base-Backbone interact. energy: -2.706 local terms energy: -669.481884 where: bonds (distance) C4'-P energy: -128.106 bonds (distance) P-C4' energy: -107.934 flat angles C4'-P-C4' energy: -149.421 flat angles P-C4'-P energy: -82.663 tors. eta vs tors. theta energy: -201.358 Dist. restrs. and SS energy: 16.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -2132.230779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.230779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.974048 (E_RNA) where: Base-Base interactions energy: -1498.585 where: short stacking energy: -655.135 Base-Backbone interact. energy: -4.171 local terms energy: -637.218488 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -129.644 flat angles P-C4'-P energy: -84.056 tors. eta vs tors. theta energy: -186.017 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2040.024450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.024450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.809198 (E_RNA) where: Base-Base interactions energy: -1444.493 where: short stacking energy: -610.358 Base-Backbone interact. energy: 2.464 local terms energy: -606.779524 where: bonds (distance) C4'-P energy: -112.702 bonds (distance) P-C4' energy: -119.274 flat angles C4'-P-C4' energy: -134.319 flat angles P-C4'-P energy: -88.907 tors. eta vs tors. theta energy: -151.578 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1973.902089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.902089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.011330 (E_RNA) where: Base-Base interactions energy: -1376.998 where: short stacking energy: -582.233 Base-Backbone interact. energy: -1.406 local terms energy: -602.606889 where: bonds (distance) C4'-P energy: -112.342 bonds (distance) P-C4' energy: -99.367 flat angles C4'-P-C4' energy: -127.419 flat angles P-C4'-P energy: -94.862 tors. eta vs tors. theta energy: -168.617 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1930.683112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.860358 (E_RNA) where: Base-Base interactions energy: -1365.832 where: short stacking energy: -571.691 Base-Backbone interact. energy: -1.065 local terms energy: -568.963772 where: bonds (distance) C4'-P energy: -93.685 bonds (distance) P-C4' energy: -126.187 flat angles C4'-P-C4' energy: -114.991 flat angles P-C4'-P energy: -72.890 tors. eta vs tors. theta energy: -161.211 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1825.831776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.831776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.703336 (E_RNA) where: Base-Base interactions energy: -1254.199 where: short stacking energy: -539.868 Base-Backbone interact. energy: -1.714 local terms energy: -579.790443 where: bonds (distance) C4'-P energy: -110.033 bonds (distance) P-C4' energy: -96.482 flat angles C4'-P-C4' energy: -131.402 flat angles P-C4'-P energy: -78.977 tors. eta vs tors. theta energy: -162.896 Dist. restrs. and SS energy: 9.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1659.594595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.594595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.414280 (E_RNA) where: Base-Base interactions energy: -1154.572 where: short stacking energy: -486.168 Base-Backbone interact. energy: -1.167 local terms energy: -523.675219 where: bonds (distance) C4'-P energy: -100.400 bonds (distance) P-C4' energy: -101.221 flat angles C4'-P-C4' energy: -122.000 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -136.071 Dist. restrs. and SS energy: 19.820 (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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1620.240312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.240312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.422117 (E_RNA) where: Base-Base interactions energy: -1162.127 where: short stacking energy: -497.765 Base-Backbone interact. energy: -2.658 local terms energy: -469.637303 where: bonds (distance) C4'-P energy: -91.336 bonds (distance) P-C4' energy: -85.116 flat angles C4'-P-C4' energy: -116.958 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -130.208 Dist. restrs. and SS energy: 14.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2385.960429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.960429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.258979 (E_RNA) where: Base-Base interactions energy: -1666.381 where: short stacking energy: -711.063 Base-Backbone interact. energy: -3.651 local terms energy: -720.226718 where: bonds (distance) C4'-P energy: -125.497 bonds (distance) P-C4' energy: -129.675 flat angles C4'-P-C4' energy: -149.724 flat angles P-C4'-P energy: -94.901 tors. eta vs tors. theta energy: -220.429 Dist. restrs. and SS energy: 4.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2327.589222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.589222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.812151 (E_RNA) where: Base-Base interactions energy: -1609.486 where: short stacking energy: -701.847 Base-Backbone interact. energy: -1.209 local terms energy: -724.116810 where: bonds (distance) C4'-P energy: -133.674 bonds (distance) P-C4' energy: -128.159 flat angles C4'-P-C4' energy: -155.309 flat angles P-C4'-P energy: -90.556 tors. eta vs tors. theta energy: -216.419 Dist. restrs. and SS energy: 7.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2228.026560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.026560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.878518 (E_RNA) where: Base-Base interactions energy: -1561.677 where: short stacking energy: -659.583 Base-Backbone interact. energy: 0.377 local terms energy: -682.579197 where: bonds (distance) C4'-P energy: -119.999 bonds (distance) P-C4' energy: -126.849 flat angles C4'-P-C4' energy: -138.392 flat angles P-C4'-P energy: -92.547 tors. eta vs tors. theta energy: -204.792 Dist. restrs. and SS energy: 15.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2092.409279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.409279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.674211 (E_RNA) where: Base-Base interactions energy: -1451.314 where: short stacking energy: -633.265 Base-Backbone interact. energy: -2.738 local terms energy: -644.622188 where: bonds (distance) C4'-P energy: -126.780 bonds (distance) P-C4' energy: -129.466 flat angles C4'-P-C4' energy: -115.452 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -196.707 Dist. restrs. and SS energy: 6.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2061.112914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.112914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.444124 (E_RNA) where: Base-Base interactions energy: -1446.953 where: short stacking energy: -625.698 Base-Backbone interact. energy: -0.472 local terms energy: -623.018891 where: bonds (distance) C4'-P energy: -122.425 bonds (distance) P-C4' energy: -106.334 flat angles C4'-P-C4' energy: -126.218 flat angles P-C4'-P energy: -85.308 tors. eta vs tors. theta energy: -182.733 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1941.634808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.634808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.712759 (E_RNA) where: Base-Base interactions energy: -1376.744 where: short stacking energy: -589.436 Base-Backbone interact. energy: -0.932 local terms energy: -571.036948 where: bonds (distance) C4'-P energy: -88.734 bonds (distance) P-C4' energy: -114.039 flat angles C4'-P-C4' energy: -125.573 flat angles P-C4'-P energy: -76.918 tors. eta vs tors. theta energy: -165.773 Dist. restrs. and SS energy: 7.078 (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: 171 Temperature: 1.200000 Total energy: -1906.765148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.765148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.880338 (E_RNA) where: Base-Base interactions energy: -1340.319 where: short stacking energy: -562.735 Base-Backbone interact. energy: 4.095 local terms energy: -574.655709 where: bonds (distance) C4'-P energy: -107.019 bonds (distance) P-C4' energy: -102.782 flat angles C4'-P-C4' energy: -129.998 flat angles P-C4'-P energy: -69.586 tors. eta vs tors. theta energy: -165.271 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1820.786138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.786138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.370175 (E_RNA) where: Base-Base interactions energy: -1288.713 where: short stacking energy: -541.480 Base-Backbone interact. energy: 0.776 local terms energy: -546.433376 where: bonds (distance) C4'-P energy: -107.162 bonds (distance) P-C4' energy: -99.908 flat angles C4'-P-C4' energy: -113.686 flat angles P-C4'-P energy: -68.904 tors. eta vs tors. theta energy: -156.773 Dist. restrs. and SS energy: 13.584 (S_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: 171 Temperature: 1.300000 Total energy: -1653.647202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.647202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.536040 (E_RNA) where: Base-Base interactions energy: -1176.354 where: short stacking energy: -494.173 Base-Backbone interact. energy: 1.993 local terms energy: -492.174533 where: bonds (distance) C4'-P energy: -93.029 bonds (distance) P-C4' energy: -118.369 flat angles C4'-P-C4' energy: -102.630 flat angles P-C4'-P energy: -55.454 tors. eta vs tors. theta energy: -122.693 Dist. restrs. and SS energy: 12.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1567.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.370684 (E_RNA) where: Base-Base interactions energy: -1083.021 where: short stacking energy: -452.242 Base-Backbone interact. energy: -0.040 local terms energy: -506.308901 where: bonds (distance) C4'-P energy: -98.143 bonds (distance) P-C4' energy: -103.844 flat angles C4'-P-C4' energy: -116.789 flat angles P-C4'-P energy: -58.698 tors. eta vs tors. theta energy: -128.835 Dist. restrs. and SS energy: 22.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2346.733170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.733170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.014659 (E_RNA) where: Base-Base interactions energy: -1655.566 where: short stacking energy: -718.592 Base-Backbone interact. energy: -0.998 local terms energy: -696.450170 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -124.556 flat angles C4'-P-C4' energy: -148.500 flat angles P-C4'-P energy: -105.662 tors. eta vs tors. theta energy: -205.263 Dist. restrs. and SS energy: 6.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2288.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.553455 (E_RNA) where: Base-Base interactions energy: -1561.023 where: short stacking energy: -711.194 Base-Backbone interact. energy: -1.349 local terms energy: -731.181631 where: bonds (distance) C4'-P energy: -130.355 bonds (distance) P-C4' energy: -138.448 flat angles C4'-P-C4' energy: -146.246 flat angles P-C4'-P energy: -97.024 tors. eta vs tors. theta energy: -219.109 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2246.591952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.591952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.045564 (E_RNA) where: Base-Base interactions energy: -1575.678 where: short stacking energy: -690.540 Base-Backbone interact. energy: -2.142 local terms energy: -684.225390 where: bonds (distance) C4'-P energy: -115.075 bonds (distance) P-C4' energy: -125.688 flat angles C4'-P-C4' energy: -141.837 flat angles P-C4'-P energy: -78.937 tors. eta vs tors. theta energy: -222.689 Dist. restrs. and SS energy: 15.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2135.363894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.363894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.212970 (E_RNA) where: Base-Base interactions energy: -1489.026 where: short stacking energy: -629.589 Base-Backbone interact. energy: -4.063 local terms energy: -648.123827 where: bonds (distance) C4'-P energy: -110.441 bonds (distance) P-C4' energy: -123.870 flat angles C4'-P-C4' energy: -137.917 flat angles P-C4'-P energy: -82.644 tors. eta vs tors. theta energy: -193.252 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: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2049.185354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.185354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.394407 (E_RNA) where: Base-Base interactions energy: -1432.995 where: short stacking energy: -610.428 Base-Backbone interact. energy: -2.021 local terms energy: -620.378710 where: bonds (distance) C4'-P energy: -122.858 bonds (distance) P-C4' energy: -110.545 flat angles C4'-P-C4' energy: -131.675 flat angles P-C4'-P energy: -84.748 tors. eta vs tors. theta energy: -170.552 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1949.210750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.210750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.247856 (E_RNA) where: Base-Base interactions energy: -1357.397 where: short stacking energy: -588.179 Base-Backbone interact. energy: 0.160 local terms energy: -597.011585 where: bonds (distance) C4'-P energy: -103.468 bonds (distance) P-C4' energy: -111.823 flat angles C4'-P-C4' energy: -135.779 flat angles P-C4'-P energy: -80.120 tors. eta vs tors. theta energy: -165.822 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: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1920.406588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.406588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.362781 (E_RNA) where: Base-Base interactions energy: -1376.005 where: short stacking energy: -585.549 Base-Backbone interact. energy: 1.393 local terms energy: -549.751574 where: bonds (distance) C4'-P energy: -95.873 bonds (distance) P-C4' energy: -109.086 flat angles C4'-P-C4' energy: -115.523 flat angles P-C4'-P energy: -75.153 tors. eta vs tors. theta energy: -154.116 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1841.602163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.602163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.473706 (E_RNA) where: Base-Base interactions energy: -1275.246 where: short stacking energy: -568.426 Base-Backbone interact. energy: -1.279 local terms energy: -579.948263 where: bonds (distance) C4'-P energy: -99.585 bonds (distance) P-C4' energy: -119.650 flat angles C4'-P-C4' energy: -125.443 flat angles P-C4'-P energy: -70.055 tors. eta vs tors. theta energy: -165.215 Dist. restrs. and SS energy: 14.872 (S_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: 172 Temperature: 1.300000 Total energy: -1684.576878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.576878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.664127 (E_RNA) where: Base-Base interactions energy: -1194.775 where: short stacking energy: -494.141 Base-Backbone interact. energy: -0.870 local terms energy: -503.019135 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -103.271 flat angles C4'-P-C4' energy: -113.331 flat angles P-C4'-P energy: -61.734 tors. eta vs tors. theta energy: -135.233 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: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1539.890372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.890372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.574333 (E_RNA) where: Base-Base interactions energy: -1043.243 where: short stacking energy: -428.646 Base-Backbone interact. energy: -3.476 local terms energy: -511.856132 where: bonds (distance) C4'-P energy: -101.837 bonds (distance) P-C4' energy: -107.420 flat angles C4'-P-C4' energy: -112.462 flat angles P-C4'-P energy: -79.769 tors. eta vs tors. theta energy: -110.368 Dist. restrs. and SS energy: 18.684 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2369.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.766026 (E_RNA) where: Base-Base interactions energy: -1664.797 where: short stacking energy: -714.696 Base-Backbone interact. energy: -3.478 local terms energy: -706.490371 where: bonds (distance) C4'-P energy: -130.607 bonds (distance) P-C4' energy: -129.002 flat angles C4'-P-C4' energy: -147.613 flat angles P-C4'-P energy: -93.234 tors. eta vs tors. theta energy: -206.034 Dist. restrs. and SS energy: 5.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2287.033506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.033506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.853325 (E_RNA) where: Base-Base interactions energy: -1589.623 where: short stacking energy: -704.649 Base-Backbone interact. energy: -0.699 local terms energy: -702.531389 where: bonds (distance) C4'-P energy: -117.825 bonds (distance) P-C4' energy: -127.318 flat angles C4'-P-C4' energy: -140.074 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -212.901 Dist. restrs. and SS energy: 5.820 (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: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2220.654897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.654897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.558414 (E_RNA) where: Base-Base interactions energy: -1533.443 where: short stacking energy: -659.039 Base-Backbone interact. energy: -1.327 local terms energy: -700.788656 where: bonds (distance) C4'-P energy: -129.172 bonds (distance) P-C4' energy: -128.982 flat angles C4'-P-C4' energy: -136.656 flat angles P-C4'-P energy: -90.326 tors. eta vs tors. theta energy: -215.652 Dist. restrs. and SS energy: 14.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2151.290015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.290015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.591181 (E_RNA) where: Base-Base interactions energy: -1484.456 where: short stacking energy: -637.932 Base-Backbone interact. energy: 3.638 local terms energy: -674.772946 where: bonds (distance) C4'-P energy: -120.662 bonds (distance) P-C4' energy: -123.509 flat angles C4'-P-C4' energy: -143.241 flat angles P-C4'-P energy: -91.779 tors. eta vs tors. theta energy: -195.582 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2007.721097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.721097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.882176 (E_RNA) where: Base-Base interactions energy: -1418.369 where: short stacking energy: -610.396 Base-Backbone interact. energy: 1.608 local terms energy: -597.120246 where: bonds (distance) C4'-P energy: -111.052 bonds (distance) P-C4' energy: -122.287 flat angles C4'-P-C4' energy: -119.382 flat angles P-C4'-P energy: -76.789 tors. eta vs tors. theta energy: -167.610 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1968.271056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.271056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.057039 (E_RNA) where: Base-Base interactions energy: -1365.691 where: short stacking energy: -587.816 Base-Backbone interact. energy: -2.464 local terms energy: -603.901901 where: bonds (distance) C4'-P energy: -106.131 bonds (distance) P-C4' energy: -123.684 flat angles C4'-P-C4' energy: -131.070 flat angles P-C4'-P energy: -74.366 tors. eta vs tors. theta energy: -168.651 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1952.264073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.264073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.879286 (E_RNA) where: Base-Base interactions energy: -1368.577 where: short stacking energy: -580.383 Base-Backbone interact. energy: 2.526 local terms energy: -592.828120 where: bonds (distance) C4'-P energy: -97.793 bonds (distance) P-C4' energy: -109.541 flat angles C4'-P-C4' energy: -133.706 flat angles P-C4'-P energy: -77.758 tors. eta vs tors. theta energy: -174.030 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1844.029206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.029206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.914874 (E_RNA) where: Base-Base interactions energy: -1297.253 where: short stacking energy: -547.393 Base-Backbone interact. energy: 1.650 local terms energy: -561.312105 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -114.152 flat angles C4'-P-C4' energy: -124.486 flat angles P-C4'-P energy: -61.116 tors. eta vs tors. theta energy: -149.937 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: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1680.704971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.704971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.104423 (E_RNA) where: Base-Base interactions energy: -1183.131 where: short stacking energy: -471.936 Base-Backbone interact. energy: -0.057 local terms energy: -517.915835 where: bonds (distance) C4'-P energy: -101.315 bonds (distance) P-C4' energy: -94.695 flat angles C4'-P-C4' energy: -120.343 flat angles P-C4'-P energy: -63.748 tors. eta vs tors. theta energy: -137.815 Dist. restrs. and SS energy: 20.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1502.844754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.844754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.640893 (E_RNA) where: Base-Base interactions energy: -1063.814 where: short stacking energy: -425.777 Base-Backbone interact. energy: 1.843 local terms energy: -456.670235 where: bonds (distance) C4'-P energy: -90.702 bonds (distance) P-C4' energy: -80.142 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -61.179 tors. eta vs tors. theta energy: -106.115 Dist. restrs. and SS energy: 15.796 (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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2326.142468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.142468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.292288 (E_RNA) where: Base-Base interactions energy: -1611.422 where: short stacking energy: -702.379 Base-Backbone interact. energy: -0.218 local terms energy: -718.652325 where: bonds (distance) C4'-P energy: -119.414 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -151.833 flat angles P-C4'-P energy: -93.578 tors. eta vs tors. theta energy: -214.119 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2332.587582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.587582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.512113 (E_RNA) where: Base-Base interactions energy: -1629.351 where: short stacking energy: -710.459 Base-Backbone interact. energy: -0.607 local terms energy: -708.554226 where: bonds (distance) C4'-P energy: -122.668 bonds (distance) P-C4' energy: -127.216 flat angles C4'-P-C4' energy: -145.715 flat angles P-C4'-P energy: -99.416 tors. eta vs tors. theta energy: -213.540 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: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2171.087679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.087679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.818445 (E_RNA) where: Base-Base interactions energy: -1529.349 where: short stacking energy: -663.667 Base-Backbone interact. energy: -2.172 local terms energy: -650.297903 where: bonds (distance) C4'-P energy: -118.611 bonds (distance) P-C4' energy: -121.182 flat angles C4'-P-C4' energy: -131.749 flat angles P-C4'-P energy: -84.265 tors. eta vs tors. theta energy: -194.490 Dist. restrs. and SS energy: 10.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2165.505392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.505392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.471680 (E_RNA) where: Base-Base interactions energy: -1507.593 where: short stacking energy: -668.878 Base-Backbone interact. energy: -1.164 local terms energy: -669.714145 where: bonds (distance) C4'-P energy: -96.714 bonds (distance) P-C4' energy: -132.341 flat angles C4'-P-C4' energy: -144.814 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -203.418 Dist. restrs. and SS energy: 12.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2019.516142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.032146 (E_RNA) where: Base-Base interactions energy: -1384.392 where: short stacking energy: -592.284 Base-Backbone interact. energy: -1.973 local terms energy: -635.667042 where: bonds (distance) C4'-P energy: -108.356 bonds (distance) P-C4' energy: -122.728 flat angles C4'-P-C4' energy: -137.692 flat angles P-C4'-P energy: -88.406 tors. eta vs tors. theta energy: -178.486 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2019.730131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.730131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.054315 (E_RNA) where: Base-Base interactions energy: -1420.217 where: short stacking energy: -609.094 Base-Backbone interact. energy: -1.525 local terms energy: -604.311917 where: bonds (distance) C4'-P energy: -110.623 bonds (distance) P-C4' energy: -108.304 flat angles C4'-P-C4' energy: -125.391 flat angles P-C4'-P energy: -88.543 tors. eta vs tors. theta energy: -171.451 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1954.811084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.811084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.036414 (E_RNA) where: Base-Base interactions energy: -1342.465 where: short stacking energy: -587.735 Base-Backbone interact. energy: -0.752 local terms energy: -617.819472 where: bonds (distance) C4'-P energy: -102.231 bonds (distance) P-C4' energy: -116.807 flat angles C4'-P-C4' energy: -123.853 flat angles P-C4'-P energy: -99.863 tors. eta vs tors. theta energy: -175.065 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1826.097799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.097799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.441627 (E_RNA) where: Base-Base interactions energy: -1271.102 where: short stacking energy: -524.983 Base-Backbone interact. energy: -1.775 local terms energy: -563.564578 where: bonds (distance) C4'-P energy: -111.793 bonds (distance) P-C4' energy: -107.399 flat angles C4'-P-C4' energy: -118.795 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -149.958 Dist. restrs. and SS energy: 10.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1678.487252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.487252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.287123 (E_RNA) where: Base-Base interactions energy: -1169.334 where: short stacking energy: -476.251 Base-Backbone interact. energy: -2.559 local terms energy: -526.394378 where: bonds (distance) C4'-P energy: -95.270 bonds (distance) P-C4' energy: -123.117 flat angles C4'-P-C4' energy: -112.141 flat angles P-C4'-P energy: -71.272 tors. eta vs tors. theta energy: -124.594 Dist. restrs. and SS energy: 19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1488.507535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.507535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.061158 (E_RNA) where: Base-Base interactions energy: -1068.479 where: short stacking energy: -428.724 Base-Backbone interact. energy: 0.280 local terms energy: -448.862139 where: bonds (distance) C4'-P energy: -96.369 bonds (distance) P-C4' energy: -80.924 flat angles C4'-P-C4' energy: -115.581 flat angles P-C4'-P energy: -60.371 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: 28.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2338.637718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.637718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.604319 (E_RNA) where: Base-Base interactions energy: -1615.927 where: short stacking energy: -725.747 Base-Backbone interact. energy: 0.269 local terms energy: -729.945864 where: bonds (distance) C4'-P energy: -125.675 bonds (distance) P-C4' energy: -137.604 flat angles C4'-P-C4' energy: -156.826 flat angles P-C4'-P energy: -95.759 tors. eta vs tors. theta energy: -214.082 Dist. restrs. and SS energy: 6.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2309.957688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.957688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.842886 (E_RNA) where: Base-Base interactions energy: -1619.640 where: short stacking energy: -704.224 Base-Backbone interact. energy: 1.095 local terms energy: -700.297391 where: bonds (distance) C4'-P energy: -123.991 bonds (distance) P-C4' energy: -129.974 flat angles C4'-P-C4' energy: -143.880 flat angles P-C4'-P energy: -82.243 tors. eta vs tors. theta energy: -220.210 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2191.100531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.100531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.538694 (E_RNA) where: Base-Base interactions energy: -1542.844 where: short stacking energy: -657.194 Base-Backbone interact. energy: -2.892 local terms energy: -652.802585 where: bonds (distance) C4'-P energy: -104.940 bonds (distance) P-C4' energy: -121.361 flat angles C4'-P-C4' energy: -140.221 flat angles P-C4'-P energy: -91.257 tors. eta vs tors. theta energy: -195.023 Dist. restrs. and SS energy: 7.438 (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: 175 Temperature: 1.050000 Total energy: -2153.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.096903 (E_RNA) where: Base-Base interactions energy: -1515.917 where: short stacking energy: -637.543 Base-Backbone interact. energy: -3.778 local terms energy: -649.402223 where: bonds (distance) C4'-P energy: -109.931 bonds (distance) P-C4' energy: -115.466 flat angles C4'-P-C4' energy: -135.363 flat angles P-C4'-P energy: -82.947 tors. eta vs tors. theta energy: -205.695 Dist. restrs. and SS energy: 15.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1980.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.893010 (E_RNA) where: Base-Base interactions energy: -1376.284 where: short stacking energy: -581.434 Base-Backbone interact. energy: -0.346 local terms energy: -609.263074 where: bonds (distance) C4'-P energy: -118.258 bonds (distance) P-C4' energy: -113.511 flat angles C4'-P-C4' energy: -128.088 flat angles P-C4'-P energy: -87.873 tors. eta vs tors. theta energy: -161.533 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1993.518929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.518929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.839958 (E_RNA) where: Base-Base interactions energy: -1392.878 where: short stacking energy: -601.450 Base-Backbone interact. energy: -1.501 local terms energy: -607.460326 where: bonds (distance) C4'-P energy: -111.098 bonds (distance) P-C4' energy: -109.853 flat angles C4'-P-C4' energy: -136.170 flat angles P-C4'-P energy: -87.273 tors. eta vs tors. theta energy: -163.066 Dist. restrs. and SS energy: 8.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1962.438969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.438969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.288362 (E_RNA) where: Base-Base interactions energy: -1394.998 where: short stacking energy: -600.548 Base-Backbone interact. energy: -1.419 local terms energy: -572.871199 where: bonds (distance) C4'-P energy: -104.414 bonds (distance) P-C4' energy: -97.856 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -68.746 tors. eta vs tors. theta energy: -175.981 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: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1808.543027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.543027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.037307 (E_RNA) where: Base-Base interactions energy: -1302.005 where: short stacking energy: -555.112 Base-Backbone interact. energy: 1.631 local terms energy: -515.663795 where: bonds (distance) C4'-P energy: -87.998 bonds (distance) P-C4' energy: -106.512 flat angles C4'-P-C4' energy: -112.629 flat angles P-C4'-P energy: -61.983 tors. eta vs tors. theta energy: -146.542 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1669.208707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.208707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.327773 (E_RNA) where: Base-Base interactions energy: -1177.035 where: short stacking energy: -464.236 Base-Backbone interact. energy: 4.248 local terms energy: -513.540589 where: bonds (distance) C4'-P energy: -105.874 bonds (distance) P-C4' energy: -109.935 flat angles C4'-P-C4' energy: -118.351 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -108.217 Dist. restrs. and SS energy: 17.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1489.780719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.780719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.396449 (E_RNA) where: Base-Base interactions energy: -1042.332 where: short stacking energy: -435.343 Base-Backbone interact. energy: -1.002 local terms energy: -482.062448 where: bonds (distance) C4'-P energy: -99.080 bonds (distance) P-C4' energy: -91.410 flat angles C4'-P-C4' energy: -110.227 flat angles P-C4'-P energy: -69.445 tors. eta vs tors. theta energy: -111.901 Dist. restrs. and SS energy: 35.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2352.141401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.141401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.127231 (E_RNA) where: Base-Base interactions energy: -1654.516 where: short stacking energy: -737.858 Base-Backbone interact. energy: -0.856 local terms energy: -706.754839 where: bonds (distance) C4'-P energy: -116.001 bonds (distance) P-C4' energy: -127.502 flat angles C4'-P-C4' energy: -145.334 flat angles P-C4'-P energy: -94.412 tors. eta vs tors. theta energy: -223.507 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: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2313.396467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.396467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.297732 (E_RNA) where: Base-Base interactions energy: -1632.700 where: short stacking energy: -698.560 Base-Backbone interact. energy: -4.006 local terms energy: -680.591367 where: bonds (distance) C4'-P energy: -102.568 bonds (distance) P-C4' energy: -118.420 flat angles C4'-P-C4' energy: -147.544 flat angles P-C4'-P energy: -104.237 tors. eta vs tors. theta energy: -207.822 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2194.615227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.615227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.610130 (E_RNA) where: Base-Base interactions energy: -1534.689 where: short stacking energy: -671.043 Base-Backbone interact. energy: 1.399 local terms energy: -666.321018 where: bonds (distance) C4'-P energy: -113.562 bonds (distance) P-C4' energy: -117.838 flat angles C4'-P-C4' energy: -139.711 flat angles P-C4'-P energy: -91.827 tors. eta vs tors. theta energy: -203.383 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2115.801047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.801047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.752326 (E_RNA) where: Base-Base interactions energy: -1465.925 where: short stacking energy: -623.910 Base-Backbone interact. energy: -3.554 local terms energy: -662.273898 where: bonds (distance) C4'-P energy: -111.537 bonds (distance) P-C4' energy: -125.039 flat angles C4'-P-C4' energy: -141.718 flat angles P-C4'-P energy: -94.666 tors. eta vs tors. theta energy: -189.315 Dist. restrs. and SS energy: 15.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1992.374816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.374816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.985997 (E_RNA) where: Base-Base interactions energy: -1376.676 where: short stacking energy: -614.849 Base-Backbone interact. energy: -1.938 local terms energy: -618.372606 where: bonds (distance) C4'-P energy: -111.393 bonds (distance) P-C4' energy: -120.251 flat angles C4'-P-C4' energy: -125.491 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -184.383 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1925.358221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.358221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.671555 (E_RNA) where: Base-Base interactions energy: -1345.470 where: short stacking energy: -581.788 Base-Backbone interact. energy: -2.081 local terms energy: -584.120354 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -100.389 flat angles C4'-P-C4' energy: -124.508 flat angles P-C4'-P energy: -73.653 tors. eta vs tors. theta energy: -169.269 Dist. restrs. and SS energy: 6.313 (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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1942.547077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.547077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.421690 (E_RNA) where: Base-Base interactions energy: -1355.286 where: short stacking energy: -573.165 Base-Backbone interact. energy: -3.616 local terms energy: -592.519711 where: bonds (distance) C4'-P energy: -108.817 bonds (distance) P-C4' energy: -115.114 flat angles C4'-P-C4' energy: -121.776 flat angles P-C4'-P energy: -81.657 tors. eta vs tors. theta energy: -165.156 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1836.735430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.735430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.645832 (E_RNA) where: Base-Base interactions energy: -1292.976 where: short stacking energy: -558.446 Base-Backbone interact. energy: -1.745 local terms energy: -549.924972 where: bonds (distance) C4'-P energy: -105.610 bonds (distance) P-C4' energy: -90.272 flat angles C4'-P-C4' energy: -125.189 flat angles P-C4'-P energy: -64.847 tors. eta vs tors. theta energy: -164.006 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1679.379125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.379125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.627403 (E_RNA) where: Base-Base interactions energy: -1180.612 where: short stacking energy: -474.737 Base-Backbone interact. energy: 1.024 local terms energy: -509.039625 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -88.170 flat angles C4'-P-C4' energy: -115.289 flat angles P-C4'-P energy: -64.176 tors. eta vs tors. theta energy: -127.402 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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1558.385730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.385730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.943423 (E_RNA) where: Base-Base interactions energy: -1096.984 where: short stacking energy: -457.148 Base-Backbone interact. energy: -0.957 local terms energy: -484.002764 where: bonds (distance) C4'-P energy: -99.712 bonds (distance) P-C4' energy: -97.492 flat angles C4'-P-C4' energy: -110.405 flat angles P-C4'-P energy: -63.526 tors. eta vs tors. theta energy: -112.867 Dist. restrs. and SS energy: 23.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2332.441453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.441453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.525587 (E_RNA) where: Base-Base interactions energy: -1614.964 where: short stacking energy: -744.302 Base-Backbone interact. energy: 0.514 local terms energy: -726.075477 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -118.660 flat angles C4'-P-C4' energy: -155.781 flat angles P-C4'-P energy: -99.984 tors. eta vs tors. theta energy: -224.860 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2322.458504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.458504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.145787 (E_RNA) where: Base-Base interactions energy: -1643.021 where: short stacking energy: -713.425 Base-Backbone interact. energy: -0.965 local terms energy: -685.160025 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -112.871 flat angles C4'-P-C4' energy: -151.646 flat angles P-C4'-P energy: -74.437 tors. eta vs tors. theta energy: -217.569 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2210.925712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.925712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.121222 (E_RNA) where: Base-Base interactions energy: -1543.335 where: short stacking energy: -693.840 Base-Backbone interact. energy: -1.140 local terms energy: -671.646292 where: bonds (distance) C4'-P energy: -124.600 bonds (distance) P-C4' energy: -116.041 flat angles C4'-P-C4' energy: -135.726 flat angles P-C4'-P energy: -92.690 tors. eta vs tors. theta energy: -202.589 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2178.964557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.964557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.454399 (E_RNA) where: Base-Base interactions energy: -1528.526 where: short stacking energy: -650.867 Base-Backbone interact. energy: 0.011 local terms energy: -665.939275 where: bonds (distance) C4'-P energy: -119.129 bonds (distance) P-C4' energy: -117.105 flat angles C4'-P-C4' energy: -141.624 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -203.768 Dist. restrs. and SS energy: 15.490 (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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1986.665699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.665699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.623896 (E_RNA) where: Base-Base interactions energy: -1373.384 where: short stacking energy: -588.485 Base-Backbone interact. energy: -0.805 local terms energy: -620.435304 where: bonds (distance) C4'-P energy: -117.696 bonds (distance) P-C4' energy: -120.296 flat angles C4'-P-C4' energy: -134.892 flat angles P-C4'-P energy: -86.595 tors. eta vs tors. theta energy: -160.957 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: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2038.979165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.979165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.442102 (E_RNA) where: Base-Base interactions energy: -1448.599 where: short stacking energy: -600.369 Base-Backbone interact. energy: 6.100 local terms energy: -606.942928 where: bonds (distance) C4'-P energy: -111.546 bonds (distance) P-C4' energy: -112.371 flat angles C4'-P-C4' energy: -122.282 flat angles P-C4'-P energy: -79.895 tors. eta vs tors. theta energy: -180.850 Dist. restrs. and SS energy: 10.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1893.141441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.141441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.633704 (E_RNA) where: Base-Base interactions energy: -1325.353 where: short stacking energy: -549.816 Base-Backbone interact. energy: 5.783 local terms energy: -583.063318 where: bonds (distance) C4'-P energy: -102.884 bonds (distance) P-C4' energy: -122.557 flat angles C4'-P-C4' energy: -130.961 flat angles P-C4'-P energy: -79.788 tors. eta vs tors. theta energy: -146.873 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: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1826.409281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.409281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.859763 (E_RNA) where: Base-Base interactions energy: -1272.187 where: short stacking energy: -562.235 Base-Backbone interact. energy: -0.725 local terms energy: -566.948550 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -107.780 flat angles C4'-P-C4' energy: -125.803 flat angles P-C4'-P energy: -72.975 tors. eta vs tors. theta energy: -162.268 Dist. restrs. and SS energy: 13.450 (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: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1737.869939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.869939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.408744 (E_RNA) where: Base-Base interactions energy: -1206.601 where: short stacking energy: -486.623 Base-Backbone interact. energy: -1.781 local terms energy: -542.026356 where: bonds (distance) C4'-P energy: -115.375 bonds (distance) P-C4' energy: -107.555 flat angles C4'-P-C4' energy: -113.034 flat angles P-C4'-P energy: -73.434 tors. eta vs tors. theta energy: -132.627 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1567.763925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.763925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.537183 (E_RNA) where: Base-Base interactions energy: -1126.569 where: short stacking energy: -463.595 Base-Backbone interact. energy: -1.951 local terms energy: -464.017139 where: bonds (distance) C4'-P energy: -88.622 bonds (distance) P-C4' energy: -99.699 flat angles C4'-P-C4' energy: -95.600 flat angles P-C4'-P energy: -54.896 tors. eta vs tors. theta energy: -125.200 Dist. restrs. and SS energy: 24.773 (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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2370.840658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.840658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.814853 (E_RNA) where: Base-Base interactions energy: -1651.404 where: short stacking energy: -729.985 Base-Backbone interact. energy: 0.107 local terms energy: -725.517064 where: bonds (distance) C4'-P energy: -133.463 bonds (distance) P-C4' energy: -134.190 flat angles C4'-P-C4' energy: -137.687 flat angles P-C4'-P energy: -102.829 tors. eta vs tors. theta energy: -217.348 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2295.193832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.193832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.084458 (E_RNA) where: Base-Base interactions energy: -1601.270 where: short stacking energy: -705.391 Base-Backbone interact. energy: 1.911 local terms energy: -702.725815 where: bonds (distance) C4'-P energy: -128.270 bonds (distance) P-C4' energy: -119.974 flat angles C4'-P-C4' energy: -146.145 flat angles P-C4'-P energy: -94.123 tors. eta vs tors. theta energy: -214.215 Dist. restrs. and SS energy: 6.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2225.888457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.888457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.109987 (E_RNA) where: Base-Base interactions energy: -1546.296 where: short stacking energy: -689.926 Base-Backbone interact. energy: -3.039 local terms energy: -681.774832 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -113.605 flat angles C4'-P-C4' energy: -151.236 flat angles P-C4'-P energy: -101.763 tors. eta vs tors. theta energy: -206.857 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: 178 Temperature: 1.050000 Total energy: -2157.897704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.897704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.175530 (E_RNA) where: Base-Base interactions energy: -1510.520 where: short stacking energy: -670.083 Base-Backbone interact. energy: -1.773 local terms energy: -659.882037 where: bonds (distance) C4'-P energy: -106.449 bonds (distance) P-C4' energy: -126.639 flat angles C4'-P-C4' energy: -136.004 flat angles P-C4'-P energy: -91.616 tors. eta vs tors. theta energy: -199.174 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2052.630464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.630464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.461133 (E_RNA) where: Base-Base interactions energy: -1412.905 where: short stacking energy: -624.813 Base-Backbone interact. energy: -2.965 local terms energy: -642.591571 where: bonds (distance) C4'-P energy: -114.915 bonds (distance) P-C4' energy: -117.327 flat angles C4'-P-C4' energy: -135.732 flat angles P-C4'-P energy: -88.512 tors. eta vs tors. theta energy: -186.106 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: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1920.049446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.049446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.788015 (E_RNA) where: Base-Base interactions energy: -1343.242 where: short stacking energy: -564.844 Base-Backbone interact. energy: 1.658 local terms energy: -584.203718 where: bonds (distance) C4'-P energy: -101.575 bonds (distance) P-C4' energy: -100.181 flat angles C4'-P-C4' energy: -128.470 flat angles P-C4'-P energy: -90.980 tors. eta vs tors. theta energy: -162.998 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1854.726642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.726642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.720041 (E_RNA) where: Base-Base interactions energy: -1303.207 where: short stacking energy: -560.981 Base-Backbone interact. energy: -0.414 local terms energy: -555.099337 where: bonds (distance) C4'-P energy: -91.919 bonds (distance) P-C4' energy: -100.338 flat angles C4'-P-C4' energy: -127.228 flat angles P-C4'-P energy: -75.655 tors. eta vs tors. theta energy: -159.960 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1812.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.882263 (E_RNA) where: Base-Base interactions energy: -1254.441 where: short stacking energy: -518.830 Base-Backbone interact. energy: 0.283 local terms energy: -567.724468 where: bonds (distance) C4'-P energy: -107.118 bonds (distance) P-C4' energy: -118.818 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -78.240 tors. eta vs tors. theta energy: -146.722 Dist. restrs. and SS energy: 8.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1668.254070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.254070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.357182 (E_RNA) where: Base-Base interactions energy: -1169.721 where: short stacking energy: -491.666 Base-Backbone interact. energy: 3.348 local terms energy: -514.984281 where: bonds (distance) C4'-P energy: -98.948 bonds (distance) P-C4' energy: -95.116 flat angles C4'-P-C4' energy: -117.795 flat angles P-C4'-P energy: -77.546 tors. eta vs tors. theta energy: -125.579 Dist. restrs. and SS energy: 13.103 (S_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: 178 Temperature: 1.350000 Total energy: -1546.386695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.386695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.893229 (E_RNA) where: Base-Base interactions energy: -1083.073 where: short stacking energy: -407.569 Base-Backbone interact. energy: -1.529 local terms energy: -481.290595 where: bonds (distance) C4'-P energy: -99.409 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -96.371 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -109.517 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2380.728632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.728632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.366969 (E_RNA) where: Base-Base interactions energy: -1657.913 where: short stacking energy: -719.129 Base-Backbone interact. energy: 1.533 local terms energy: -731.986430 where: bonds (distance) C4'-P energy: -133.791 bonds (distance) P-C4' energy: -134.726 flat angles C4'-P-C4' energy: -151.147 flat angles P-C4'-P energy: -99.346 tors. eta vs tors. theta energy: -212.976 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2298.244969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.244969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.940445 (E_RNA) where: Base-Base interactions energy: -1591.365 where: short stacking energy: -699.764 Base-Backbone interact. energy: -2.336 local terms energy: -710.239760 where: bonds (distance) C4'-P energy: -136.003 bonds (distance) P-C4' energy: -129.772 flat angles C4'-P-C4' energy: -149.334 flat angles P-C4'-P energy: -93.989 tors. eta vs tors. theta energy: -201.141 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2203.496202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.496202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.020890 (E_RNA) where: Base-Base interactions energy: -1520.430 where: short stacking energy: -668.229 Base-Backbone interact. energy: -1.323 local terms energy: -690.267710 where: bonds (distance) C4'-P energy: -97.799 bonds (distance) P-C4' energy: -136.789 flat angles C4'-P-C4' energy: -141.004 flat angles P-C4'-P energy: -103.658 tors. eta vs tors. theta energy: -211.017 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: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2142.261658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.261658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.240252 (E_RNA) where: Base-Base interactions energy: -1500.999 where: short stacking energy: -628.874 Base-Backbone interact. energy: -0.787 local terms energy: -656.454403 where: bonds (distance) C4'-P energy: -100.205 bonds (distance) P-C4' energy: -119.554 flat angles C4'-P-C4' energy: -143.070 flat angles P-C4'-P energy: -102.240 tors. eta vs tors. theta energy: -191.387 Dist. restrs. and SS energy: 15.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2050.496399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.496399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.327972 (E_RNA) where: Base-Base interactions energy: -1417.838 where: short stacking energy: -627.287 Base-Backbone interact. energy: -2.514 local terms energy: -639.976209 where: bonds (distance) C4'-P energy: -109.285 bonds (distance) P-C4' energy: -109.111 flat angles C4'-P-C4' energy: -137.794 flat angles P-C4'-P energy: -96.313 tors. eta vs tors. theta energy: -187.473 Dist. restrs. and SS energy: 9.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1928.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.473702 (E_RNA) where: Base-Base interactions energy: -1339.600 where: short stacking energy: -555.934 Base-Backbone interact. energy: -1.397 local terms energy: -595.476613 where: bonds (distance) C4'-P energy: -113.816 bonds (distance) P-C4' energy: -114.774 flat angles C4'-P-C4' energy: -128.480 flat angles P-C4'-P energy: -73.162 tors. eta vs tors. theta energy: -165.245 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1924.994468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.994468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.933886 (E_RNA) where: Base-Base interactions energy: -1321.682 where: short stacking energy: -575.595 Base-Backbone interact. energy: -1.755 local terms energy: -608.497321 where: bonds (distance) C4'-P energy: -108.616 bonds (distance) P-C4' energy: -133.477 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -71.466 tors. eta vs tors. theta energy: -168.627 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: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1775.287653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.287653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.992454 (E_RNA) where: Base-Base interactions energy: -1209.615 where: short stacking energy: -514.225 Base-Backbone interact. energy: 0.481 local terms energy: -572.857820 where: bonds (distance) C4'-P energy: -120.680 bonds (distance) P-C4' energy: -121.295 flat angles C4'-P-C4' energy: -124.610 flat angles P-C4'-P energy: -72.763 tors. eta vs tors. theta energy: -133.510 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1718.222963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.222963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.198480 (E_RNA) where: Base-Base interactions energy: -1214.533 where: short stacking energy: -497.325 Base-Backbone interact. energy: 1.749 local terms energy: -514.414966 where: bonds (distance) C4'-P energy: -89.061 bonds (distance) P-C4' energy: -106.738 flat angles C4'-P-C4' energy: -113.421 flat angles P-C4'-P energy: -59.177 tors. eta vs tors. theta energy: -146.017 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1551.891940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.891940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.413072 (E_RNA) where: Base-Base interactions energy: -1106.411 where: short stacking energy: -452.373 Base-Backbone interact. energy: -0.829 local terms energy: -463.172514 where: bonds (distance) C4'-P energy: -89.166 bonds (distance) P-C4' energy: -100.715 flat angles C4'-P-C4' energy: -98.988 flat angles P-C4'-P energy: -63.784 tors. eta vs tors. theta energy: -110.520 Dist. restrs. and SS energy: 18.521 (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: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2374.916862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.916862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.469519 (E_RNA) where: Base-Base interactions energy: -1662.309 where: short stacking energy: -726.197 Base-Backbone interact. energy: 0.199 local terms energy: -721.359421 where: bonds (distance) C4'-P energy: -122.369 bonds (distance) P-C4' energy: -133.146 flat angles C4'-P-C4' energy: -148.895 flat angles P-C4'-P energy: -97.831 tors. eta vs tors. theta energy: -219.118 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2309.539906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.539906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.742938 (E_RNA) where: Base-Base interactions energy: -1595.515 where: short stacking energy: -712.288 Base-Backbone interact. energy: -2.426 local terms energy: -718.801911 where: bonds (distance) C4'-P energy: -118.500 bonds (distance) P-C4' energy: -137.232 flat angles C4'-P-C4' energy: -144.714 flat angles P-C4'-P energy: -107.659 tors. eta vs tors. theta energy: -210.697 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2208.018380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.018380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.149320 (E_RNA) where: Base-Base interactions energy: -1532.802 where: short stacking energy: -673.905 Base-Backbone interact. energy: -0.379 local terms energy: -682.968344 where: bonds (distance) C4'-P energy: -127.705 bonds (distance) P-C4' energy: -120.173 flat angles C4'-P-C4' energy: -131.599 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -211.640 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2182.267557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.267557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.453348 (E_RNA) where: Base-Base interactions energy: -1503.862 where: short stacking energy: -657.278 Base-Backbone interact. energy: -1.337 local terms energy: -691.253951 where: bonds (distance) C4'-P energy: -132.594 bonds (distance) P-C4' energy: -126.009 flat angles C4'-P-C4' energy: -141.570 flat angles P-C4'-P energy: -86.489 tors. eta vs tors. theta energy: -204.592 Dist. restrs. and SS energy: 14.186 (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: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2055.270078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.270078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.649752 (E_RNA) where: Base-Base interactions energy: -1413.512 where: short stacking energy: -602.476 Base-Backbone interact. energy: -1.944 local terms energy: -647.193439 where: bonds (distance) C4'-P energy: -108.268 bonds (distance) P-C4' energy: -112.873 flat angles C4'-P-C4' energy: -140.756 flat angles P-C4'-P energy: -92.516 tors. eta vs tors. theta energy: -192.781 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1944.793236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.793236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.587750 (E_RNA) where: Base-Base interactions energy: -1378.423 where: short stacking energy: -618.429 Base-Backbone interact. energy: -1.272 local terms energy: -573.892595 where: bonds (distance) C4'-P energy: -84.842 bonds (distance) P-C4' energy: -117.092 flat angles C4'-P-C4' energy: -123.133 flat angles P-C4'-P energy: -86.702 tors. eta vs tors. theta energy: -162.124 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: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1892.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.397160 (E_RNA) where: Base-Base interactions energy: -1364.260 where: short stacking energy: -540.955 Base-Backbone interact. energy: 3.996 local terms energy: -541.133565 where: bonds (distance) C4'-P energy: -108.720 bonds (distance) P-C4' energy: -101.288 flat angles C4'-P-C4' energy: -114.819 flat angles P-C4'-P energy: -56.873 tors. eta vs tors. theta energy: -159.434 Dist. restrs. and SS energy: 9.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1789.136103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.136103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.458686 (E_RNA) where: Base-Base interactions energy: -1253.250 where: short stacking energy: -541.426 Base-Backbone interact. energy: -2.631 local terms energy: -546.577645 where: bonds (distance) C4'-P energy: -97.958 bonds (distance) P-C4' energy: -113.085 flat angles C4'-P-C4' energy: -115.541 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -149.745 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: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1662.256921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.256921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.670204 (E_RNA) where: Base-Base interactions energy: -1128.835 where: short stacking energy: -479.479 Base-Backbone interact. energy: -0.647 local terms energy: -547.188378 where: bonds (distance) C4'-P energy: -107.215 bonds (distance) P-C4' energy: -127.104 flat angles C4'-P-C4' energy: -120.212 flat angles P-C4'-P energy: -64.266 tors. eta vs tors. theta energy: -128.391 Dist. restrs. and SS energy: 14.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1569.821725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.821725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.943094 (E_RNA) where: Base-Base interactions energy: -1108.330 where: short stacking energy: -449.741 Base-Backbone interact. energy: 1.679 local terms energy: -489.291816 where: bonds (distance) C4'-P energy: -103.642 bonds (distance) P-C4' energy: -108.751 flat angles C4'-P-C4' energy: -103.523 flat angles P-C4'-P energy: -56.816 tors. eta vs tors. theta energy: -116.561 Dist. restrs. and SS energy: 26.121 (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: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2412.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.476409 (E_RNA) where: Base-Base interactions energy: -1683.753 where: short stacking energy: -740.282 Base-Backbone interact. energy: -0.215 local terms energy: -732.508864 where: bonds (distance) C4'-P energy: -129.381 bonds (distance) P-C4' energy: -122.670 flat angles C4'-P-C4' energy: -156.011 flat angles P-C4'-P energy: -96.112 tors. eta vs tors. theta energy: -228.335 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2290.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.637291 (E_RNA) where: Base-Base interactions energy: -1589.597 where: short stacking energy: -696.557 Base-Backbone interact. energy: -0.928 local terms energy: -704.112843 where: bonds (distance) C4'-P energy: -128.304 bonds (distance) P-C4' energy: -130.385 flat angles C4'-P-C4' energy: -145.051 flat angles P-C4'-P energy: -93.406 tors. eta vs tors. theta energy: -206.966 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2174.631779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.631779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.258917 (E_RNA) where: Base-Base interactions energy: -1489.341 where: short stacking energy: -671.833 Base-Backbone interact. energy: -2.650 local terms energy: -690.268456 where: bonds (distance) C4'-P energy: -124.156 bonds (distance) P-C4' energy: -127.113 flat angles C4'-P-C4' energy: -143.096 flat angles P-C4'-P energy: -94.746 tors. eta vs tors. theta energy: -201.157 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2145.348489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.348489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.470893 (E_RNA) where: Base-Base interactions energy: -1508.929 where: short stacking energy: -643.172 Base-Backbone interact. energy: -1.338 local terms energy: -646.203585 where: bonds (distance) C4'-P energy: -108.917 bonds (distance) P-C4' energy: -116.830 flat angles C4'-P-C4' energy: -132.612 flat angles P-C4'-P energy: -88.151 tors. eta vs tors. theta energy: -199.694 Dist. restrs. and SS energy: 11.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2070.075783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.075783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.435511 (E_RNA) where: Base-Base interactions energy: -1443.712 where: short stacking energy: -626.798 Base-Backbone interact. energy: 0.124 local terms energy: -632.847640 where: bonds (distance) C4'-P energy: -105.888 bonds (distance) P-C4' energy: -110.318 flat angles C4'-P-C4' energy: -150.551 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -174.809 Dist. restrs. and SS energy: 6.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2004.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.610238 (E_RNA) where: Base-Base interactions energy: -1407.036 where: short stacking energy: -609.985 Base-Backbone interact. energy: 1.396 local terms energy: -606.970949 where: bonds (distance) C4'-P energy: -106.134 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -140.936 flat angles P-C4'-P energy: -76.891 tors. eta vs tors. theta energy: -169.982 Dist. restrs. and SS energy: 8.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1844.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.925117 (E_RNA) where: Base-Base interactions energy: -1318.489 where: short stacking energy: -546.631 Base-Backbone interact. energy: 4.445 local terms energy: -542.880922 where: bonds (distance) C4'-P energy: -94.988 bonds (distance) P-C4' energy: -98.236 flat angles C4'-P-C4' energy: -125.217 flat angles P-C4'-P energy: -67.195 tors. eta vs tors. theta energy: -157.244 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1762.889505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.889505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.999450 (E_RNA) where: Base-Base interactions energy: -1216.251 where: short stacking energy: -519.616 Base-Backbone interact. energy: -0.438 local terms energy: -560.310836 where: bonds (distance) C4'-P energy: -113.632 bonds (distance) P-C4' energy: -111.581 flat angles C4'-P-C4' energy: -113.582 flat angles P-C4'-P energy: -80.619 tors. eta vs tors. theta energy: -140.896 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: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1691.567723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.567723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.943608 (E_RNA) where: Base-Base interactions energy: -1175.088 where: short stacking energy: -484.281 Base-Backbone interact. energy: -1.917 local terms energy: -531.939355 where: bonds (distance) C4'-P energy: -85.647 bonds (distance) P-C4' energy: -111.552 flat angles C4'-P-C4' energy: -113.958 flat angles P-C4'-P energy: -82.800 tors. eta vs tors. theta energy: -137.982 Dist. restrs. and SS energy: 17.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1603.573577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.573577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.538584 (E_RNA) where: Base-Base interactions energy: -1132.060 where: short stacking energy: -469.117 Base-Backbone interact. energy: -2.415 local terms energy: -494.063365 where: bonds (distance) C4'-P energy: -90.908 bonds (distance) P-C4' energy: -94.302 flat angles C4'-P-C4' energy: -117.473 flat angles P-C4'-P energy: -75.132 tors. eta vs tors. theta energy: -116.248 Dist. restrs. and SS energy: 24.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2379.270541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.270541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.495469 (E_RNA) where: Base-Base interactions energy: -1641.225 where: short stacking energy: -713.932 Base-Backbone interact. energy: 1.053 local terms energy: -742.323996 where: bonds (distance) C4'-P energy: -133.382 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -151.500 flat angles P-C4'-P energy: -98.436 tors. eta vs tors. theta energy: -228.019 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2266.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.773153 (E_RNA) where: Base-Base interactions energy: -1577.672 where: short stacking energy: -687.121 Base-Backbone interact. energy: -1.847 local terms energy: -690.253686 where: bonds (distance) C4'-P energy: -125.991 bonds (distance) P-C4' energy: -117.829 flat angles C4'-P-C4' energy: -143.900 flat angles P-C4'-P energy: -88.948 tors. eta vs tors. theta energy: -213.587 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2227.617828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.617828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.962335 (E_RNA) where: Base-Base interactions energy: -1560.067 where: short stacking energy: -673.611 Base-Backbone interact. energy: -3.669 local terms energy: -677.226309 where: bonds (distance) C4'-P energy: -117.248 bonds (distance) P-C4' energy: -114.248 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -90.520 tors. eta vs tors. theta energy: -212.167 Dist. restrs. and SS energy: 13.345 (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: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2132.879885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.879885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.918510 (E_RNA) where: Base-Base interactions energy: -1504.533 where: short stacking energy: -632.731 Base-Backbone interact. energy: -0.213 local terms energy: -644.173235 where: bonds (distance) C4'-P energy: -120.880 bonds (distance) P-C4' energy: -126.477 flat angles C4'-P-C4' energy: -121.074 flat angles P-C4'-P energy: -82.709 tors. eta vs tors. theta energy: -193.034 Dist. restrs. and SS energy: 16.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2062.642803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.642803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.067742 (E_RNA) where: Base-Base interactions energy: -1438.807 where: short stacking energy: -602.917 Base-Backbone interact. energy: -2.512 local terms energy: -628.748782 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -116.217 flat angles C4'-P-C4' energy: -136.630 flat angles P-C4'-P energy: -95.970 tors. eta vs tors. theta energy: -180.406 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1993.105909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.105909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.854666 (E_RNA) where: Base-Base interactions energy: -1367.608 where: short stacking energy: -573.785 Base-Backbone interact. energy: 0.833 local terms energy: -632.079381 where: bonds (distance) C4'-P energy: -119.716 bonds (distance) P-C4' energy: -114.893 flat angles C4'-P-C4' energy: -141.395 flat angles P-C4'-P energy: -87.811 tors. eta vs tors. theta energy: -168.265 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: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1873.388046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.388046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.608658 (E_RNA) where: Base-Base interactions energy: -1317.923 where: short stacking energy: -561.506 Base-Backbone interact. energy: -2.761 local terms energy: -559.924641 where: bonds (distance) C4'-P energy: -91.768 bonds (distance) P-C4' energy: -113.281 flat angles C4'-P-C4' energy: -122.090 flat angles P-C4'-P energy: -78.822 tors. eta vs tors. theta energy: -153.964 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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1801.169319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.169319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.999715 (E_RNA) where: Base-Base interactions energy: -1237.644 where: short stacking energy: -539.040 Base-Backbone interact. energy: 2.340 local terms energy: -577.696238 where: bonds (distance) C4'-P energy: -103.358 bonds (distance) P-C4' energy: -107.626 flat angles C4'-P-C4' energy: -126.985 flat angles P-C4'-P energy: -82.251 tors. eta vs tors. theta energy: -157.476 Dist. restrs. and SS energy: 11.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1698.289524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.289524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.661809 (E_RNA) where: Base-Base interactions energy: -1164.149 where: short stacking energy: -473.486 Base-Backbone interact. energy: -1.027 local terms energy: -551.486437 where: bonds (distance) C4'-P energy: -110.930 bonds (distance) P-C4' energy: -113.176 flat angles C4'-P-C4' energy: -125.597 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -138.424 Dist. restrs. and SS energy: 18.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1522.249253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.249253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.234802 (E_RNA) where: Base-Base interactions energy: -1052.429 where: short stacking energy: -409.307 Base-Backbone interact. energy: 3.334 local terms energy: -495.139407 where: bonds (distance) C4'-P energy: -105.997 bonds (distance) P-C4' energy: -105.248 flat angles C4'-P-C4' energy: -114.907 flat angles P-C4'-P energy: -63.406 tors. eta vs tors. theta energy: -105.581 Dist. restrs. and SS energy: 21.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2399.216365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.216365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.207959 (E_RNA) where: Base-Base interactions energy: -1661.960 where: short stacking energy: -730.226 Base-Backbone interact. energy: -1.057 local terms energy: -741.190696 where: bonds (distance) C4'-P energy: -135.123 bonds (distance) P-C4' energy: -126.776 flat angles C4'-P-C4' energy: -148.961 flat angles P-C4'-P energy: -105.310 tors. eta vs tors. theta energy: -225.021 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: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2273.065459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.065459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.521819 (E_RNA) where: Base-Base interactions energy: -1585.648 where: short stacking energy: -701.896 Base-Backbone interact. energy: -1.547 local terms energy: -692.326874 where: bonds (distance) C4'-P energy: -119.633 bonds (distance) P-C4' energy: -129.276 flat angles C4'-P-C4' energy: -135.746 flat angles P-C4'-P energy: -97.594 tors. eta vs tors. theta energy: -210.079 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2203.728728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.728728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.064883 (E_RNA) where: Base-Base interactions energy: -1549.195 where: short stacking energy: -656.635 Base-Backbone interact. energy: -0.014 local terms energy: -664.855534 where: bonds (distance) C4'-P energy: -119.238 bonds (distance) P-C4' energy: -109.515 flat angles C4'-P-C4' energy: -139.353 flat angles P-C4'-P energy: -102.148 tors. eta vs tors. theta energy: -194.601 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2130.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.366517 (E_RNA) where: Base-Base interactions energy: -1487.141 where: short stacking energy: -648.921 Base-Backbone interact. energy: -2.739 local terms energy: -657.486571 where: bonds (distance) C4'-P energy: -106.149 bonds (distance) P-C4' energy: -112.267 flat angles C4'-P-C4' energy: -139.459 flat angles P-C4'-P energy: -106.917 tors. eta vs tors. theta energy: -192.694 Dist. restrs. and SS energy: 17.294 (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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2048.171242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.171242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.077720 (E_RNA) where: Base-Base interactions energy: -1410.122 where: short stacking energy: -612.959 Base-Backbone interact. energy: -2.661 local terms energy: -644.295375 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -124.677 flat angles C4'-P-C4' energy: -128.881 flat angles P-C4'-P energy: -84.793 tors. eta vs tors. theta energy: -188.290 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: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2007.839819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.839819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.169481 (E_RNA) where: Base-Base interactions energy: -1398.630 where: short stacking energy: -608.055 Base-Backbone interact. energy: 1.029 local terms energy: -619.568751 where: bonds (distance) C4'-P energy: -113.479 bonds (distance) P-C4' energy: -117.474 flat angles C4'-P-C4' energy: -128.307 flat angles P-C4'-P energy: -83.005 tors. eta vs tors. theta energy: -177.305 Dist. restrs. and SS energy: 9.330 (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: 183 Temperature: 1.200000 Total energy: -1854.846683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.846683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.480875 (E_RNA) where: Base-Base interactions energy: -1290.536 where: short stacking energy: -556.099 Base-Backbone interact. energy: 2.835 local terms energy: -571.780493 where: bonds (distance) C4'-P energy: -118.936 bonds (distance) P-C4' energy: -103.898 flat angles C4'-P-C4' energy: -121.584 flat angles P-C4'-P energy: -76.620 tors. eta vs tors. theta energy: -150.742 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1833.905289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.905289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.834718 (E_RNA) where: Base-Base interactions energy: -1274.050 where: short stacking energy: -551.030 Base-Backbone interact. energy: 1.507 local terms energy: -575.290803 where: bonds (distance) C4'-P energy: -98.436 bonds (distance) P-C4' energy: -109.335 flat angles C4'-P-C4' energy: -119.662 flat angles P-C4'-P energy: -80.029 tors. eta vs tors. theta energy: -167.829 Dist. restrs. and SS energy: 13.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1735.734845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.734845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.295297 (E_RNA) where: Base-Base interactions energy: -1207.626 where: short stacking energy: -501.749 Base-Backbone interact. energy: -3.569 local terms energy: -532.099933 where: bonds (distance) C4'-P energy: -76.561 bonds (distance) P-C4' energy: -105.749 flat angles C4'-P-C4' energy: -134.492 flat angles P-C4'-P energy: -61.226 tors. eta vs tors. theta energy: -154.072 Dist. restrs. and SS energy: 7.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1518.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.710468 (E_RNA) where: Base-Base interactions energy: -1070.545 where: short stacking energy: -445.297 Base-Backbone interact. energy: 4.301 local terms energy: -467.466179 where: bonds (distance) C4'-P energy: -104.050 bonds (distance) P-C4' energy: -106.979 flat angles C4'-P-C4' energy: -108.166 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -106.768 Dist. restrs. and SS energy: 15.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2390.852986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.852986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.792478 (E_RNA) where: Base-Base interactions energy: -1658.558 where: short stacking energy: -722.615 Base-Backbone interact. energy: -3.648 local terms energy: -731.586670 where: bonds (distance) C4'-P energy: -127.228 bonds (distance) P-C4' energy: -127.263 flat angles C4'-P-C4' energy: -156.750 flat angles P-C4'-P energy: -96.806 tors. eta vs tors. theta energy: -223.540 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2271.167870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.167870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.124160 (E_RNA) where: Base-Base interactions energy: -1551.976 where: short stacking energy: -722.286 Base-Backbone interact. energy: -0.877 local terms energy: -724.271455 where: bonds (distance) C4'-P energy: -115.758 bonds (distance) P-C4' energy: -137.901 flat angles C4'-P-C4' energy: -157.012 flat angles P-C4'-P energy: -103.428 tors. eta vs tors. theta energy: -210.172 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: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2243.650453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.650453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.244442 (E_RNA) where: Base-Base interactions energy: -1540.762 where: short stacking energy: -680.557 Base-Backbone interact. energy: -1.453 local terms energy: -710.029226 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -123.106 flat angles C4'-P-C4' energy: -151.320 flat angles P-C4'-P energy: -92.212 tors. eta vs tors. theta energy: -210.191 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2144.293840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.293840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.308883 (E_RNA) where: Base-Base interactions energy: -1465.787 where: short stacking energy: -646.020 Base-Backbone interact. energy: -0.146 local terms energy: -692.376231 where: bonds (distance) C4'-P energy: -120.152 bonds (distance) P-C4' energy: -115.998 flat angles C4'-P-C4' energy: -151.646 flat angles P-C4'-P energy: -102.347 tors. eta vs tors. theta energy: -202.233 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2064.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.302454 (E_RNA) where: Base-Base interactions energy: -1422.445 where: short stacking energy: -623.608 Base-Backbone interact. energy: -2.164 local terms energy: -644.693161 where: bonds (distance) C4'-P energy: -110.772 bonds (distance) P-C4' energy: -112.495 flat angles C4'-P-C4' energy: -141.005 flat angles P-C4'-P energy: -88.137 tors. eta vs tors. theta energy: -192.284 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: 6, replica: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1979.036858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.036858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.684854 (E_RNA) where: Base-Base interactions energy: -1389.181 where: short stacking energy: -611.288 Base-Backbone interact. energy: 2.166 local terms energy: -605.669566 where: bonds (distance) C4'-P energy: -102.950 bonds (distance) P-C4' energy: -117.405 flat angles C4'-P-C4' energy: -125.574 flat angles P-C4'-P energy: -88.231 tors. eta vs tors. theta energy: -171.509 Dist. restrs. and SS energy: 13.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1858.960922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.960922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.889716 (E_RNA) where: Base-Base interactions energy: -1289.269 where: short stacking energy: -548.074 Base-Backbone interact. energy: -2.735 local terms energy: -583.886014 where: bonds (distance) C4'-P energy: -110.351 bonds (distance) P-C4' energy: -98.047 flat angles C4'-P-C4' energy: -121.767 flat angles P-C4'-P energy: -79.243 tors. eta vs tors. theta energy: -174.478 Dist. restrs. and SS energy: 16.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1877.441235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.806885 (E_RNA) where: Base-Base interactions energy: -1330.334 where: short stacking energy: -560.140 Base-Backbone interact. energy: 1.700 local terms energy: -558.172620 where: bonds (distance) C4'-P energy: -97.635 bonds (distance) P-C4' energy: -115.413 flat angles C4'-P-C4' energy: -130.990 flat angles P-C4'-P energy: -55.482 tors. eta vs tors. theta energy: -158.653 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1713.620521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.620521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.119081 (E_RNA) where: Base-Base interactions energy: -1221.853 where: short stacking energy: -509.895 Base-Backbone interact. energy: 0.645 local terms energy: -509.910293 where: bonds (distance) C4'-P energy: -91.344 bonds (distance) P-C4' energy: -99.179 flat angles C4'-P-C4' energy: -113.882 flat angles P-C4'-P energy: -73.316 tors. eta vs tors. theta energy: -132.188 Dist. restrs. and SS energy: 17.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1528.271465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.271465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.468248 (E_RNA) where: Base-Base interactions energy: -1084.811 where: short stacking energy: -410.544 Base-Backbone interact. energy: 6.139 local terms energy: -469.795811 where: bonds (distance) C4'-P energy: -94.340 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -121.585 flat angles P-C4'-P energy: -56.540 tors. eta vs tors. theta energy: -105.258 Dist. restrs. and SS energy: 20.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2368.250381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.818590 (E_RNA) where: Base-Base interactions energy: -1645.378 where: short stacking energy: -731.602 Base-Backbone interact. energy: -1.760 local terms energy: -727.681132 where: bonds (distance) C4'-P energy: -126.065 bonds (distance) P-C4' energy: -134.356 flat angles C4'-P-C4' energy: -156.669 flat angles P-C4'-P energy: -93.306 tors. eta vs tors. theta energy: -217.285 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2280.981846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.981846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.040938 (E_RNA) where: Base-Base interactions energy: -1567.409 where: short stacking energy: -706.005 Base-Backbone interact. energy: -1.413 local terms energy: -717.219065 where: bonds (distance) C4'-P energy: -120.314 bonds (distance) P-C4' energy: -130.195 flat angles C4'-P-C4' energy: -155.422 flat angles P-C4'-P energy: -92.755 tors. eta vs tors. theta energy: -218.533 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: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2230.297032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.297032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.543908 (E_RNA) where: Base-Base interactions energy: -1560.800 where: short stacking energy: -687.279 Base-Backbone interact. energy: -2.096 local terms energy: -677.648017 where: bonds (distance) C4'-P energy: -110.113 bonds (distance) P-C4' energy: -127.099 flat angles C4'-P-C4' energy: -141.566 flat angles P-C4'-P energy: -93.749 tors. eta vs tors. theta energy: -205.122 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2133.550155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.550155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.083038 (E_RNA) where: Base-Base interactions energy: -1481.306 where: short stacking energy: -640.870 Base-Backbone interact. energy: -4.421 local terms energy: -661.356202 where: bonds (distance) C4'-P energy: -126.090 bonds (distance) P-C4' energy: -119.972 flat angles C4'-P-C4' energy: -141.326 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -190.323 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2075.260002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.260002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.320596 (E_RNA) where: Base-Base interactions energy: -1426.618 where: short stacking energy: -613.282 Base-Backbone interact. energy: 0.157 local terms energy: -656.858985 where: bonds (distance) C4'-P energy: -130.251 bonds (distance) P-C4' energy: -116.152 flat angles C4'-P-C4' energy: -131.436 flat angles P-C4'-P energy: -87.165 tors. eta vs tors. theta energy: -191.856 Dist. restrs. and SS energy: 8.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1998.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.668309 (E_RNA) where: Base-Base interactions energy: -1416.285 where: short stacking energy: -604.921 Base-Backbone interact. energy: 4.448 local terms energy: -595.831031 where: bonds (distance) C4'-P energy: -111.957 bonds (distance) P-C4' energy: -99.191 flat angles C4'-P-C4' energy: -132.933 flat angles P-C4'-P energy: -76.081 tors. eta vs tors. theta energy: -175.669 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1859.932933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.932933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.460877 (E_RNA) where: Base-Base interactions energy: -1299.733 where: short stacking energy: -550.549 Base-Backbone interact. energy: 2.901 local terms energy: -578.628568 where: bonds (distance) C4'-P energy: -120.752 bonds (distance) P-C4' energy: -106.113 flat angles C4'-P-C4' energy: -119.319 flat angles P-C4'-P energy: -72.910 tors. eta vs tors. theta energy: -159.533 Dist. restrs. and SS energy: 15.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1805.193199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.193199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.534692 (E_RNA) where: Base-Base interactions energy: -1294.170 where: short stacking energy: -528.648 Base-Backbone interact. energy: 1.786 local terms energy: -520.150720 where: bonds (distance) C4'-P energy: -96.242 bonds (distance) P-C4' energy: -90.531 flat angles C4'-P-C4' energy: -112.961 flat angles P-C4'-P energy: -68.048 tors. eta vs tors. theta energy: -152.369 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1750.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.814882 (E_RNA) where: Base-Base interactions energy: -1236.675 where: short stacking energy: -526.921 Base-Backbone interact. energy: -1.734 local terms energy: -523.406445 where: bonds (distance) C4'-P energy: -90.627 bonds (distance) P-C4' energy: -91.408 flat angles C4'-P-C4' energy: -125.168 flat angles P-C4'-P energy: -69.184 tors. eta vs tors. theta energy: -147.020 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1499.769734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.769734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.307531 (E_RNA) where: Base-Base interactions energy: -1070.644 where: short stacking energy: -441.361 Base-Backbone interact. energy: 3.138 local terms energy: -462.801328 where: bonds (distance) C4'-P energy: -90.514 bonds (distance) P-C4' energy: -98.922 flat angles C4'-P-C4' energy: -110.920 flat angles P-C4'-P energy: -59.618 tors. eta vs tors. theta energy: -102.827 Dist. restrs. and SS energy: 30.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2392.523657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.523657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.185564 (E_RNA) where: Base-Base interactions energy: -1688.015 where: short stacking energy: -754.856 Base-Backbone interact. energy: 0.843 local terms energy: -712.013361 where: bonds (distance) C4'-P energy: -118.050 bonds (distance) P-C4' energy: -126.415 flat angles C4'-P-C4' energy: -150.171 flat angles P-C4'-P energy: -94.307 tors. eta vs tors. theta energy: -223.071 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2279.094465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.094465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.738609 (E_RNA) where: Base-Base interactions energy: -1586.763 where: short stacking energy: -700.446 Base-Backbone interact. energy: -1.215 local terms energy: -697.760897 where: bonds (distance) C4'-P energy: -120.790 bonds (distance) P-C4' energy: -130.162 flat angles C4'-P-C4' energy: -137.949 flat angles P-C4'-P energy: -102.049 tors. eta vs tors. theta energy: -206.810 Dist. restrs. and SS energy: 6.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2228.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.575830 (E_RNA) where: Base-Base interactions energy: -1558.934 where: short stacking energy: -671.749 Base-Backbone interact. energy: -2.411 local terms energy: -675.230360 where: bonds (distance) C4'-P energy: -125.184 bonds (distance) P-C4' energy: -112.146 flat angles C4'-P-C4' energy: -151.220 flat angles P-C4'-P energy: -80.859 tors. eta vs tors. theta energy: -205.821 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2103.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.424087 (E_RNA) where: Base-Base interactions energy: -1439.978 where: short stacking energy: -626.742 Base-Backbone interact. energy: -1.882 local terms energy: -678.563956 where: bonds (distance) C4'-P energy: -108.757 bonds (distance) P-C4' energy: -136.871 flat angles C4'-P-C4' energy: -139.679 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -193.397 Dist. restrs. and SS energy: 17.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2055.025861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.025861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.814251 (E_RNA) where: Base-Base interactions energy: -1444.731 where: short stacking energy: -628.349 Base-Backbone interact. energy: -2.912 local terms energy: -616.170862 where: bonds (distance) C4'-P energy: -106.468 bonds (distance) P-C4' energy: -109.943 flat angles C4'-P-C4' energy: -130.096 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -177.790 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1962.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.133199 (E_RNA) where: Base-Base interactions energy: -1391.089 where: short stacking energy: -570.841 Base-Backbone interact. energy: -0.795 local terms energy: -576.248486 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -109.827 flat angles C4'-P-C4' energy: -128.424 flat angles P-C4'-P energy: -87.798 tors. eta vs tors. theta energy: -159.944 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1888.207961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.207961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.907350 (E_RNA) where: Base-Base interactions energy: -1307.076 where: short stacking energy: -568.129 Base-Backbone interact. energy: -0.470 local terms energy: -586.360804 where: bonds (distance) C4'-P energy: -103.505 bonds (distance) P-C4' energy: -116.553 flat angles C4'-P-C4' energy: -129.201 flat angles P-C4'-P energy: -74.685 tors. eta vs tors. theta energy: -162.416 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: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1802.648818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.648818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.183804 (E_RNA) where: Base-Base interactions energy: -1267.690 where: short stacking energy: -520.775 Base-Backbone interact. energy: 0.659 local terms energy: -557.152782 where: bonds (distance) C4'-P energy: -113.519 bonds (distance) P-C4' energy: -114.410 flat angles C4'-P-C4' energy: -114.970 flat angles P-C4'-P energy: -65.298 tors. eta vs tors. theta energy: -148.955 Dist. restrs. and SS energy: 21.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1756.070903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.070903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.704230 (E_RNA) where: Base-Base interactions energy: -1248.327 where: short stacking energy: -515.751 Base-Backbone interact. energy: 0.128 local terms energy: -529.505573 where: bonds (distance) C4'-P energy: -99.118 bonds (distance) P-C4' energy: -95.646 flat angles C4'-P-C4' energy: -113.625 flat angles P-C4'-P energy: -74.628 tors. eta vs tors. theta energy: -146.488 Dist. restrs. and SS energy: 21.633 (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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1519.582486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.582486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.085043 (E_RNA) where: Base-Base interactions energy: -1085.763 where: short stacking energy: -440.849 Base-Backbone interact. energy: 6.254 local terms energy: -467.576146 where: bonds (distance) C4'-P energy: -109.199 bonds (distance) P-C4' energy: -97.586 flat angles C4'-P-C4' energy: -100.278 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -113.116 Dist. restrs. and SS energy: 27.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2372.781576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.781576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.489571 (E_RNA) where: Base-Base interactions energy: -1672.235 where: short stacking energy: -756.715 Base-Backbone interact. energy: -1.835 local terms energy: -707.419671 where: bonds (distance) C4'-P energy: -114.808 bonds (distance) P-C4' energy: -130.011 flat angles C4'-P-C4' energy: -157.922 flat angles P-C4'-P energy: -86.791 tors. eta vs tors. theta energy: -217.887 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2274.840010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.840010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.234660 (E_RNA) where: Base-Base interactions energy: -1567.692 where: short stacking energy: -701.126 Base-Backbone interact. energy: -0.852 local terms energy: -711.690458 where: bonds (distance) C4'-P energy: -134.596 bonds (distance) P-C4' energy: -117.805 flat angles C4'-P-C4' energy: -147.405 flat angles P-C4'-P energy: -92.618 tors. eta vs tors. theta energy: -219.266 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2234.501087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.501087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.321472 (E_RNA) where: Base-Base interactions energy: -1557.568 where: short stacking energy: -694.460 Base-Backbone interact. energy: -0.513 local terms energy: -684.240897 where: bonds (distance) C4'-P energy: -124.929 bonds (distance) P-C4' energy: -113.617 flat angles C4'-P-C4' energy: -141.095 flat angles P-C4'-P energy: -100.139 tors. eta vs tors. theta energy: -204.461 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2128.686625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.686625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.189643 (E_RNA) where: Base-Base interactions energy: -1497.105 where: short stacking energy: -650.681 Base-Backbone interact. energy: -3.034 local terms energy: -635.050585 where: bonds (distance) C4'-P energy: -112.757 bonds (distance) P-C4' energy: -106.250 flat angles C4'-P-C4' energy: -131.499 flat angles P-C4'-P energy: -92.939 tors. eta vs tors. theta energy: -191.605 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2019.100669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.100669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.261268 (E_RNA) where: Base-Base interactions energy: -1411.161 where: short stacking energy: -597.480 Base-Backbone interact. energy: -0.616 local terms energy: -619.484319 where: bonds (distance) C4'-P energy: -111.467 bonds (distance) P-C4' energy: -95.203 flat angles C4'-P-C4' energy: -144.433 flat angles P-C4'-P energy: -92.126 tors. eta vs tors. theta energy: -176.256 Dist. restrs. and SS energy: 12.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1963.156740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.156740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.075987 (E_RNA) where: Base-Base interactions energy: -1380.698 where: short stacking energy: -591.908 Base-Backbone interact. energy: 0.816 local terms energy: -587.193369 where: bonds (distance) C4'-P energy: -99.632 bonds (distance) P-C4' energy: -118.041 flat angles C4'-P-C4' energy: -126.605 flat angles P-C4'-P energy: -76.422 tors. eta vs tors. theta energy: -166.494 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1930.097237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.097237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.137467 (E_RNA) where: Base-Base interactions energy: -1355.726 where: short stacking energy: -562.122 Base-Backbone interact. energy: -1.866 local terms energy: -580.545794 where: bonds (distance) C4'-P energy: -106.659 bonds (distance) P-C4' energy: -101.462 flat angles C4'-P-C4' energy: -117.169 flat angles P-C4'-P energy: -79.911 tors. eta vs tors. theta energy: -175.344 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1812.021970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.021970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.130042 (E_RNA) where: Base-Base interactions energy: -1289.901 where: short stacking energy: -501.541 Base-Backbone interact. energy: 18.097 local terms energy: -558.326262 where: bonds (distance) C4'-P energy: -109.111 bonds (distance) P-C4' energy: -114.647 flat angles C4'-P-C4' energy: -126.379 flat angles P-C4'-P energy: -64.448 tors. eta vs tors. theta energy: -143.741 Dist. restrs. and SS energy: 18.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1765.962848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.962848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.527347 (E_RNA) where: Base-Base interactions energy: -1255.118 where: short stacking energy: -528.490 Base-Backbone interact. energy: -1.492 local terms energy: -518.917024 where: bonds (distance) C4'-P energy: -94.967 bonds (distance) P-C4' energy: -89.664 flat angles C4'-P-C4' energy: -115.272 flat angles P-C4'-P energy: -75.290 tors. eta vs tors. theta energy: -143.724 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1599.620028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.620028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.651066 (E_RNA) where: Base-Base interactions energy: -1098.190 where: short stacking energy: -473.658 Base-Backbone interact. energy: 0.028 local terms energy: -516.488326 where: bonds (distance) C4'-P energy: -99.255 bonds (distance) P-C4' energy: -108.425 flat angles C4'-P-C4' energy: -114.449 flat angles P-C4'-P energy: -63.517 tors. eta vs tors. theta energy: -130.842 Dist. restrs. and SS energy: 15.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2372.704360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.704360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.373704 (E_RNA) where: Base-Base interactions energy: -1655.558 where: short stacking energy: -734.153 Base-Backbone interact. energy: 1.740 local terms energy: -724.555896 where: bonds (distance) C4'-P energy: -123.977 bonds (distance) P-C4' energy: -125.641 flat angles C4'-P-C4' energy: -151.197 flat angles P-C4'-P energy: -98.317 tors. eta vs tors. theta energy: -225.424 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2272.850565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.850565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.206853 (E_RNA) where: Base-Base interactions energy: -1593.569 where: short stacking energy: -691.869 Base-Backbone interact. energy: -1.881 local terms energy: -682.756368 where: bonds (distance) C4'-P energy: -115.697 bonds (distance) P-C4' energy: -114.776 flat angles C4'-P-C4' energy: -144.395 flat angles P-C4'-P energy: -98.243 tors. eta vs tors. theta energy: -209.645 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: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2266.556003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.556003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.465502 (E_RNA) where: Base-Base interactions energy: -1591.154 where: short stacking energy: -688.939 Base-Backbone interact. energy: 2.206 local terms energy: -686.517566 where: bonds (distance) C4'-P energy: -116.962 bonds (distance) P-C4' energy: -116.954 flat angles C4'-P-C4' energy: -146.250 flat angles P-C4'-P energy: -103.085 tors. eta vs tors. theta energy: -203.267 Dist. restrs. and SS energy: 8.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2156.162806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.162806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.916790 (E_RNA) where: Base-Base interactions energy: -1502.737 where: short stacking energy: -645.377 Base-Backbone interact. energy: -0.760 local terms energy: -661.419935 where: bonds (distance) C4'-P energy: -111.071 bonds (distance) P-C4' energy: -117.283 flat angles C4'-P-C4' energy: -137.836 flat angles P-C4'-P energy: -99.017 tors. eta vs tors. theta energy: -196.212 Dist. restrs. and SS energy: 8.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2036.205253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.205253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.511727 (E_RNA) where: Base-Base interactions energy: -1431.265 where: short stacking energy: -597.123 Base-Backbone interact. energy: -0.736 local terms energy: -620.510799 where: bonds (distance) C4'-P energy: -104.043 bonds (distance) P-C4' energy: -130.381 flat angles C4'-P-C4' energy: -126.402 flat angles P-C4'-P energy: -82.029 tors. eta vs tors. theta energy: -177.657 Dist. restrs. and SS energy: 16.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1959.309567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.309567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.606063 (E_RNA) where: Base-Base interactions energy: -1368.573 where: short stacking energy: -589.147 Base-Backbone interact. energy: 2.567 local terms energy: -603.599797 where: bonds (distance) C4'-P energy: -110.319 bonds (distance) P-C4' energy: -104.622 flat angles C4'-P-C4' energy: -124.733 flat angles P-C4'-P energy: -81.496 tors. eta vs tors. theta energy: -182.430 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: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1920.774355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.054817 (E_RNA) where: Base-Base interactions energy: -1346.060 where: short stacking energy: -557.584 Base-Backbone interact. energy: 2.440 local terms energy: -586.435456 where: bonds (distance) C4'-P energy: -108.596 bonds (distance) P-C4' energy: -110.488 flat angles C4'-P-C4' energy: -119.712 flat angles P-C4'-P energy: -81.329 tors. eta vs tors. theta energy: -166.311 Dist. restrs. and SS energy: 9.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1805.037305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.037305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.658586 (E_RNA) where: Base-Base interactions energy: -1267.048 where: short stacking energy: -528.257 Base-Backbone interact. energy: -3.634 local terms energy: -542.976271 where: bonds (distance) C4'-P energy: -103.853 bonds (distance) P-C4' energy: -106.156 flat angles C4'-P-C4' energy: -121.048 flat angles P-C4'-P energy: -70.471 tors. eta vs tors. theta energy: -141.448 Dist. restrs. and SS energy: 8.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1725.449187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.449187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.300542 (E_RNA) where: Base-Base interactions energy: -1233.249 where: short stacking energy: -504.471 Base-Backbone interact. energy: 1.004 local terms energy: -508.055718 where: bonds (distance) C4'-P energy: -88.544 bonds (distance) P-C4' energy: -98.491 flat angles C4'-P-C4' energy: -117.200 flat angles P-C4'-P energy: -61.760 tors. eta vs tors. theta energy: -142.061 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1556.360666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.360666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.571885 (E_RNA) where: Base-Base interactions energy: -1088.153 where: short stacking energy: -450.521 Base-Backbone interact. energy: -0.905 local terms energy: -495.513855 where: bonds (distance) C4'-P energy: -95.266 bonds (distance) P-C4' energy: -109.570 flat angles C4'-P-C4' energy: -110.032 flat angles P-C4'-P energy: -71.413 tors. eta vs tors. theta energy: -109.233 Dist. restrs. and SS energy: 28.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2353.926381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.926381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.514589 (E_RNA) where: Base-Base interactions energy: -1654.986 where: short stacking energy: -719.012 Base-Backbone interact. energy: -3.334 local terms energy: -700.195000 where: bonds (distance) C4'-P energy: -139.384 bonds (distance) P-C4' energy: -118.548 flat angles C4'-P-C4' energy: -138.602 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -217.416 Dist. restrs. and SS energy: 4.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2257.675199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.675199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.136110 (E_RNA) where: Base-Base interactions energy: -1557.440 where: short stacking energy: -697.590 Base-Backbone interact. energy: -1.696 local terms energy: -703.000792 where: bonds (distance) C4'-P energy: -124.315 bonds (distance) P-C4' energy: -121.361 flat angles C4'-P-C4' energy: -149.736 flat angles P-C4'-P energy: -97.549 tors. eta vs tors. theta energy: -210.041 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2246.538494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.538494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.412134 (E_RNA) where: Base-Base interactions energy: -1579.688 where: short stacking energy: -674.961 Base-Backbone interact. energy: -0.649 local terms energy: -677.075911 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -120.246 flat angles C4'-P-C4' energy: -135.506 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -201.516 Dist. restrs. and SS energy: 10.874 (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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2157.421040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.421040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.411759 (E_RNA) where: Base-Base interactions energy: -1510.964 where: short stacking energy: -661.845 Base-Backbone interact. energy: -1.509 local terms energy: -649.939197 where: bonds (distance) C4'-P energy: -117.861 bonds (distance) P-C4' energy: -107.805 flat angles C4'-P-C4' energy: -141.490 flat angles P-C4'-P energy: -85.392 tors. eta vs tors. theta energy: -197.392 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2050.325520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.325520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.131785 (E_RNA) where: Base-Base interactions energy: -1414.009 where: short stacking energy: -609.849 Base-Backbone interact. energy: -0.575 local terms energy: -647.547695 where: bonds (distance) C4'-P energy: -110.803 bonds (distance) P-C4' energy: -126.809 flat angles C4'-P-C4' energy: -123.681 flat angles P-C4'-P energy: -100.430 tors. eta vs tors. theta energy: -185.824 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1977.929069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.929069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.327184 (E_RNA) where: Base-Base interactions energy: -1373.720 where: short stacking energy: -576.240 Base-Backbone interact. energy: 0.308 local terms energy: -608.915677 where: bonds (distance) C4'-P energy: -110.012 bonds (distance) P-C4' energy: -118.987 flat angles C4'-P-C4' energy: -133.669 flat angles P-C4'-P energy: -77.829 tors. eta vs tors. theta energy: -168.420 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1932.345130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.345130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.190540 (E_RNA) where: Base-Base interactions energy: -1353.636 where: short stacking energy: -571.541 Base-Backbone interact. energy: 3.926 local terms energy: -594.480262 where: bonds (distance) C4'-P energy: -107.317 bonds (distance) P-C4' energy: -111.355 flat angles C4'-P-C4' energy: -118.020 flat angles P-C4'-P energy: -89.053 tors. eta vs tors. theta energy: -168.736 Dist. restrs. and SS energy: 11.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1844.622466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.622466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.654015 (E_RNA) where: Base-Base interactions energy: -1279.089 where: short stacking energy: -550.486 Base-Backbone interact. energy: -0.776 local terms energy: -576.789259 where: bonds (distance) C4'-P energy: -107.390 bonds (distance) P-C4' energy: -106.248 flat angles C4'-P-C4' energy: -124.863 flat angles P-C4'-P energy: -79.481 tors. eta vs tors. theta energy: -158.808 Dist. restrs. and SS energy: 12.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1683.578865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.578865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.206003 (E_RNA) where: Base-Base interactions energy: -1184.161 where: short stacking energy: -507.627 Base-Backbone interact. energy: 4.402 local terms energy: -520.446877 where: bonds (distance) C4'-P energy: -91.191 bonds (distance) P-C4' energy: -102.706 flat angles C4'-P-C4' energy: -118.944 flat angles P-C4'-P energy: -66.859 tors. eta vs tors. theta energy: -140.748 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1487.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.605254 (E_RNA) where: Base-Base interactions energy: -1050.017 where: short stacking energy: -429.861 Base-Backbone interact. energy: 0.338 local terms energy: -464.926304 where: bonds (distance) C4'-P energy: -107.661 bonds (distance) P-C4' energy: -85.514 flat angles C4'-P-C4' energy: -109.924 flat angles P-C4'-P energy: -54.360 tors. eta vs tors. theta energy: -107.467 Dist. restrs. and SS energy: 27.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2368.363177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.363177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.194416 (E_RNA) where: Base-Base interactions energy: -1656.915 where: short stacking energy: -720.154 Base-Backbone interact. energy: -3.253 local terms energy: -715.026653 where: bonds (distance) C4'-P energy: -129.180 bonds (distance) P-C4' energy: -127.829 flat angles C4'-P-C4' energy: -145.730 flat angles P-C4'-P energy: -94.064 tors. eta vs tors. theta energy: -218.224 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: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2280.735980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.735980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.223738 (E_RNA) where: Base-Base interactions energy: -1570.240 where: short stacking energy: -706.716 Base-Backbone interact. energy: -0.143 local terms energy: -713.840415 where: bonds (distance) C4'-P energy: -122.309 bonds (distance) P-C4' energy: -125.017 flat angles C4'-P-C4' energy: -150.577 flat angles P-C4'-P energy: -105.589 tors. eta vs tors. theta energy: -210.348 Dist. restrs. and SS energy: 3.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2252.444779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.444779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.785270 (E_RNA) where: Base-Base interactions energy: -1582.417 where: short stacking energy: -661.470 Base-Backbone interact. energy: -1.206 local terms energy: -676.161854 where: bonds (distance) C4'-P energy: -113.214 bonds (distance) P-C4' energy: -110.930 flat angles C4'-P-C4' energy: -142.801 flat angles P-C4'-P energy: -98.186 tors. eta vs tors. theta energy: -211.031 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2144.145974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.145974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.738527 (E_RNA) where: Base-Base interactions energy: -1477.398 where: short stacking energy: -625.707 Base-Backbone interact. energy: -2.816 local terms energy: -672.524792 where: bonds (distance) C4'-P energy: -110.527 bonds (distance) P-C4' energy: -133.418 flat angles C4'-P-C4' energy: -142.714 flat angles P-C4'-P energy: -92.868 tors. eta vs tors. theta energy: -192.998 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2048.956921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.956921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.556144 (E_RNA) where: Base-Base interactions energy: -1426.665 where: short stacking energy: -625.307 Base-Backbone interact. energy: -0.176 local terms energy: -633.715029 where: bonds (distance) C4'-P energy: -123.112 bonds (distance) P-C4' energy: -102.674 flat angles C4'-P-C4' energy: -129.850 flat angles P-C4'-P energy: -87.398 tors. eta vs tors. theta energy: -190.681 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1937.284709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.284709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.373475 (E_RNA) where: Base-Base interactions energy: -1348.246 where: short stacking energy: -582.317 Base-Backbone interact. energy: -5.278 local terms energy: -591.849549 where: bonds (distance) C4'-P energy: -96.871 bonds (distance) P-C4' energy: -116.694 flat angles C4'-P-C4' energy: -125.453 flat angles P-C4'-P energy: -88.004 tors. eta vs tors. theta energy: -164.828 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1909.734266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.734266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.244112 (E_RNA) where: Base-Base interactions energy: -1336.098 where: short stacking energy: -574.443 Base-Backbone interact. energy: 0.502 local terms energy: -582.648339 where: bonds (distance) C4'-P energy: -109.592 bonds (distance) P-C4' energy: -101.539 flat angles C4'-P-C4' energy: -133.435 flat angles P-C4'-P energy: -77.320 tors. eta vs tors. theta energy: -160.762 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1799.762228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.762228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.692363 (E_RNA) where: Base-Base interactions energy: -1251.824 where: short stacking energy: -523.320 Base-Backbone interact. energy: -0.923 local terms energy: -555.945392 where: bonds (distance) C4'-P energy: -97.921 bonds (distance) P-C4' energy: -115.683 flat angles C4'-P-C4' energy: -121.070 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -153.594 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: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1662.498595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.498595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.974639 (E_RNA) where: Base-Base interactions energy: -1189.374 where: short stacking energy: -496.124 Base-Backbone interact. energy: 2.673 local terms energy: -489.273532 where: bonds (distance) C4'-P energy: -88.359 bonds (distance) P-C4' energy: -98.686 flat angles C4'-P-C4' energy: -108.025 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -146.632 Dist. restrs. and SS energy: 13.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1466.354132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.354132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.188319 (E_RNA) where: Base-Base interactions energy: -1005.622 where: short stacking energy: -414.104 Base-Backbone interact. energy: 3.000 local terms energy: -496.565890 where: bonds (distance) C4'-P energy: -100.435 bonds (distance) P-C4' energy: -103.452 flat angles C4'-P-C4' energy: -115.822 flat angles P-C4'-P energy: -74.886 tors. eta vs tors. theta energy: -101.971 Dist. restrs. and SS energy: 32.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2397.246846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.246846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.337616 (E_RNA) where: Base-Base interactions energy: -1652.351 where: short stacking energy: -717.231 Base-Backbone interact. energy: -0.675 local terms energy: -752.311965 where: bonds (distance) C4'-P energy: -128.890 bonds (distance) P-C4' energy: -145.631 flat angles C4'-P-C4' energy: -155.016 flat angles P-C4'-P energy: -110.495 tors. eta vs tors. theta energy: -212.279 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2320.362154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.362154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.769982 (E_RNA) where: Base-Base interactions energy: -1620.564 where: short stacking energy: -695.019 Base-Backbone interact. energy: -1.594 local terms energy: -706.611224 where: bonds (distance) C4'-P energy: -122.173 bonds (distance) P-C4' energy: -123.748 flat angles C4'-P-C4' energy: -146.754 flat angles P-C4'-P energy: -101.067 tors. eta vs tors. theta energy: -212.870 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2237.128944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.128944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.531701 (E_RNA) where: Base-Base interactions energy: -1552.424 where: short stacking energy: -690.604 Base-Backbone interact. energy: 1.288 local terms energy: -696.395920 where: bonds (distance) C4'-P energy: -120.921 bonds (distance) P-C4' energy: -132.045 flat angles C4'-P-C4' energy: -137.105 flat angles P-C4'-P energy: -99.341 tors. eta vs tors. theta energy: -206.984 Dist. restrs. and SS energy: 10.403 (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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2165.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.822879 (E_RNA) where: Base-Base interactions energy: -1503.612 where: short stacking energy: -682.226 Base-Backbone interact. energy: 2.926 local terms energy: -670.136415 where: bonds (distance) C4'-P energy: -127.813 bonds (distance) P-C4' energy: -118.689 flat angles C4'-P-C4' energy: -138.364 flat angles P-C4'-P energy: -90.069 tors. eta vs tors. theta energy: -195.202 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: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2047.674653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.674653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.220252 (E_RNA) where: Base-Base interactions energy: -1417.974 where: short stacking energy: -634.091 Base-Backbone interact. energy: -1.875 local terms energy: -637.371327 where: bonds (distance) C4'-P energy: -120.727 bonds (distance) P-C4' energy: -103.479 flat angles C4'-P-C4' energy: -138.325 flat angles P-C4'-P energy: -86.471 tors. eta vs tors. theta energy: -188.370 Dist. restrs. and SS energy: 9.546 (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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1954.389517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.389517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.320076 (E_RNA) where: Base-Base interactions energy: -1379.217 where: short stacking energy: -573.346 Base-Backbone interact. energy: -0.753 local terms energy: -581.350234 where: bonds (distance) C4'-P energy: -115.327 bonds (distance) P-C4' energy: -97.145 flat angles C4'-P-C4' energy: -122.141 flat angles P-C4'-P energy: -80.536 tors. eta vs tors. theta energy: -166.202 Dist. restrs. and SS energy: 6.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1906.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.488903 (E_RNA) where: Base-Base interactions energy: -1316.032 where: short stacking energy: -560.845 Base-Backbone interact. energy: -1.356 local terms energy: -602.100613 where: bonds (distance) C4'-P energy: -81.388 bonds (distance) P-C4' energy: -132.303 flat angles C4'-P-C4' energy: -125.019 flat angles P-C4'-P energy: -82.335 tors. eta vs tors. theta energy: -181.056 Dist. restrs. and SS energy: 12.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1784.551483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.551483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.631407 (E_RNA) where: Base-Base interactions energy: -1221.515 where: short stacking energy: -511.034 Base-Backbone interact. energy: -2.113 local terms energy: -571.003946 where: bonds (distance) C4'-P energy: -113.328 bonds (distance) P-C4' energy: -116.886 flat angles C4'-P-C4' energy: -110.726 flat angles P-C4'-P energy: -69.486 tors. eta vs tors. theta energy: -160.578 Dist. restrs. and SS energy: 10.080 (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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1673.171052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.171052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.956314 (E_RNA) where: Base-Base interactions energy: -1151.050 where: short stacking energy: -487.627 Base-Backbone interact. energy: 0.707 local terms energy: -540.612962 where: bonds (distance) C4'-P energy: -108.426 bonds (distance) P-C4' energy: -121.074 flat angles C4'-P-C4' energy: -115.312 flat angles P-C4'-P energy: -75.653 tors. eta vs tors. theta energy: -120.148 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1514.963445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.963445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.555440 (E_RNA) where: Base-Base interactions energy: -1087.503 where: short stacking energy: -458.547 Base-Backbone interact. energy: 4.030 local terms energy: -458.081843 where: bonds (distance) C4'-P energy: -102.733 bonds (distance) P-C4' energy: -104.599 flat angles C4'-P-C4' energy: -88.745 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -116.886 Dist. restrs. and SS energy: 26.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2375.175642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.175642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.424429 (E_RNA) where: Base-Base interactions energy: -1644.648 where: short stacking energy: -736.770 Base-Backbone interact. energy: -2.335 local terms energy: -731.442126 where: bonds (distance) C4'-P energy: -127.137 bonds (distance) P-C4' energy: -134.681 flat angles C4'-P-C4' energy: -145.089 flat angles P-C4'-P energy: -104.768 tors. eta vs tors. theta energy: -219.768 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2304.420364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.420364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.095144 (E_RNA) where: Base-Base interactions energy: -1613.822 where: short stacking energy: -695.972 Base-Backbone interact. energy: -1.073 local terms energy: -695.200034 where: bonds (distance) C4'-P energy: -127.546 bonds (distance) P-C4' energy: -130.323 flat angles C4'-P-C4' energy: -135.007 flat angles P-C4'-P energy: -93.368 tors. eta vs tors. theta energy: -208.957 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2231.786305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.786305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.206470 (E_RNA) where: Base-Base interactions energy: -1556.382 where: short stacking energy: -659.856 Base-Backbone interact. energy: -1.390 local terms energy: -679.434494 where: bonds (distance) C4'-P energy: -115.300 bonds (distance) P-C4' energy: -124.032 flat angles C4'-P-C4' energy: -140.201 flat angles P-C4'-P energy: -101.974 tors. eta vs tors. theta energy: -197.927 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: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2174.076276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.076276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.536965 (E_RNA) where: Base-Base interactions energy: -1528.871 where: short stacking energy: -681.331 Base-Backbone interact. energy: -3.891 local terms energy: -646.775314 where: bonds (distance) C4'-P energy: -106.853 bonds (distance) P-C4' energy: -118.851 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -86.781 tors. eta vs tors. theta energy: -199.505 Dist. restrs. and SS energy: 5.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2010.887765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.887765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.526599 (E_RNA) where: Base-Base interactions energy: -1401.632 where: short stacking energy: -614.868 Base-Backbone interact. energy: 1.329 local terms energy: -616.223022 where: bonds (distance) C4'-P energy: -99.608 bonds (distance) P-C4' energy: -132.872 flat angles C4'-P-C4' energy: -141.117 flat angles P-C4'-P energy: -74.964 tors. eta vs tors. theta energy: -167.663 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1983.897601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.897601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.682317 (E_RNA) where: Base-Base interactions energy: -1374.984 where: short stacking energy: -601.137 Base-Backbone interact. energy: 4.755 local terms energy: -627.453190 where: bonds (distance) C4'-P energy: -108.694 bonds (distance) P-C4' energy: -114.281 flat angles C4'-P-C4' energy: -133.664 flat angles P-C4'-P energy: -86.170 tors. eta vs tors. theta energy: -184.645 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1919.597305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.597305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.281662 (E_RNA) where: Base-Base interactions energy: -1314.914 where: short stacking energy: -562.530 Base-Backbone interact. energy: 1.340 local terms energy: -613.707106 where: bonds (distance) C4'-P energy: -103.322 bonds (distance) P-C4' energy: -116.996 flat angles C4'-P-C4' energy: -126.976 flat angles P-C4'-P energy: -92.003 tors. eta vs tors. theta energy: -174.410 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: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1802.905747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.905747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.615086 (E_RNA) where: Base-Base interactions energy: -1234.359 where: short stacking energy: -514.780 Base-Backbone interact. energy: -0.491 local terms energy: -582.765265 where: bonds (distance) C4'-P energy: -115.824 bonds (distance) P-C4' energy: -114.177 flat angles C4'-P-C4' energy: -118.631 flat angles P-C4'-P energy: -91.762 tors. eta vs tors. theta energy: -142.371 Dist. restrs. and SS energy: 14.709 (S_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: 192 Temperature: 1.300000 Total energy: -1697.488649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.488649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.621857 (E_RNA) where: Base-Base interactions energy: -1181.644 where: short stacking energy: -486.002 Base-Backbone interact. energy: -0.593 local terms energy: -530.385468 where: bonds (distance) C4'-P energy: -98.234 bonds (distance) P-C4' energy: -112.087 flat angles C4'-P-C4' energy: -119.908 flat angles P-C4'-P energy: -62.652 tors. eta vs tors. theta energy: -137.504 Dist. restrs. and SS energy: 15.133 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1529.274259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.274259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.990409 (E_RNA) where: Base-Base interactions energy: -1074.279 where: short stacking energy: -453.603 Base-Backbone interact. energy: 2.215 local terms energy: -481.926145 where: bonds (distance) C4'-P energy: -75.562 bonds (distance) P-C4' energy: -100.707 flat angles C4'-P-C4' energy: -118.920 flat angles P-C4'-P energy: -55.863 tors. eta vs tors. theta energy: -130.875 Dist. restrs. and SS energy: 24.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2406.762812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.762812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.339555 (E_RNA) where: Base-Base interactions energy: -1646.098 where: short stacking energy: -726.231 Base-Backbone interact. energy: -1.292 local terms energy: -763.949209 where: bonds (distance) C4'-P energy: -145.323 bonds (distance) P-C4' energy: -139.402 flat angles C4'-P-C4' energy: -148.214 flat angles P-C4'-P energy: -105.751 tors. eta vs tors. theta energy: -225.259 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2329.739170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.739170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.183258 (E_RNA) where: Base-Base interactions energy: -1638.104 where: short stacking energy: -712.601 Base-Backbone interact. energy: -4.071 local terms energy: -696.008081 where: bonds (distance) C4'-P energy: -132.791 bonds (distance) P-C4' energy: -107.144 flat angles C4'-P-C4' energy: -139.294 flat angles P-C4'-P energy: -98.995 tors. eta vs tors. theta energy: -217.784 Dist. restrs. and SS energy: 8.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2207.966715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.966715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.998301 (E_RNA) where: Base-Base interactions energy: -1508.948 where: short stacking energy: -668.495 Base-Backbone interact. energy: -1.161 local terms energy: -703.890047 where: bonds (distance) C4'-P energy: -133.020 bonds (distance) P-C4' energy: -131.461 flat angles C4'-P-C4' energy: -137.841 flat angles P-C4'-P energy: -96.816 tors. eta vs tors. theta energy: -204.752 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: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2182.167766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.167766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.305917 (E_RNA) where: Base-Base interactions energy: -1542.289 where: short stacking energy: -659.832 Base-Backbone interact. energy: -1.927 local terms energy: -645.089812 where: bonds (distance) C4'-P energy: -120.268 bonds (distance) P-C4' energy: -103.468 flat angles C4'-P-C4' energy: -146.922 flat angles P-C4'-P energy: -77.269 tors. eta vs tors. theta energy: -197.164 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: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2025.884690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.317309 (E_RNA) where: Base-Base interactions energy: -1418.037 where: short stacking energy: -603.932 Base-Backbone interact. energy: 0.470 local terms energy: -616.750258 where: bonds (distance) C4'-P energy: -116.329 bonds (distance) P-C4' energy: -126.471 flat angles C4'-P-C4' energy: -116.224 flat angles P-C4'-P energy: -76.046 tors. eta vs tors. theta energy: -181.680 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1988.156776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.156776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.592848 (E_RNA) where: Base-Base interactions energy: -1381.352 where: short stacking energy: -609.635 Base-Backbone interact. energy: -1.777 local terms energy: -615.463277 where: bonds (distance) C4'-P energy: -92.887 bonds (distance) P-C4' energy: -109.127 flat angles C4'-P-C4' energy: -128.724 flat angles P-C4'-P energy: -98.591 tors. eta vs tors. theta energy: -186.134 Dist. restrs. and SS energy: 10.436 (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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1903.876149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.876149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.146504 (E_RNA) where: Base-Base interactions energy: -1331.682 where: short stacking energy: -567.889 Base-Backbone interact. energy: 1.030 local terms energy: -580.494279 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -114.186 flat angles C4'-P-C4' energy: -119.408 flat angles P-C4'-P energy: -73.159 tors. eta vs tors. theta energy: -168.082 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1825.454595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.454595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.003972 (E_RNA) where: Base-Base interactions energy: -1263.892 where: short stacking energy: -553.564 Base-Backbone interact. energy: -3.423 local terms energy: -572.688917 where: bonds (distance) C4'-P energy: -94.664 bonds (distance) P-C4' energy: -115.744 flat angles C4'-P-C4' energy: -131.861 flat angles P-C4'-P energy: -71.272 tors. eta vs tors. theta energy: -159.149 Dist. restrs. and SS energy: 14.549 (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: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1683.279856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.279856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.752166 (E_RNA) where: Base-Base interactions energy: -1172.839 where: short stacking energy: -493.659 Base-Backbone interact. energy: -2.784 local terms energy: -526.128991 where: bonds (distance) C4'-P energy: -96.672 bonds (distance) P-C4' energy: -109.752 flat angles C4'-P-C4' energy: -110.641 flat angles P-C4'-P energy: -69.400 tors. eta vs tors. theta energy: -139.664 Dist. restrs. and SS energy: 18.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1490.985179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.985179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.129671 (E_RNA) where: Base-Base interactions energy: -1027.056 where: short stacking energy: -431.177 Base-Backbone interact. energy: -1.659 local terms energy: -493.414370 where: bonds (distance) C4'-P energy: -102.855 bonds (distance) P-C4' energy: -109.257 flat angles C4'-P-C4' energy: -107.133 flat angles P-C4'-P energy: -66.303 tors. eta vs tors. theta energy: -107.865 Dist. restrs. and SS energy: 31.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2394.854253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.854253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.531776 (E_RNA) where: Base-Base interactions energy: -1656.824 where: short stacking energy: -731.633 Base-Backbone interact. energy: -3.547 local terms energy: -741.161310 where: bonds (distance) C4'-P energy: -134.390 bonds (distance) P-C4' energy: -135.637 flat angles C4'-P-C4' energy: -150.999 flat angles P-C4'-P energy: -99.065 tors. eta vs tors. theta energy: -221.070 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2314.673231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.673231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.858698 (E_RNA) where: Base-Base interactions energy: -1616.667 where: short stacking energy: -698.603 Base-Backbone interact. energy: 1.028 local terms energy: -703.219630 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -118.655 flat angles C4'-P-C4' energy: -150.129 flat angles P-C4'-P energy: -93.908 tors. eta vs tors. theta energy: -212.067 Dist. restrs. and SS energy: 4.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2233.088429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.088429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.453999 (E_RNA) where: Base-Base interactions energy: -1564.221 where: short stacking energy: -690.452 Base-Backbone interact. energy: -1.359 local terms energy: -672.874181 where: bonds (distance) C4'-P energy: -103.646 bonds (distance) P-C4' energy: -110.267 flat angles C4'-P-C4' energy: -150.022 flat angles P-C4'-P energy: -91.445 tors. eta vs tors. theta energy: -217.494 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: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2167.005660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.005660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.348687 (E_RNA) where: Base-Base interactions energy: -1518.433 where: short stacking energy: -658.643 Base-Backbone interact. energy: -0.541 local terms energy: -652.375468 where: bonds (distance) C4'-P energy: -115.564 bonds (distance) P-C4' energy: -107.533 flat angles C4'-P-C4' energy: -136.446 flat angles P-C4'-P energy: -86.934 tors. eta vs tors. theta energy: -205.898 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2094.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.763379 (E_RNA) where: Base-Base interactions energy: -1455.079 where: short stacking energy: -640.679 Base-Backbone interact. energy: 2.578 local terms energy: -645.261520 where: bonds (distance) C4'-P energy: -109.030 bonds (distance) P-C4' energy: -113.705 flat angles C4'-P-C4' energy: -129.871 flat angles P-C4'-P energy: -95.537 tors. eta vs tors. theta energy: -197.119 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: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1993.905412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.905412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.842655 (E_RNA) where: Base-Base interactions energy: -1402.232 where: short stacking energy: -599.510 Base-Backbone interact. energy: 4.036 local terms energy: -602.646441 where: bonds (distance) C4'-P energy: -95.772 bonds (distance) P-C4' energy: -128.042 flat angles C4'-P-C4' energy: -132.633 flat angles P-C4'-P energy: -80.845 tors. eta vs tors. theta energy: -165.355 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1899.444011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.444011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.304064 (E_RNA) where: Base-Base interactions energy: -1319.837 where: short stacking energy: -577.591 Base-Backbone interact. energy: 0.149 local terms energy: -588.616180 where: bonds (distance) C4'-P energy: -110.086 bonds (distance) P-C4' energy: -112.589 flat angles C4'-P-C4' energy: -122.586 flat angles P-C4'-P energy: -85.788 tors. eta vs tors. theta energy: -157.567 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -1941.683264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.683264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.198619 (E_RNA) where: Base-Base interactions energy: -1348.186 where: short stacking energy: -556.480 Base-Backbone interact. energy: -0.330 local terms energy: -599.681939 where: bonds (distance) C4'-P energy: -114.042 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -131.138 flat angles P-C4'-P energy: -88.404 tors. eta vs tors. theta energy: -155.988 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1718.694495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.694495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.602892 (E_RNA) where: Base-Base interactions energy: -1225.917 where: short stacking energy: -510.492 Base-Backbone interact. energy: -0.676 local terms energy: -509.009439 where: bonds (distance) C4'-P energy: -101.141 bonds (distance) P-C4' energy: -99.854 flat angles C4'-P-C4' energy: -109.420 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: 16.908 (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: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1488.822086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.822086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.722656 (E_RNA) where: Base-Base interactions energy: -1062.487 where: short stacking energy: -436.844 Base-Backbone interact. energy: 5.091 local terms energy: -458.325690 where: bonds (distance) C4'-P energy: -94.218 bonds (distance) P-C4' energy: -94.394 flat angles C4'-P-C4' energy: -114.590 flat angles P-C4'-P energy: -59.264 tors. eta vs tors. theta energy: -95.860 Dist. restrs. and SS energy: 26.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2371.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.041867 (E_RNA) where: Base-Base interactions energy: -1657.216 where: short stacking energy: -712.205 Base-Backbone interact. energy: -3.084 local terms energy: -717.741938 where: bonds (distance) C4'-P energy: -130.523 bonds (distance) P-C4' energy: -128.189 flat angles C4'-P-C4' energy: -141.491 flat angles P-C4'-P energy: -98.805 tors. eta vs tors. theta energy: -218.734 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2326.982116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.982116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.826081 (E_RNA) where: Base-Base interactions energy: -1597.647 where: short stacking energy: -692.285 Base-Backbone interact. energy: -1.976 local terms energy: -730.202668 where: bonds (distance) C4'-P energy: -124.726 bonds (distance) P-C4' energy: -138.550 flat angles C4'-P-C4' energy: -141.120 flat angles P-C4'-P energy: -100.737 tors. eta vs tors. theta energy: -225.070 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2190.186453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.186453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.671315 (E_RNA) where: Base-Base interactions energy: -1518.156 where: short stacking energy: -653.194 Base-Backbone interact. energy: -0.808 local terms energy: -677.707501 where: bonds (distance) C4'-P energy: -117.646 bonds (distance) P-C4' energy: -117.373 flat angles C4'-P-C4' energy: -143.269 flat angles P-C4'-P energy: -104.773 tors. eta vs tors. theta energy: -194.646 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2207.257467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.257467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.438694 (E_RNA) where: Base-Base interactions energy: -1516.928 where: short stacking energy: -689.481 Base-Backbone interact. energy: -2.019 local terms energy: -692.491721 where: bonds (distance) C4'-P energy: -107.349 bonds (distance) P-C4' energy: -138.213 flat angles C4'-P-C4' energy: -132.936 flat angles P-C4'-P energy: -102.662 tors. eta vs tors. theta energy: -211.332 Dist. restrs. and SS energy: 4.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2072.950215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.950215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.374316 (E_RNA) where: Base-Base interactions energy: -1422.489 where: short stacking energy: -617.739 Base-Backbone interact. energy: -1.145 local terms energy: -653.740423 where: bonds (distance) C4'-P energy: -115.539 bonds (distance) P-C4' energy: -118.271 flat angles C4'-P-C4' energy: -133.258 flat angles P-C4'-P energy: -99.311 tors. eta vs tors. theta energy: -187.361 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1942.456220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.693708 (E_RNA) where: Base-Base interactions energy: -1373.456 where: short stacking energy: -601.089 Base-Backbone interact. energy: -2.373 local terms energy: -573.864781 where: bonds (distance) C4'-P energy: -89.873 bonds (distance) P-C4' energy: -96.757 flat angles C4'-P-C4' energy: -137.750 flat angles P-C4'-P energy: -81.628 tors. eta vs tors. theta energy: -167.856 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1927.626178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.820876 (E_RNA) where: Base-Base interactions energy: -1345.707 where: short stacking energy: -568.783 Base-Backbone interact. energy: 5.689 local terms energy: -591.803566 where: bonds (distance) C4'-P energy: -100.121 bonds (distance) P-C4' energy: -112.413 flat angles C4'-P-C4' energy: -129.742 flat angles P-C4'-P energy: -92.244 tors. eta vs tors. theta energy: -157.284 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1827.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.136666 (E_RNA) where: Base-Base interactions energy: -1248.757 where: short stacking energy: -535.752 Base-Backbone interact. energy: -0.081 local terms energy: -586.298295 where: bonds (distance) C4'-P energy: -114.932 bonds (distance) P-C4' energy: -99.367 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -81.892 tors. eta vs tors. theta energy: -166.154 Dist. restrs. and SS energy: 8.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1643.265029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.265029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.123874 (E_RNA) where: Base-Base interactions energy: -1151.118 where: short stacking energy: -450.148 Base-Backbone interact. energy: -1.158 local terms energy: -508.848089 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -102.527 flat angles C4'-P-C4' energy: -108.281 flat angles P-C4'-P energy: -80.175 tors. eta vs tors. theta energy: -123.684 Dist. restrs. and SS energy: 17.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1512.366449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.366449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.275952 (E_RNA) where: Base-Base interactions energy: -1080.183 where: short stacking energy: -425.652 Base-Backbone interact. energy: -2.409 local terms energy: -457.684340 where: bonds (distance) C4'-P energy: -83.941 bonds (distance) P-C4' energy: -104.127 flat angles C4'-P-C4' energy: -100.621 flat angles P-C4'-P energy: -63.743 tors. eta vs tors. theta energy: -105.252 Dist. restrs. and SS energy: 27.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2358.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.477437 (E_RNA) where: Base-Base interactions energy: -1666.789 where: short stacking energy: -724.746 Base-Backbone interact. energy: 2.694 local terms energy: -703.381985 where: bonds (distance) C4'-P energy: -113.123 bonds (distance) P-C4' energy: -132.002 flat angles C4'-P-C4' energy: -146.721 flat angles P-C4'-P energy: -90.327 tors. eta vs tors. theta energy: -221.210 Dist. restrs. and SS energy: 8.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2326.319163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.319163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.366420 (E_RNA) where: Base-Base interactions energy: -1616.348 where: short stacking energy: -718.402 Base-Backbone interact. energy: -1.753 local terms energy: -713.265456 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -128.735 flat angles C4'-P-C4' energy: -144.806 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -210.766 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2206.475182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.475182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.704066 (E_RNA) where: Base-Base interactions energy: -1518.932 where: short stacking energy: -673.090 Base-Backbone interact. energy: -2.136 local terms energy: -690.636652 where: bonds (distance) C4'-P energy: -134.811 bonds (distance) P-C4' energy: -119.076 flat angles C4'-P-C4' energy: -145.114 flat angles P-C4'-P energy: -83.967 tors. eta vs tors. theta energy: -207.670 Dist. restrs. and SS energy: 5.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2200.788386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.788386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.938677 (E_RNA) where: Base-Base interactions energy: -1514.467 where: short stacking energy: -667.090 Base-Backbone interact. energy: -2.259 local terms energy: -689.212898 where: bonds (distance) C4'-P energy: -114.832 bonds (distance) P-C4' energy: -124.866 flat angles C4'-P-C4' energy: -136.871 flat angles P-C4'-P energy: -105.584 tors. eta vs tors. theta energy: -207.061 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: 5, replica: 6 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2071.833935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.833935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.114297 (E_RNA) where: Base-Base interactions energy: -1428.682 where: short stacking energy: -634.351 Base-Backbone interact. energy: -1.156 local terms energy: -648.275385 where: bonds (distance) C4'-P energy: -111.648 bonds (distance) P-C4' energy: -119.756 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -78.057 tors. eta vs tors. theta energy: -199.166 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1940.639581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.639581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.205193 (E_RNA) where: Base-Base interactions energy: -1360.434 where: short stacking energy: -589.793 Base-Backbone interact. energy: 1.409 local terms energy: -586.180892 where: bonds (distance) C4'-P energy: -104.346 bonds (distance) P-C4' energy: -107.429 flat angles C4'-P-C4' energy: -128.858 flat angles P-C4'-P energy: -77.051 tors. eta vs tors. theta energy: -168.497 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: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1926.668203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.668203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.852114 (E_RNA) where: Base-Base interactions energy: -1361.218 where: short stacking energy: -607.878 Base-Backbone interact. energy: -0.065 local terms energy: -574.568922 where: bonds (distance) C4'-P energy: -115.757 bonds (distance) P-C4' energy: -89.263 flat angles C4'-P-C4' energy: -128.440 flat angles P-C4'-P energy: -75.963 tors. eta vs tors. theta energy: -165.145 Dist. restrs. and SS energy: 9.184 (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: 196 Temperature: 1.250000 Total energy: -1869.233191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.233191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.587934 (E_RNA) where: Base-Base interactions energy: -1318.277 where: short stacking energy: -563.372 Base-Backbone interact. energy: -0.906 local terms energy: -558.404785 where: bonds (distance) C4'-P energy: -98.164 bonds (distance) P-C4' energy: -88.302 flat angles C4'-P-C4' energy: -121.905 flat angles P-C4'-P energy: -85.515 tors. eta vs tors. theta energy: -164.519 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1606.428780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.428780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.231729 (E_RNA) where: Base-Base interactions energy: -1132.092 where: short stacking energy: -471.183 Base-Backbone interact. energy: -0.086 local terms energy: -492.053271 where: bonds (distance) C4'-P energy: -98.867 bonds (distance) P-C4' energy: -87.879 flat angles C4'-P-C4' energy: -113.884 flat angles P-C4'-P energy: -73.326 tors. eta vs tors. theta energy: -118.098 Dist. restrs. and SS energy: 17.803 (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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1496.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.050734 (E_RNA) where: Base-Base interactions energy: -1048.447 where: short stacking energy: -415.649 Base-Backbone interact. energy: 1.785 local terms energy: -478.389316 where: bonds (distance) C4'-P energy: -117.455 bonds (distance) P-C4' energy: -100.981 flat angles C4'-P-C4' energy: -94.663 flat angles P-C4'-P energy: -56.419 tors. eta vs tors. theta energy: -108.871 Dist. restrs. and SS energy: 28.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2342.188691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.188691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.466737 (E_RNA) where: Base-Base interactions energy: -1620.011 where: short stacking energy: -704.814 Base-Backbone interact. energy: -3.271 local terms energy: -726.184132 where: bonds (distance) C4'-P energy: -137.182 bonds (distance) P-C4' energy: -134.975 flat angles C4'-P-C4' energy: -151.415 flat angles P-C4'-P energy: -82.381 tors. eta vs tors. theta energy: -220.232 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: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2350.534215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.534215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.635078 (E_RNA) where: Base-Base interactions energy: -1638.175 where: short stacking energy: -691.103 Base-Backbone interact. energy: 0.306 local terms energy: -716.766325 where: bonds (distance) C4'-P energy: -128.174 bonds (distance) P-C4' energy: -124.386 flat angles C4'-P-C4' energy: -156.436 flat angles P-C4'-P energy: -93.665 tors. eta vs tors. theta energy: -214.105 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2205.814523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.814523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.723652 (E_RNA) where: Base-Base interactions energy: -1537.826 where: short stacking energy: -672.455 Base-Backbone interact. energy: -2.563 local terms energy: -677.334630 where: bonds (distance) C4'-P energy: -121.873 bonds (distance) P-C4' energy: -122.102 flat angles C4'-P-C4' energy: -146.809 flat angles P-C4'-P energy: -83.978 tors. eta vs tors. theta energy: -202.573 Dist. restrs. and SS energy: 11.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2226.708513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.708513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.193787 (E_RNA) where: Base-Base interactions energy: -1540.198 where: short stacking energy: -691.600 Base-Backbone interact. energy: -1.932 local terms energy: -688.063190 where: bonds (distance) C4'-P energy: -124.743 bonds (distance) P-C4' energy: -127.104 flat angles C4'-P-C4' energy: -139.922 flat angles P-C4'-P energy: -82.741 tors. eta vs tors. theta energy: -213.554 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: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2089.396372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.396372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.015066 (E_RNA) where: Base-Base interactions energy: -1479.849 where: short stacking energy: -642.955 Base-Backbone interact. energy: -0.537 local terms energy: -618.629208 where: bonds (distance) C4'-P energy: -111.516 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -133.362 flat angles P-C4'-P energy: -92.237 tors. eta vs tors. theta energy: -182.964 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1973.398211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.398211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.416176 (E_RNA) where: Base-Base interactions energy: -1392.878 where: short stacking energy: -570.273 Base-Backbone interact. energy: 6.485 local terms energy: -592.023366 where: bonds (distance) C4'-P energy: -99.725 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -132.275 flat angles P-C4'-P energy: -87.935 tors. eta vs tors. theta energy: -155.523 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1960.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.044853 (E_RNA) where: Base-Base interactions energy: -1357.324 where: short stacking energy: -571.315 Base-Backbone interact. energy: 1.802 local terms energy: -613.523108 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -123.156 flat angles C4'-P-C4' energy: -133.217 flat angles P-C4'-P energy: -90.078 tors. eta vs tors. theta energy: -158.224 Dist. restrs. and SS energy: 8.314 (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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1847.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.509865 (E_RNA) where: Base-Base interactions energy: -1286.467 where: short stacking energy: -538.345 Base-Backbone interact. energy: 1.178 local terms energy: -572.221378 where: bonds (distance) C4'-P energy: -105.479 bonds (distance) P-C4' energy: -102.700 flat angles C4'-P-C4' energy: -123.312 flat angles P-C4'-P energy: -79.324 tors. eta vs tors. theta energy: -161.406 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1651.385204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.385204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.936185 (E_RNA) where: Base-Base interactions energy: -1144.735 where: short stacking energy: -488.996 Base-Backbone interact. energy: -1.111 local terms energy: -523.090996 where: bonds (distance) C4'-P energy: -99.719 bonds (distance) P-C4' energy: -107.198 flat angles C4'-P-C4' energy: -113.542 flat angles P-C4'-P energy: -69.651 tors. eta vs tors. theta energy: -132.981 Dist. restrs. and SS energy: 17.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1425.061387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.061387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.263619 (E_RNA) where: Base-Base interactions energy: -995.082 where: short stacking energy: -408.616 Base-Backbone interact. energy: -1.569 local terms energy: -446.612449 where: bonds (distance) C4'-P energy: -89.026 bonds (distance) P-C4' energy: -100.198 flat angles C4'-P-C4' energy: -101.023 flat angles P-C4'-P energy: -49.954 tors. eta vs tors. theta energy: -106.411 Dist. restrs. and SS energy: 18.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2355.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.885797 (E_RNA) where: Base-Base interactions energy: -1629.502 where: short stacking energy: -698.446 Base-Backbone interact. energy: -2.892 local terms energy: -728.491944 where: bonds (distance) C4'-P energy: -129.831 bonds (distance) P-C4' energy: -131.619 flat angles C4'-P-C4' energy: -145.628 flat angles P-C4'-P energy: -103.631 tors. eta vs tors. theta energy: -217.783 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2351.275075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.275075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.391875 (E_RNA) where: Base-Base interactions energy: -1622.745 where: short stacking energy: -687.572 Base-Backbone interact. energy: -1.794 local terms energy: -729.853543 where: bonds (distance) C4'-P energy: -127.299 bonds (distance) P-C4' energy: -138.450 flat angles C4'-P-C4' energy: -147.476 flat angles P-C4'-P energy: -105.574 tors. eta vs tors. theta energy: -211.055 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2217.044143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.044143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.836543 (E_RNA) where: Base-Base interactions energy: -1522.901 where: short stacking energy: -653.896 Base-Backbone interact. energy: 1.051 local terms energy: -702.986619 where: bonds (distance) C4'-P energy: -124.659 bonds (distance) P-C4' energy: -121.517 flat angles C4'-P-C4' energy: -151.761 flat angles P-C4'-P energy: -100.239 tors. eta vs tors. theta energy: -204.811 Dist. restrs. and SS energy: 7.792 (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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2162.053442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.053442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.520816 (E_RNA) where: Base-Base interactions energy: -1500.181 where: short stacking energy: -649.651 Base-Backbone interact. energy: -3.338 local terms energy: -664.001916 where: bonds (distance) C4'-P energy: -119.859 bonds (distance) P-C4' energy: -113.853 flat angles C4'-P-C4' energy: -137.118 flat angles P-C4'-P energy: -85.500 tors. eta vs tors. theta energy: -207.672 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: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2071.523767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.523767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.602061 (E_RNA) where: Base-Base interactions energy: -1442.452 where: short stacking energy: -592.314 Base-Backbone interact. energy: -2.154 local terms energy: -636.995725 where: bonds (distance) C4'-P energy: -121.893 bonds (distance) P-C4' energy: -120.134 flat angles C4'-P-C4' energy: -134.702 flat angles P-C4'-P energy: -83.787 tors. eta vs tors. theta energy: -176.479 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1946.429234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.429234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.021026 (E_RNA) where: Base-Base interactions energy: -1378.255 where: short stacking energy: -587.309 Base-Backbone interact. energy: 0.476 local terms energy: -578.242224 where: bonds (distance) C4'-P energy: -112.322 bonds (distance) P-C4' energy: -94.599 flat angles C4'-P-C4' energy: -123.894 flat angles P-C4'-P energy: -84.856 tors. eta vs tors. theta energy: -162.571 Dist. restrs. and SS energy: 9.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1902.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.942053 (E_RNA) where: Base-Base interactions energy: -1304.826 where: short stacking energy: -547.398 Base-Backbone interact. energy: 0.473 local terms energy: -607.589312 where: bonds (distance) C4'-P energy: -119.402 bonds (distance) P-C4' energy: -111.767 flat angles C4'-P-C4' energy: -137.850 flat angles P-C4'-P energy: -74.011 tors. eta vs tors. theta energy: -164.559 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1830.920825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.920825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.569087 (E_RNA) where: Base-Base interactions energy: -1249.521 where: short stacking energy: -502.793 Base-Backbone interact. energy: -1.967 local terms energy: -590.081581 where: bonds (distance) C4'-P energy: -125.874 bonds (distance) P-C4' energy: -110.613 flat angles C4'-P-C4' energy: -107.617 flat angles P-C4'-P energy: -78.524 tors. eta vs tors. theta energy: -167.454 Dist. restrs. and SS energy: 10.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1634.924783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.924783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.141635 (E_RNA) where: Base-Base interactions energy: -1144.349 where: short stacking energy: -463.239 Base-Backbone interact. energy: -1.518 local terms energy: -507.274291 where: bonds (distance) C4'-P energy: -108.318 bonds (distance) P-C4' energy: -99.458 flat angles C4'-P-C4' energy: -113.984 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -120.661 Dist. restrs. and SS energy: 18.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1459.277481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.277481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.712066 (E_RNA) where: Base-Base interactions energy: -1026.030 where: short stacking energy: -436.922 Base-Backbone interact. energy: 2.161 local terms energy: -465.842980 where: bonds (distance) C4'-P energy: -93.369 bonds (distance) P-C4' energy: -101.162 flat angles C4'-P-C4' energy: -106.616 flat angles P-C4'-P energy: -54.567 tors. eta vs tors. theta energy: -110.129 Dist. restrs. and SS energy: 30.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2351.512404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.512404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.441706 (E_RNA) where: Base-Base interactions energy: -1633.905 where: short stacking energy: -704.905 Base-Backbone interact. energy: -2.698 local terms energy: -718.838592 where: bonds (distance) C4'-P energy: -132.543 bonds (distance) P-C4' energy: -126.982 flat angles C4'-P-C4' energy: -138.954 flat angles P-C4'-P energy: -96.803 tors. eta vs tors. theta energy: -223.557 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: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2327.656915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.656915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.203448 (E_RNA) where: Base-Base interactions energy: -1615.839 where: short stacking energy: -710.877 Base-Backbone interact. energy: -3.507 local terms energy: -710.857557 where: bonds (distance) C4'-P energy: -133.381 bonds (distance) P-C4' energy: -132.021 flat angles C4'-P-C4' energy: -149.818 flat angles P-C4'-P energy: -81.857 tors. eta vs tors. theta energy: -213.780 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2176.344990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.344990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.275813 (E_RNA) where: Base-Base interactions energy: -1515.357 where: short stacking energy: -684.389 Base-Backbone interact. energy: 3.037 local terms energy: -669.956580 where: bonds (distance) C4'-P energy: -122.129 bonds (distance) P-C4' energy: -116.815 flat angles C4'-P-C4' energy: -138.348 flat angles P-C4'-P energy: -90.718 tors. eta vs tors. theta energy: -201.945 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2134.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.920039 (E_RNA) where: Base-Base interactions energy: -1505.182 where: short stacking energy: -664.599 Base-Backbone interact. energy: 1.139 local terms energy: -639.876518 where: bonds (distance) C4'-P energy: -116.799 bonds (distance) P-C4' energy: -123.128 flat angles C4'-P-C4' energy: -125.828 flat angles P-C4'-P energy: -85.292 tors. eta vs tors. theta energy: -188.828 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2151.667077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.667077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.017142 (E_RNA) where: Base-Base interactions energy: -1470.072 where: short stacking energy: -648.087 Base-Backbone interact. energy: -2.158 local terms energy: -687.786851 where: bonds (distance) C4'-P energy: -129.545 bonds (distance) P-C4' energy: -125.839 flat angles C4'-P-C4' energy: -141.965 flat angles P-C4'-P energy: -86.090 tors. eta vs tors. theta energy: -204.349 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1943.512932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.512932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.913787 (E_RNA) where: Base-Base interactions energy: -1357.786 where: short stacking energy: -557.976 Base-Backbone interact. energy: -2.965 local terms energy: -586.163398 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -102.364 flat angles C4'-P-C4' energy: -134.527 flat angles P-C4'-P energy: -91.396 tors. eta vs tors. theta energy: -149.820 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -1897.876185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.876185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.739491 (E_RNA) where: Base-Base interactions energy: -1326.422 where: short stacking energy: -545.611 Base-Backbone interact. energy: -0.743 local terms energy: -583.573992 where: bonds (distance) C4'-P energy: -112.780 bonds (distance) P-C4' energy: -105.308 flat angles C4'-P-C4' energy: -116.666 flat angles P-C4'-P energy: -82.206 tors. eta vs tors. theta energy: -166.614 Dist. restrs. and SS energy: 12.863 (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: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1832.885473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.885473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.552983 (E_RNA) where: Base-Base interactions energy: -1277.662 where: short stacking energy: -544.188 Base-Backbone interact. energy: -0.733 local terms energy: -570.158088 where: bonds (distance) C4'-P energy: -102.634 bonds (distance) P-C4' energy: -111.150 flat angles C4'-P-C4' energy: -119.028 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -161.210 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1618.557495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.557495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.877001 (E_RNA) where: Base-Base interactions energy: -1134.931 where: short stacking energy: -457.528 Base-Backbone interact. energy: 1.376 local terms energy: -499.321970 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -104.892 flat angles C4'-P-C4' energy: -109.388 flat angles P-C4'-P energy: -70.199 tors. eta vs tors. theta energy: -114.447 Dist. restrs. and SS energy: 14.320 (S_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: 199 Temperature: 1.350000 Total energy: -1425.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.056429 (E_RNA) where: Base-Base interactions energy: -962.710 where: short stacking energy: -396.250 Base-Backbone interact. energy: 0.043 local terms energy: -494.389273 where: bonds (distance) C4'-P energy: -109.455 bonds (distance) P-C4' energy: -117.672 flat angles C4'-P-C4' energy: -105.948 flat angles P-C4'-P energy: -51.585 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 31.916 (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: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2363.992005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.992005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.733556 (E_RNA) where: Base-Base interactions energy: -1640.224 where: short stacking energy: -687.718 Base-Backbone interact. energy: -2.697 local terms energy: -725.813168 where: bonds (distance) C4'-P energy: -137.009 bonds (distance) P-C4' energy: -120.842 flat angles C4'-P-C4' energy: -146.940 flat angles P-C4'-P energy: -102.789 tors. eta vs tors. theta energy: -218.234 Dist. restrs. and SS energy: 4.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2301.670081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.670081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.500688 (E_RNA) where: Base-Base interactions energy: -1599.063 where: short stacking energy: -692.696 Base-Backbone interact. energy: -0.484 local terms energy: -705.953379 where: bonds (distance) C4'-P energy: -116.746 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -148.852 flat angles P-C4'-P energy: -102.053 tors. eta vs tors. theta energy: -209.582 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2198.039368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.039368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.292406 (E_RNA) where: Base-Base interactions energy: -1546.197 where: short stacking energy: -651.316 Base-Backbone interact. energy: -1.086 local terms energy: -660.009056 where: bonds (distance) C4'-P energy: -106.842 bonds (distance) P-C4' energy: -137.987 flat angles C4'-P-C4' energy: -137.897 flat angles P-C4'-P energy: -86.804 tors. eta vs tors. theta energy: -190.479 Dist. restrs. and SS energy: 9.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2156.491843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.491843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.990794 (E_RNA) where: Base-Base interactions energy: -1497.437 where: short stacking energy: -660.137 Base-Backbone interact. energy: 2.701 local terms energy: -666.255113 where: bonds (distance) C4'-P energy: -112.475 bonds (distance) P-C4' energy: -121.316 flat angles C4'-P-C4' energy: -137.965 flat angles P-C4'-P energy: -99.265 tors. eta vs tors. theta energy: -195.235 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2138.026874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.026874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.638422 (E_RNA) where: Base-Base interactions energy: -1458.564 where: short stacking energy: -623.195 Base-Backbone interact. energy: -3.678 local terms energy: -681.396461 where: bonds (distance) C4'-P energy: -132.928 bonds (distance) P-C4' energy: -122.360 flat angles C4'-P-C4' energy: -135.653 flat angles P-C4'-P energy: -100.949 tors. eta vs tors. theta energy: -189.506 Dist. restrs. and SS energy: 5.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1963.409789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.409789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.338288 (E_RNA) where: Base-Base interactions energy: -1381.243 where: short stacking energy: -581.174 Base-Backbone interact. energy: -0.905 local terms energy: -589.189554 where: bonds (distance) C4'-P energy: -99.661 bonds (distance) P-C4' energy: -110.343 flat angles C4'-P-C4' energy: -120.131 flat angles P-C4'-P energy: -89.779 tors. eta vs tors. theta energy: -169.274 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: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1893.960338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.960338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.413146 (E_RNA) where: Base-Base interactions energy: -1348.187 where: short stacking energy: -598.161 Base-Backbone interact. energy: -2.186 local terms energy: -553.040159 where: bonds (distance) C4'-P energy: -93.858 bonds (distance) P-C4' energy: -98.305 flat angles C4'-P-C4' energy: -120.544 flat angles P-C4'-P energy: -79.226 tors. eta vs tors. theta energy: -161.108 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -1826.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.710302 (E_RNA) where: Base-Base interactions energy: -1266.986 where: short stacking energy: -538.600 Base-Backbone interact. energy: 0.420 local terms energy: -572.145043 where: bonds (distance) C4'-P energy: -87.850 bonds (distance) P-C4' energy: -119.813 flat angles C4'-P-C4' energy: -122.602 flat angles P-C4'-P energy: -77.553 tors. eta vs tors. theta energy: -164.327 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: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1617.623283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.623283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.049345 (E_RNA) where: Base-Base interactions energy: -1104.591 where: short stacking energy: -453.794 Base-Backbone interact. energy: 5.698 local terms energy: -537.156314 where: bonds (distance) C4'-P energy: -107.551 bonds (distance) P-C4' energy: -114.079 flat angles C4'-P-C4' energy: -120.521 flat angles P-C4'-P energy: -62.261 tors. eta vs tors. theta energy: -132.743 Dist. restrs. and SS energy: 18.426 (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: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1445.551093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.551093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.574100 (E_RNA) where: Base-Base interactions energy: -988.664 where: short stacking energy: -404.936 Base-Backbone interact. energy: 1.912 local terms energy: -489.822136 where: bonds (distance) C4'-P energy: -101.716 bonds (distance) P-C4' energy: -89.988 flat angles C4'-P-C4' energy: -112.593 flat angles P-C4'-P energy: -74.274 tors. eta vs tors. theta energy: -111.251 Dist. restrs. and SS energy: 31.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2368.083083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.083083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.885909 (E_RNA) where: Base-Base interactions energy: -1645.896 where: short stacking energy: -711.329 Base-Backbone interact. energy: -1.136 local terms energy: -727.854303 where: bonds (distance) C4'-P energy: -127.193 bonds (distance) P-C4' energy: -142.037 flat angles C4'-P-C4' energy: -144.107 flat angles P-C4'-P energy: -93.058 tors. eta vs tors. theta energy: -221.459 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2301.057328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.057328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.787867 (E_RNA) where: Base-Base interactions energy: -1583.650 where: short stacking energy: -683.453 Base-Backbone interact. energy: -1.427 local terms energy: -719.711401 where: bonds (distance) C4'-P energy: -130.510 bonds (distance) P-C4' energy: -121.953 flat angles C4'-P-C4' energy: -150.471 flat angles P-C4'-P energy: -104.378 tors. eta vs tors. theta energy: -212.400 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2212.994056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.994056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.521649 (E_RNA) where: Base-Base interactions energy: -1563.044 where: short stacking energy: -695.319 Base-Backbone interact. energy: 0.168 local terms energy: -658.645659 where: bonds (distance) C4'-P energy: -111.400 bonds (distance) P-C4' energy: -120.536 flat angles C4'-P-C4' energy: -133.259 flat angles P-C4'-P energy: -88.641 tors. eta vs tors. theta energy: -204.809 Dist. restrs. and SS energy: 8.528 (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: 201 Temperature: 1.050000 Total energy: -2153.642107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.642107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.507045 (E_RNA) where: Base-Base interactions energy: -1506.175 where: short stacking energy: -667.101 Base-Backbone interact. energy: -1.713 local terms energy: -651.619669 where: bonds (distance) C4'-P energy: -118.842 bonds (distance) P-C4' energy: -106.407 flat angles C4'-P-C4' energy: -138.498 flat angles P-C4'-P energy: -86.658 tors. eta vs tors. theta energy: -201.215 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2088.759878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.759878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.492472 (E_RNA) where: Base-Base interactions energy: -1436.564 where: short stacking energy: -617.157 Base-Backbone interact. energy: -1.037 local terms energy: -657.891777 where: bonds (distance) C4'-P energy: -114.454 bonds (distance) P-C4' energy: -125.805 flat angles C4'-P-C4' energy: -133.688 flat angles P-C4'-P energy: -86.988 tors. eta vs tors. theta energy: -196.957 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1963.710571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.710571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.806356 (E_RNA) where: Base-Base interactions energy: -1377.133 where: short stacking energy: -610.459 Base-Backbone interact. energy: -2.763 local terms energy: -591.910081 where: bonds (distance) C4'-P energy: -102.394 bonds (distance) P-C4' energy: -103.683 flat angles C4'-P-C4' energy: -120.369 flat angles P-C4'-P energy: -84.184 tors. eta vs tors. theta energy: -181.280 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1903.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.088584 (E_RNA) where: Base-Base interactions energy: -1331.860 where: short stacking energy: -569.111 Base-Backbone interact. energy: 1.182 local terms energy: -583.410525 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -116.961 flat angles C4'-P-C4' energy: -122.041 flat angles P-C4'-P energy: -80.668 tors. eta vs tors. theta energy: -155.303 Dist. restrs. and SS energy: 10.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1825.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.325320 (E_RNA) where: Base-Base interactions energy: -1285.858 where: short stacking energy: -551.506 Base-Backbone interact. energy: -1.963 local terms energy: -550.503862 where: bonds (distance) C4'-P energy: -101.635 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -125.845 flat angles P-C4'-P energy: -67.362 tors. eta vs tors. theta energy: -157.298 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1609.442703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.442703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.764583 (E_RNA) where: Base-Base interactions energy: -1128.304 where: short stacking energy: -486.448 Base-Backbone interact. energy: 1.745 local terms energy: -503.205742 where: bonds (distance) C4'-P energy: -86.754 bonds (distance) P-C4' energy: -102.484 flat angles C4'-P-C4' energy: -112.141 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -130.895 Dist. restrs. and SS energy: 20.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1482.995384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.995384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.090143 (E_RNA) where: Base-Base interactions energy: -1063.961 where: short stacking energy: -418.216 Base-Backbone interact. energy: -2.707 local terms energy: -442.421488 where: bonds (distance) C4'-P energy: -75.179 bonds (distance) P-C4' energy: -104.169 flat angles C4'-P-C4' energy: -117.198 flat angles P-C4'-P energy: -45.089 tors. eta vs tors. theta energy: -100.786 Dist. restrs. and SS energy: 26.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2384.883736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.883736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.342089 (E_RNA) where: Base-Base interactions energy: -1658.087 where: short stacking energy: -721.112 Base-Backbone interact. energy: -2.021 local terms energy: -730.234021 where: bonds (distance) C4'-P energy: -130.954 bonds (distance) P-C4' energy: -138.728 flat angles C4'-P-C4' energy: -146.575 flat angles P-C4'-P energy: -91.720 tors. eta vs tors. theta energy: -222.257 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2285.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.405607 (E_RNA) where: Base-Base interactions energy: -1608.689 where: short stacking energy: -690.674 Base-Backbone interact. energy: -0.174 local terms energy: -679.542923 where: bonds (distance) C4'-P energy: -112.546 bonds (distance) P-C4' energy: -116.276 flat angles C4'-P-C4' energy: -148.034 flat angles P-C4'-P energy: -90.427 tors. eta vs tors. theta energy: -212.261 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2189.210289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.962561 (E_RNA) where: Base-Base interactions energy: -1524.819 where: short stacking energy: -674.664 Base-Backbone interact. energy: 1.613 local terms energy: -673.756487 where: bonds (distance) C4'-P energy: -106.478 bonds (distance) P-C4' energy: -124.750 flat angles C4'-P-C4' energy: -144.633 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -195.390 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2144.376532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.376532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.866438 (E_RNA) where: Base-Base interactions energy: -1502.906 where: short stacking energy: -641.456 Base-Backbone interact. energy: -1.903 local terms energy: -651.057573 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -122.280 flat angles C4'-P-C4' energy: -136.067 flat angles P-C4'-P energy: -89.150 tors. eta vs tors. theta energy: -188.440 Dist. restrs. and SS energy: 11.490 (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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2103.369832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.369832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.660561 (E_RNA) where: Base-Base interactions energy: -1467.580 where: short stacking energy: -647.486 Base-Backbone interact. energy: -1.068 local terms energy: -643.012945 where: bonds (distance) C4'-P energy: -118.893 bonds (distance) P-C4' energy: -110.516 flat angles C4'-P-C4' energy: -140.913 flat angles P-C4'-P energy: -82.429 tors. eta vs tors. theta energy: -190.262 Dist. restrs. and SS energy: 8.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1992.692727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.692727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.442097 (E_RNA) where: Base-Base interactions energy: -1371.883 where: short stacking energy: -590.304 Base-Backbone interact. energy: -0.443 local terms energy: -627.115972 where: bonds (distance) C4'-P energy: -115.608 bonds (distance) P-C4' energy: -119.895 flat angles C4'-P-C4' energy: -128.967 flat angles P-C4'-P energy: -86.929 tors. eta vs tors. theta energy: -175.717 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1931.068968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.068968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.252709 (E_RNA) where: Base-Base interactions energy: -1364.017 where: short stacking energy: -564.501 Base-Backbone interact. energy: 0.254 local terms energy: -578.490007 where: bonds (distance) C4'-P energy: -100.706 bonds (distance) P-C4' energy: -105.701 flat angles C4'-P-C4' energy: -134.100 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -159.661 Dist. restrs. and SS energy: 11.184 (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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1798.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.796489 (E_RNA) where: Base-Base interactions energy: -1232.718 where: short stacking energy: -499.911 Base-Backbone interact. energy: 3.848 local terms energy: -581.926721 where: bonds (distance) C4'-P energy: -114.186 bonds (distance) P-C4' energy: -116.923 flat angles C4'-P-C4' energy: -121.163 flat angles P-C4'-P energy: -86.802 tors. eta vs tors. theta energy: -142.852 Dist. restrs. and SS energy: 12.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1522.183761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.183761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.458987 (E_RNA) where: Base-Base interactions energy: -1080.463 where: short stacking energy: -443.256 Base-Backbone interact. energy: -2.092 local terms energy: -461.903828 where: bonds (distance) C4'-P energy: -82.922 bonds (distance) P-C4' energy: -96.380 flat angles C4'-P-C4' energy: -117.250 flat angles P-C4'-P energy: -51.247 tors. eta vs tors. theta energy: -114.105 Dist. restrs. and SS energy: 22.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1543.573452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.133211 (E_RNA) where: Base-Base interactions energy: -1063.572 where: short stacking energy: -457.898 Base-Backbone interact. energy: 4.583 local terms energy: -502.144187 where: bonds (distance) C4'-P energy: -97.638 bonds (distance) P-C4' energy: -96.038 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -70.036 tors. eta vs tors. theta energy: -122.002 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2360.839947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.839947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.596627 (E_RNA) where: Base-Base interactions energy: -1654.041 where: short stacking energy: -705.151 Base-Backbone interact. energy: -4.293 local terms energy: -708.262928 where: bonds (distance) C4'-P energy: -118.543 bonds (distance) P-C4' energy: -129.969 flat angles C4'-P-C4' energy: -156.028 flat angles P-C4'-P energy: -88.671 tors. eta vs tors. theta energy: -215.051 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: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2300.456018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.456018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.691430 (E_RNA) where: Base-Base interactions energy: -1592.393 where: short stacking energy: -688.703 Base-Backbone interact. energy: -2.293 local terms energy: -710.005491 where: bonds (distance) C4'-P energy: -120.378 bonds (distance) P-C4' energy: -133.272 flat angles C4'-P-C4' energy: -158.254 flat angles P-C4'-P energy: -91.536 tors. eta vs tors. theta energy: -206.564 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2182.453888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.453888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.251459 (E_RNA) where: Base-Base interactions energy: -1519.680 where: short stacking energy: -667.949 Base-Backbone interact. energy: 0.431 local terms energy: -670.001779 where: bonds (distance) C4'-P energy: -124.133 bonds (distance) P-C4' energy: -117.925 flat angles C4'-P-C4' energy: -140.858 flat angles P-C4'-P energy: -90.237 tors. eta vs tors. theta energy: -196.848 Dist. restrs. and SS energy: 6.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2202.951363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.951363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.174173 (E_RNA) where: Base-Base interactions energy: -1540.281 where: short stacking energy: -668.644 Base-Backbone interact. energy: 2.181 local terms energy: -675.073717 where: bonds (distance) C4'-P energy: -122.726 bonds (distance) P-C4' energy: -116.596 flat angles C4'-P-C4' energy: -146.468 flat angles P-C4'-P energy: -88.672 tors. eta vs tors. theta energy: -200.611 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2089.545136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.545136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.557791 (E_RNA) where: Base-Base interactions energy: -1464.110 where: short stacking energy: -641.807 Base-Backbone interact. energy: 0.815 local terms energy: -631.263484 where: bonds (distance) C4'-P energy: -115.440 bonds (distance) P-C4' energy: -106.170 flat angles C4'-P-C4' energy: -129.729 flat angles P-C4'-P energy: -86.995 tors. eta vs tors. theta energy: -192.930 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: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1983.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.055427 (E_RNA) where: Base-Base interactions energy: -1410.447 where: short stacking energy: -609.167 Base-Backbone interact. energy: 6.769 local terms energy: -585.376591 where: bonds (distance) C4'-P energy: -97.264 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -119.902 flat angles P-C4'-P energy: -84.313 tors. eta vs tors. theta energy: -177.224 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -1917.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.489620 (E_RNA) where: Base-Base interactions energy: -1366.986 where: short stacking energy: -604.977 Base-Backbone interact. energy: 0.694 local terms energy: -562.197404 where: bonds (distance) C4'-P energy: -100.724 bonds (distance) P-C4' energy: -97.313 flat angles C4'-P-C4' energy: -123.431 flat angles P-C4'-P energy: -70.938 tors. eta vs tors. theta energy: -169.790 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1764.575517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.575517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.277803 (E_RNA) where: Base-Base interactions energy: -1226.067 where: short stacking energy: -530.411 Base-Backbone interact. energy: -3.197 local terms energy: -548.013642 where: bonds (distance) C4'-P energy: -101.700 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -110.696 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -138.781 Dist. restrs. and SS energy: 12.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1539.322430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.322430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.174601 (E_RNA) where: Base-Base interactions energy: -1067.277 where: short stacking energy: -448.415 Base-Backbone interact. energy: 0.296 local terms energy: -501.193248 where: bonds (distance) C4'-P energy: -99.557 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -107.308 flat angles P-C4'-P energy: -58.176 tors. eta vs tors. theta energy: -131.266 Dist. restrs. and SS energy: 28.852 (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: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1542.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.938046 (E_RNA) where: Base-Base interactions energy: -1089.758 where: short stacking energy: -426.119 Base-Backbone interact. energy: -1.402 local terms energy: -465.778194 where: bonds (distance) C4'-P energy: -98.188 bonds (distance) P-C4' energy: -102.831 flat angles C4'-P-C4' energy: -114.098 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -107.775 Dist. restrs. and SS energy: 14.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2356.073457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.073457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.857882 (E_RNA) where: Base-Base interactions energy: -1641.812 where: short stacking energy: -725.926 Base-Backbone interact. energy: -3.216 local terms energy: -718.830034 where: bonds (distance) C4'-P energy: -131.956 bonds (distance) P-C4' energy: -133.465 flat angles C4'-P-C4' energy: -145.157 flat angles P-C4'-P energy: -92.481 tors. eta vs tors. theta energy: -215.771 Dist. restrs. and SS energy: 7.784 (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: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2284.583118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.583118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.164090 (E_RNA) where: Base-Base interactions energy: -1605.797 where: short stacking energy: -676.997 Base-Backbone interact. energy: -5.227 local terms energy: -679.140155 where: bonds (distance) C4'-P energy: -110.999 bonds (distance) P-C4' energy: -129.811 flat angles C4'-P-C4' energy: -143.430 flat angles P-C4'-P energy: -84.357 tors. eta vs tors. theta energy: -210.542 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: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2286.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.332263 (E_RNA) where: Base-Base interactions energy: -1572.829 where: short stacking energy: -680.670 Base-Backbone interact. energy: -2.088 local terms energy: -723.416081 where: bonds (distance) C4'-P energy: -139.030 bonds (distance) P-C4' energy: -129.273 flat angles C4'-P-C4' energy: -162.516 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -203.985 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2152.064232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.064232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.439847 (E_RNA) where: Base-Base interactions energy: -1523.471 where: short stacking energy: -670.187 Base-Backbone interact. energy: -3.237 local terms energy: -632.731687 where: bonds (distance) C4'-P energy: -98.279 bonds (distance) P-C4' energy: -133.407 flat angles C4'-P-C4' energy: -131.080 flat angles P-C4'-P energy: -72.267 tors. eta vs tors. theta energy: -197.700 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: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2054.493842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.493842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.997550 (E_RNA) where: Base-Base interactions energy: -1438.120 where: short stacking energy: -620.034 Base-Backbone interact. energy: 0.722 local terms energy: -623.599829 where: bonds (distance) C4'-P energy: -119.420 bonds (distance) P-C4' energy: -117.070 flat angles C4'-P-C4' energy: -114.257 flat angles P-C4'-P energy: -87.560 tors. eta vs tors. theta energy: -185.293 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1996.218236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.218236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.885657 (E_RNA) where: Base-Base interactions energy: -1392.474 where: short stacking energy: -583.369 Base-Backbone interact. energy: -2.957 local terms energy: -608.454184 where: bonds (distance) C4'-P energy: -113.416 bonds (distance) P-C4' energy: -105.200 flat angles C4'-P-C4' energy: -133.537 flat angles P-C4'-P energy: -86.242 tors. eta vs tors. theta energy: -170.059 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: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1877.788470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.788470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.904778 (E_RNA) where: Base-Base interactions energy: -1302.077 where: short stacking energy: -544.468 Base-Backbone interact. energy: 1.434 local terms energy: -588.261384 where: bonds (distance) C4'-P energy: -100.288 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -126.528 flat angles P-C4'-P energy: -83.940 tors. eta vs tors. theta energy: -151.349 Dist. restrs. and SS energy: 11.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1772.738008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.738008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.837392 (E_RNA) where: Base-Base interactions energy: -1242.176 where: short stacking energy: -499.757 Base-Backbone interact. energy: 0.494 local terms energy: -543.155537 where: bonds (distance) C4'-P energy: -107.012 bonds (distance) P-C4' energy: -102.021 flat angles C4'-P-C4' energy: -126.079 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -132.723 Dist. restrs. and SS energy: 12.099 (S_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: 204 Temperature: 1.300000 Total energy: -1645.603284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.603284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.577242 (E_RNA) where: Base-Base interactions energy: -1149.489 where: short stacking energy: -453.259 Base-Backbone interact. energy: 1.808 local terms energy: -505.896774 where: bonds (distance) C4'-P energy: -94.135 bonds (distance) P-C4' energy: -98.165 flat angles C4'-P-C4' energy: -115.692 flat angles P-C4'-P energy: -71.237 tors. eta vs tors. theta energy: -126.667 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1489.137484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.137484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.665569 (E_RNA) where: Base-Base interactions energy: -1033.570 where: short stacking energy: -437.720 Base-Backbone interact. energy: 0.071 local terms energy: -487.166539 where: bonds (distance) C4'-P energy: -96.100 bonds (distance) P-C4' energy: -110.777 flat angles C4'-P-C4' energy: -105.950 flat angles P-C4'-P energy: -66.374 tors. eta vs tors. theta energy: -107.965 Dist. restrs. and SS energy: 31.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2360.772943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.772943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.137777 (E_RNA) where: Base-Base interactions energy: -1637.535 where: short stacking energy: -723.405 Base-Backbone interact. energy: -3.515 local terms energy: -725.088241 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -140.539 flat angles C4'-P-C4' energy: -144.620 flat angles P-C4'-P energy: -105.467 tors. eta vs tors. theta energy: -218.294 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: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2304.897465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.897465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.990962 (E_RNA) where: Base-Base interactions energy: -1596.066 where: short stacking energy: -688.186 Base-Backbone interact. energy: -0.507 local terms energy: -719.418387 where: bonds (distance) C4'-P energy: -135.759 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -151.088 flat angles P-C4'-P energy: -97.442 tors. eta vs tors. theta energy: -208.160 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2211.236998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.236998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.843326 (E_RNA) where: Base-Base interactions energy: -1539.642 where: short stacking energy: -644.307 Base-Backbone interact. energy: 1.169 local terms energy: -677.369942 where: bonds (distance) C4'-P energy: -127.756 bonds (distance) P-C4' energy: -115.393 flat angles C4'-P-C4' energy: -152.941 flat angles P-C4'-P energy: -88.549 tors. eta vs tors. theta energy: -192.731 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2112.523149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.523149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.502805 (E_RNA) where: Base-Base interactions energy: -1446.629 where: short stacking energy: -614.770 Base-Backbone interact. energy: -1.317 local terms energy: -668.556442 where: bonds (distance) C4'-P energy: -123.073 bonds (distance) P-C4' energy: -137.995 flat angles C4'-P-C4' energy: -132.320 flat angles P-C4'-P energy: -95.254 tors. eta vs tors. theta energy: -179.914 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2100.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.813311 (E_RNA) where: Base-Base interactions energy: -1451.241 where: short stacking energy: -645.917 Base-Backbone interact. energy: -1.982 local terms energy: -653.590142 where: bonds (distance) C4'-P energy: -99.315 bonds (distance) P-C4' energy: -129.610 flat angles C4'-P-C4' energy: -127.390 flat angles P-C4'-P energy: -95.092 tors. eta vs tors. theta energy: -202.183 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1952.257063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.257063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.374729 (E_RNA) where: Base-Base interactions energy: -1361.341 where: short stacking energy: -548.043 Base-Backbone interact. energy: -0.337 local terms energy: -596.697553 where: bonds (distance) C4'-P energy: -119.862 bonds (distance) P-C4' energy: -126.733 flat angles C4'-P-C4' energy: -125.022 flat angles P-C4'-P energy: -81.599 tors. eta vs tors. theta energy: -143.482 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: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1876.854836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.854836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.794144 (E_RNA) where: Base-Base interactions energy: -1331.767 where: short stacking energy: -572.270 Base-Backbone interact. energy: 0.474 local terms energy: -558.501655 where: bonds (distance) C4'-P energy: -92.885 bonds (distance) P-C4' energy: -105.820 flat angles C4'-P-C4' energy: -118.340 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -158.988 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1793.263324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.263324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.550116 (E_RNA) where: Base-Base interactions energy: -1268.679 where: short stacking energy: -552.325 Base-Backbone interact. energy: 4.688 local terms energy: -539.558420 where: bonds (distance) C4'-P energy: -87.116 bonds (distance) P-C4' energy: -105.404 flat angles C4'-P-C4' energy: -122.305 flat angles P-C4'-P energy: -77.503 tors. eta vs tors. theta energy: -147.231 Dist. restrs. and SS energy: 10.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1676.028774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.028774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.228974 (E_RNA) where: Base-Base interactions energy: -1157.633 where: short stacking energy: -440.551 Base-Backbone interact. energy: 2.636 local terms energy: -531.231572 where: bonds (distance) C4'-P energy: -91.092 bonds (distance) P-C4' energy: -112.762 flat angles C4'-P-C4' energy: -115.482 flat angles P-C4'-P energy: -81.612 tors. eta vs tors. theta energy: -130.284 Dist. restrs. and SS energy: 10.200 (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: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1480.792684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.792684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.099560 (E_RNA) where: Base-Base interactions energy: -1025.011 where: short stacking energy: -428.953 Base-Backbone interact. energy: -0.331 local terms energy: -475.757945 where: bonds (distance) C4'-P energy: -99.150 bonds (distance) P-C4' energy: -115.925 flat angles C4'-P-C4' energy: -114.555 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -109.729 Dist. restrs. and SS energy: 20.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2359.747823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.747823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.285142 (E_RNA) where: Base-Base interactions energy: -1643.250 where: short stacking energy: -700.345 Base-Backbone interact. energy: -4.588 local terms energy: -717.446771 where: bonds (distance) C4'-P energy: -129.456 bonds (distance) P-C4' energy: -117.941 flat angles C4'-P-C4' energy: -152.781 flat angles P-C4'-P energy: -101.189 tors. eta vs tors. theta energy: -216.080 Dist. restrs. and SS energy: 5.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2317.751483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.751483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.251958 (E_RNA) where: Base-Base interactions energy: -1613.912 where: short stacking energy: -705.654 Base-Backbone interact. energy: 0.687 local terms energy: -713.027317 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -134.604 flat angles C4'-P-C4' energy: -148.837 flat angles P-C4'-P energy: -101.062 tors. eta vs tors. theta energy: -209.257 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2258.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.820553 (E_RNA) where: Base-Base interactions energy: -1571.164 where: short stacking energy: -706.826 Base-Backbone interact. energy: -0.101 local terms energy: -691.555911 where: bonds (distance) C4'-P energy: -120.315 bonds (distance) P-C4' energy: -121.276 flat angles C4'-P-C4' energy: -143.288 flat angles P-C4'-P energy: -99.443 tors. eta vs tors. theta energy: -207.234 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: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2115.649398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.649398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.222763 (E_RNA) where: Base-Base interactions energy: -1469.646 where: short stacking energy: -649.700 Base-Backbone interact. energy: 3.194 local terms energy: -658.771599 where: bonds (distance) C4'-P energy: -124.688 bonds (distance) P-C4' energy: -113.014 flat angles C4'-P-C4' energy: -146.327 flat angles P-C4'-P energy: -85.506 tors. eta vs tors. theta energy: -189.236 Dist. restrs. and SS energy: 9.573 (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: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2090.229801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.229801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.233927 (E_RNA) where: Base-Base interactions energy: -1483.538 where: short stacking energy: -639.280 Base-Backbone interact. energy: -2.039 local terms energy: -611.656748 where: bonds (distance) C4'-P energy: -101.090 bonds (distance) P-C4' energy: -122.584 flat angles C4'-P-C4' energy: -131.911 flat angles P-C4'-P energy: -82.173 tors. eta vs tors. theta energy: -173.899 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2008.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.073456 (E_RNA) where: Base-Base interactions energy: -1383.330 where: short stacking energy: -593.913 Base-Backbone interact. energy: 3.905 local terms energy: -636.648625 where: bonds (distance) C4'-P energy: -116.871 bonds (distance) P-C4' energy: -110.231 flat angles C4'-P-C4' energy: -131.736 flat angles P-C4'-P energy: -98.849 tors. eta vs tors. theta energy: -178.962 Dist. restrs. and SS energy: 7.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1855.667391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.667391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.067499 (E_RNA) where: Base-Base interactions energy: -1296.054 where: short stacking energy: -560.327 Base-Backbone interact. energy: -1.533 local terms energy: -566.480440 where: bonds (distance) C4'-P energy: -110.484 bonds (distance) P-C4' energy: -100.382 flat angles C4'-P-C4' energy: -123.526 flat angles P-C4'-P energy: -64.246 tors. eta vs tors. theta energy: -167.842 Dist. restrs. and SS energy: 8.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1857.039021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.039021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.091935 (E_RNA) where: Base-Base interactions energy: -1292.014 where: short stacking energy: -559.596 Base-Backbone interact. energy: 0.210 local terms energy: -573.288035 where: bonds (distance) C4'-P energy: -96.710 bonds (distance) P-C4' energy: -104.084 flat angles C4'-P-C4' energy: -123.537 flat angles P-C4'-P energy: -80.185 tors. eta vs tors. theta energy: -168.773 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1639.423205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.423205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.633292 (E_RNA) where: Base-Base interactions energy: -1178.578 where: short stacking energy: -468.373 Base-Backbone interact. energy: 3.043 local terms energy: -479.098312 where: bonds (distance) C4'-P energy: -79.035 bonds (distance) P-C4' energy: -99.273 flat angles C4'-P-C4' energy: -108.470 flat angles P-C4'-P energy: -71.482 tors. eta vs tors. theta energy: -120.840 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: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1492.056088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.056088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.107895 (E_RNA) where: Base-Base interactions energy: -1036.033 where: short stacking energy: -426.689 Base-Backbone interact. energy: -2.435 local terms energy: -480.640354 where: bonds (distance) C4'-P energy: -90.685 bonds (distance) P-C4' energy: -107.868 flat angles C4'-P-C4' energy: -106.260 flat angles P-C4'-P energy: -65.008 tors. eta vs tors. theta energy: -110.819 Dist. restrs. and SS energy: 27.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2381.485229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.485229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.122245 (E_RNA) where: Base-Base interactions energy: -1638.244 where: short stacking energy: -721.570 Base-Backbone interact. energy: -2.762 local terms energy: -748.115961 where: bonds (distance) C4'-P energy: -136.070 bonds (distance) P-C4' energy: -137.178 flat angles C4'-P-C4' energy: -148.557 flat angles P-C4'-P energy: -100.897 tors. eta vs tors. theta energy: -225.413 Dist. restrs. and SS energy: 7.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2287.629017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.629017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.112007 (E_RNA) where: Base-Base interactions energy: -1595.864 where: short stacking energy: -695.183 Base-Backbone interact. energy: 1.867 local terms energy: -701.115053 where: bonds (distance) C4'-P energy: -114.324 bonds (distance) P-C4' energy: -134.154 flat angles C4'-P-C4' energy: -147.424 flat angles P-C4'-P energy: -97.119 tors. eta vs tors. theta energy: -208.094 Dist. restrs. and SS energy: 7.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2255.805640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.805640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.869857 (E_RNA) where: Base-Base interactions energy: -1573.546 where: short stacking energy: -688.840 Base-Backbone interact. energy: -2.803 local terms energy: -686.520645 where: bonds (distance) C4'-P energy: -123.542 bonds (distance) P-C4' energy: -128.224 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -198.573 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2190.322971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.322971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.927552 (E_RNA) where: Base-Base interactions energy: -1521.718 where: short stacking energy: -655.829 Base-Backbone interact. energy: -2.329 local terms energy: -673.880826 where: bonds (distance) C4'-P energy: -113.339 bonds (distance) P-C4' energy: -134.872 flat angles C4'-P-C4' energy: -135.114 flat angles P-C4'-P energy: -92.520 tors. eta vs tors. theta energy: -198.036 Dist. restrs. and SS energy: 7.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2053.182478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.182478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.831440 (E_RNA) where: Base-Base interactions energy: -1424.145 where: short stacking energy: -620.759 Base-Backbone interact. energy: 0.200 local terms energy: -635.887389 where: bonds (distance) C4'-P energy: -116.380 bonds (distance) P-C4' energy: -114.773 flat angles C4'-P-C4' energy: -140.504 flat angles P-C4'-P energy: -81.458 tors. eta vs tors. theta energy: -182.772 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1994.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.871068 (E_RNA) where: Base-Base interactions energy: -1390.565 where: short stacking energy: -563.478 Base-Backbone interact. energy: -1.959 local terms energy: -609.346431 where: bonds (distance) C4'-P energy: -118.758 bonds (distance) P-C4' energy: -113.621 flat angles C4'-P-C4' energy: -132.784 flat angles P-C4'-P energy: -87.045 tors. eta vs tors. theta energy: -157.139 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: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1854.831100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.831100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.510593 (E_RNA) where: Base-Base interactions energy: -1275.625 where: short stacking energy: -539.139 Base-Backbone interact. energy: -0.530 local terms energy: -592.356482 where: bonds (distance) C4'-P energy: -126.417 bonds (distance) P-C4' energy: -117.268 flat angles C4'-P-C4' energy: -121.175 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -151.209 Dist. restrs. and SS energy: 13.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1855.419603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.419603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.581431 (E_RNA) where: Base-Base interactions energy: -1265.747 where: short stacking energy: -546.159 Base-Backbone interact. energy: -0.936 local terms energy: -599.898360 where: bonds (distance) C4'-P energy: -103.420 bonds (distance) P-C4' energy: -124.057 flat angles C4'-P-C4' energy: -131.428 flat angles P-C4'-P energy: -76.002 tors. eta vs tors. theta energy: -164.993 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1679.915380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.915380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.721943 (E_RNA) where: Base-Base interactions energy: -1134.440 where: short stacking energy: -476.407 Base-Backbone interact. energy: -2.292 local terms energy: -562.990255 where: bonds (distance) C4'-P energy: -107.527 bonds (distance) P-C4' energy: -117.482 flat angles C4'-P-C4' energy: -123.932 flat angles P-C4'-P energy: -85.811 tors. eta vs tors. theta energy: -128.237 Dist. restrs. and SS energy: 19.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1463.727938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.727938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.409537 (E_RNA) where: Base-Base interactions energy: -1003.130 where: short stacking energy: -396.650 Base-Backbone interact. energy: 4.322 local terms energy: -491.601190 where: bonds (distance) C4'-P energy: -97.439 bonds (distance) P-C4' energy: -120.586 flat angles C4'-P-C4' energy: -105.045 flat angles P-C4'-P energy: -72.668 tors. eta vs tors. theta energy: -95.864 Dist. restrs. and SS energy: 26.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2376.566174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.578543 (E_RNA) where: Base-Base interactions energy: -1658.432 where: short stacking energy: -730.187 Base-Backbone interact. energy: -1.395 local terms energy: -722.751600 where: bonds (distance) C4'-P energy: -127.449 bonds (distance) P-C4' energy: -140.039 flat angles C4'-P-C4' energy: -148.927 flat angles P-C4'-P energy: -87.605 tors. eta vs tors. theta energy: -218.733 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: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2314.801188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.801188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.983499 (E_RNA) where: Base-Base interactions energy: -1628.704 where: short stacking energy: -719.411 Base-Backbone interact. energy: 0.926 local terms energy: -697.205422 where: bonds (distance) C4'-P energy: -115.370 bonds (distance) P-C4' energy: -118.458 flat angles C4'-P-C4' energy: -145.821 flat angles P-C4'-P energy: -100.502 tors. eta vs tors. theta energy: -217.054 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2213.547488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.547488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.405455 (E_RNA) where: Base-Base interactions energy: -1531.992 where: short stacking energy: -690.203 Base-Backbone interact. energy: 0.444 local terms energy: -686.857002 where: bonds (distance) C4'-P energy: -103.302 bonds (distance) P-C4' energy: -128.426 flat angles C4'-P-C4' energy: -148.983 flat angles P-C4'-P energy: -107.167 tors. eta vs tors. theta energy: -198.978 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2163.578806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.578806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.570636 (E_RNA) where: Base-Base interactions energy: -1490.067 where: short stacking energy: -654.342 Base-Backbone interact. energy: -3.384 local terms energy: -676.119405 where: bonds (distance) C4'-P energy: -111.310 bonds (distance) P-C4' energy: -127.954 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -94.622 tors. eta vs tors. theta energy: -206.762 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2133.569096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.569096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.273163 (E_RNA) where: Base-Base interactions energy: -1493.689 where: short stacking energy: -654.402 Base-Backbone interact. energy: -0.643 local terms energy: -643.941306 where: bonds (distance) C4'-P energy: -104.257 bonds (distance) P-C4' energy: -116.458 flat angles C4'-P-C4' energy: -139.043 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -195.889 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2016.405291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.405291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.471684 (E_RNA) where: Base-Base interactions energy: -1404.171 where: short stacking energy: -636.259 Base-Backbone interact. energy: -0.081 local terms energy: -619.219728 where: bonds (distance) C4'-P energy: -114.069 bonds (distance) P-C4' energy: -100.268 flat angles C4'-P-C4' energy: -139.225 flat angles P-C4'-P energy: -80.013 tors. eta vs tors. theta energy: -185.644 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1922.103035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.103035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.257807 (E_RNA) where: Base-Base interactions energy: -1337.053 where: short stacking energy: -587.663 Base-Backbone interact. energy: -1.396 local terms energy: -590.808595 where: bonds (distance) C4'-P energy: -116.943 bonds (distance) P-C4' energy: -101.687 flat angles C4'-P-C4' energy: -138.837 flat angles P-C4'-P energy: -69.607 tors. eta vs tors. theta energy: -163.735 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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1773.972511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.972511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.937247 (E_RNA) where: Base-Base interactions energy: -1215.867 where: short stacking energy: -515.054 Base-Backbone interact. energy: 2.588 local terms energy: -571.658573 where: bonds (distance) C4'-P energy: -112.230 bonds (distance) P-C4' energy: -98.017 flat angles C4'-P-C4' energy: -135.637 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -144.833 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -1646.211700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.211700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.675223 (E_RNA) where: Base-Base interactions energy: -1159.141 where: short stacking energy: -461.714 Base-Backbone interact. energy: 1.952 local terms energy: -501.486128 where: bonds (distance) C4'-P energy: -101.012 bonds (distance) P-C4' energy: -103.229 flat angles C4'-P-C4' energy: -109.964 flat angles P-C4'-P energy: -59.962 tors. eta vs tors. theta energy: -127.319 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: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1443.726619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.726619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.744723 (E_RNA) where: Base-Base interactions energy: -1011.741 where: short stacking energy: -399.260 Base-Backbone interact. energy: -1.283 local terms energy: -450.721114 where: bonds (distance) C4'-P energy: -104.867 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -99.553 flat angles P-C4'-P energy: -52.372 tors. eta vs tors. theta energy: -101.105 Dist. restrs. and SS energy: 20.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2385.601959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.601959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.082798 (E_RNA) where: Base-Base interactions energy: -1669.594 where: short stacking energy: -733.562 Base-Backbone interact. energy: 0.142 local terms energy: -724.631401 where: bonds (distance) C4'-P energy: -122.557 bonds (distance) P-C4' energy: -127.655 flat angles C4'-P-C4' energy: -142.692 flat angles P-C4'-P energy: -104.274 tors. eta vs tors. theta energy: -227.454 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2310.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.173890 (E_RNA) where: Base-Base interactions energy: -1613.792 where: short stacking energy: -701.260 Base-Backbone interact. energy: 1.939 local terms energy: -711.320868 where: bonds (distance) C4'-P energy: -136.704 bonds (distance) P-C4' energy: -115.757 flat angles C4'-P-C4' energy: -147.233 flat angles P-C4'-P energy: -98.503 tors. eta vs tors. theta energy: -213.125 Dist. restrs. and SS energy: 12.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2205.031181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.031181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.360675 (E_RNA) where: Base-Base interactions energy: -1531.364 where: short stacking energy: -667.022 Base-Backbone interact. energy: -2.474 local terms energy: -678.522766 where: bonds (distance) C4'-P energy: -107.270 bonds (distance) P-C4' energy: -124.194 flat angles C4'-P-C4' energy: -146.179 flat angles P-C4'-P energy: -100.295 tors. eta vs tors. theta energy: -200.585 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2140.157943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.157943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.190869 (E_RNA) where: Base-Base interactions energy: -1503.833 where: short stacking energy: -637.145 Base-Backbone interact. energy: -2.181 local terms energy: -638.176863 where: bonds (distance) C4'-P energy: -112.204 bonds (distance) P-C4' energy: -123.741 flat angles C4'-P-C4' energy: -139.765 flat angles P-C4'-P energy: -69.905 tors. eta vs tors. theta energy: -192.561 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2084.413674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.413674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.537407 (E_RNA) where: Base-Base interactions energy: -1470.656 where: short stacking energy: -605.997 Base-Backbone interact. energy: -1.309 local terms energy: -621.571969 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -118.613 flat angles C4'-P-C4' energy: -136.402 flat angles P-C4'-P energy: -93.844 tors. eta vs tors. theta energy: -184.482 Dist. restrs. and SS energy: 9.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1988.515212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.515212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.356255 (E_RNA) where: Base-Base interactions energy: -1395.309 where: short stacking energy: -594.570 Base-Backbone interact. energy: 2.026 local terms energy: -606.073569 where: bonds (distance) C4'-P energy: -98.576 bonds (distance) P-C4' energy: -106.945 flat angles C4'-P-C4' energy: -134.674 flat angles P-C4'-P energy: -94.697 tors. eta vs tors. theta energy: -171.181 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1845.008506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.008506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.331674 (E_RNA) where: Base-Base interactions energy: -1285.481 where: short stacking energy: -533.276 Base-Backbone interact. energy: -0.644 local terms energy: -572.206489 where: bonds (distance) C4'-P energy: -103.618 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -127.974 flat angles P-C4'-P energy: -91.241 tors. eta vs tors. theta energy: -137.246 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: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1817.660994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.660994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.640900 (E_RNA) where: Base-Base interactions energy: -1304.799 where: short stacking energy: -565.047 Base-Backbone interact. energy: -1.563 local terms energy: -522.278953 where: bonds (distance) C4'-P energy: -92.272 bonds (distance) P-C4' energy: -106.479 flat angles C4'-P-C4' energy: -116.674 flat angles P-C4'-P energy: -54.978 tors. eta vs tors. theta energy: -151.876 Dist. restrs. and SS energy: 10.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1714.765635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.765635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.912139 (E_RNA) where: Base-Base interactions energy: -1192.174 where: short stacking energy: -513.377 Base-Backbone interact. energy: -2.063 local terms energy: -530.674904 where: bonds (distance) C4'-P energy: -91.815 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -117.522 flat angles P-C4'-P energy: -83.405 tors. eta vs tors. theta energy: -153.859 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1504.875159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.875159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.503219 (E_RNA) where: Base-Base interactions energy: -1067.133 where: short stacking energy: -427.216 Base-Backbone interact. energy: -1.117 local terms energy: -453.252698 where: bonds (distance) C4'-P energy: -78.341 bonds (distance) P-C4' energy: -104.707 flat angles C4'-P-C4' energy: -94.857 flat angles P-C4'-P energy: -71.123 tors. eta vs tors. theta energy: -104.226 Dist. restrs. and SS energy: 16.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2360.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.643082 (E_RNA) where: Base-Base interactions energy: -1650.928 where: short stacking energy: -704.742 Base-Backbone interact. energy: -1.526 local terms energy: -716.188937 where: bonds (distance) C4'-P energy: -126.447 bonds (distance) P-C4' energy: -129.109 flat angles C4'-P-C4' energy: -144.192 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -225.070 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: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2302.469383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.469383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.434336 (E_RNA) where: Base-Base interactions energy: -1617.351 where: short stacking energy: -692.770 Base-Backbone interact. energy: -1.354 local terms energy: -694.730258 where: bonds (distance) C4'-P energy: -115.289 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -157.328 flat angles P-C4'-P energy: -93.367 tors. eta vs tors. theta energy: -204.966 Dist. restrs. and SS energy: 10.965 (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: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2188.056694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.056694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.373375 (E_RNA) where: Base-Base interactions energy: -1523.087 where: short stacking energy: -628.722 Base-Backbone interact. energy: 0.162 local terms energy: -673.448924 where: bonds (distance) C4'-P energy: -120.721 bonds (distance) P-C4' energy: -121.988 flat angles C4'-P-C4' energy: -140.310 flat angles P-C4'-P energy: -92.300 tors. eta vs tors. theta energy: -198.130 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: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2156.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.757695 (E_RNA) where: Base-Base interactions energy: -1482.610 where: short stacking energy: -633.360 Base-Backbone interact. energy: -0.134 local terms energy: -684.013026 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -133.504 flat angles C4'-P-C4' energy: -144.940 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -194.615 Dist. restrs. and SS energy: 9.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2111.338161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.338161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.428694 (E_RNA) where: Base-Base interactions energy: -1477.107 where: short stacking energy: -617.719 Base-Backbone interact. energy: 0.288 local terms energy: -641.610339 where: bonds (distance) C4'-P energy: -118.895 bonds (distance) P-C4' energy: -114.421 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -95.599 tors. eta vs tors. theta energy: -177.870 Dist. restrs. and SS energy: 7.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1998.038980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.038980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.418691 (E_RNA) where: Base-Base interactions energy: -1385.682 where: short stacking energy: -607.646 Base-Backbone interact. energy: -0.511 local terms energy: -621.225425 where: bonds (distance) C4'-P energy: -95.170 bonds (distance) P-C4' energy: -110.504 flat angles C4'-P-C4' energy: -141.565 flat angles P-C4'-P energy: -93.644 tors. eta vs tors. theta energy: -180.342 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1894.959486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.959486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.554973 (E_RNA) where: Base-Base interactions energy: -1314.160 where: short stacking energy: -588.701 Base-Backbone interact. energy: -0.203 local terms energy: -587.191303 where: bonds (distance) C4'-P energy: -108.374 bonds (distance) P-C4' energy: -99.425 flat angles C4'-P-C4' energy: -118.746 flat angles P-C4'-P energy: -92.629 tors. eta vs tors. theta energy: -168.017 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1788.622705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.622705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.828355 (E_RNA) where: Base-Base interactions energy: -1292.213 where: short stacking energy: -552.629 Base-Backbone interact. energy: -2.065 local terms energy: -509.550347 where: bonds (distance) C4'-P energy: -90.617 bonds (distance) P-C4' energy: -98.001 flat angles C4'-P-C4' energy: -115.482 flat angles P-C4'-P energy: -57.213 tors. eta vs tors. theta energy: -148.237 Dist. restrs. and SS energy: 15.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1734.134839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.134839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.189252 (E_RNA) where: Base-Base interactions energy: -1205.334 where: short stacking energy: -517.109 Base-Backbone interact. energy: 0.670 local terms energy: -542.526163 where: bonds (distance) C4'-P energy: -101.407 bonds (distance) P-C4' energy: -119.210 flat angles C4'-P-C4' energy: -117.572 flat angles P-C4'-P energy: -65.915 tors. eta vs tors. theta energy: -138.422 Dist. restrs. and SS energy: 13.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1485.514572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.514572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.410345 (E_RNA) where: Base-Base interactions energy: -1056.759 where: short stacking energy: -444.388 Base-Backbone interact. energy: -0.301 local terms energy: -461.350536 where: bonds (distance) C4'-P energy: -88.113 bonds (distance) P-C4' energy: -79.411 flat angles C4'-P-C4' energy: -107.770 flat angles P-C4'-P energy: -75.871 tors. eta vs tors. theta energy: -110.186 Dist. restrs. and SS energy: 32.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2389.092707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.092707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.892795 (E_RNA) where: Base-Base interactions energy: -1651.223 where: short stacking energy: -741.535 Base-Backbone interact. energy: -1.211 local terms energy: -744.458686 where: bonds (distance) C4'-P energy: -136.160 bonds (distance) P-C4' energy: -128.541 flat angles C4'-P-C4' energy: -154.433 flat angles P-C4'-P energy: -101.864 tors. eta vs tors. theta energy: -223.461 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2314.196709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.196709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.201291 (E_RNA) where: Base-Base interactions energy: -1638.135 where: short stacking energy: -713.095 Base-Backbone interact. energy: -0.632 local terms energy: -683.434925 where: bonds (distance) C4'-P energy: -124.863 bonds (distance) P-C4' energy: -106.883 flat angles C4'-P-C4' energy: -144.905 flat angles P-C4'-P energy: -92.934 tors. eta vs tors. theta energy: -213.850 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2260.985015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.985015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.850476 (E_RNA) where: Base-Base interactions energy: -1567.554 where: short stacking energy: -695.371 Base-Backbone interact. energy: -2.076 local terms energy: -694.220008 where: bonds (distance) C4'-P energy: -114.192 bonds (distance) P-C4' energy: -138.007 flat angles C4'-P-C4' energy: -127.501 flat angles P-C4'-P energy: -91.064 tors. eta vs tors. theta energy: -223.456 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2129.440203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.440203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.789259 (E_RNA) where: Base-Base interactions energy: -1478.431 where: short stacking energy: -644.402 Base-Backbone interact. energy: 0.262 local terms energy: -660.620495 where: bonds (distance) C4'-P energy: -110.860 bonds (distance) P-C4' energy: -125.675 flat angles C4'-P-C4' energy: -139.882 flat angles P-C4'-P energy: -96.001 tors. eta vs tors. theta energy: -188.202 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2074.336999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.336999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.441975 (E_RNA) where: Base-Base interactions energy: -1443.578 where: short stacking energy: -619.051 Base-Backbone interact. energy: -0.694 local terms energy: -637.170094 where: bonds (distance) C4'-P energy: -120.471 bonds (distance) P-C4' energy: -100.031 flat angles C4'-P-C4' energy: -135.339 flat angles P-C4'-P energy: -97.072 tors. eta vs tors. theta energy: -184.257 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1983.363370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.363370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.403287 (E_RNA) where: Base-Base interactions energy: -1361.096 where: short stacking energy: -585.471 Base-Backbone interact. energy: 0.206 local terms energy: -635.512426 where: bonds (distance) C4'-P energy: -110.282 bonds (distance) P-C4' energy: -111.234 flat angles C4'-P-C4' energy: -130.590 flat angles P-C4'-P energy: -105.690 tors. eta vs tors. theta energy: -177.716 Dist. restrs. and SS energy: 13.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1875.852413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.852413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.206793 (E_RNA) where: Base-Base interactions energy: -1336.812 where: short stacking energy: -547.765 Base-Backbone interact. energy: -2.444 local terms energy: -544.951510 where: bonds (distance) C4'-P energy: -91.245 bonds (distance) P-C4' energy: -103.386 flat angles C4'-P-C4' energy: -116.165 flat angles P-C4'-P energy: -77.413 tors. eta vs tors. theta energy: -156.742 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1793.085080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.085080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.236262 (E_RNA) where: Base-Base interactions energy: -1256.292 where: short stacking energy: -542.096 Base-Backbone interact. energy: 2.904 local terms energy: -553.848610 where: bonds (distance) C4'-P energy: -98.864 bonds (distance) P-C4' energy: -104.985 flat angles C4'-P-C4' energy: -121.964 flat angles P-C4'-P energy: -77.913 tors. eta vs tors. theta energy: -150.122 Dist. restrs. and SS energy: 14.151 (S_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: 211 Temperature: 1.300000 Total energy: -1692.074321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.074321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.703042 (E_RNA) where: Base-Base interactions energy: -1171.191 where: short stacking energy: -487.903 Base-Backbone interact. energy: -1.420 local terms energy: -543.091673 where: bonds (distance) C4'-P energy: -100.445 bonds (distance) P-C4' energy: -111.425 flat angles C4'-P-C4' energy: -124.834 flat angles P-C4'-P energy: -58.719 tors. eta vs tors. theta energy: -147.668 Dist. restrs. and SS energy: 23.629 (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: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1444.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.242308 (E_RNA) where: Base-Base interactions energy: -1013.345 where: short stacking energy: -416.057 Base-Backbone interact. energy: 5.349 local terms energy: -475.245598 where: bonds (distance) C4'-P energy: -94.583 bonds (distance) P-C4' energy: -115.361 flat angles C4'-P-C4' energy: -114.995 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -102.746 Dist. restrs. and SS energy: 38.523 (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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2386.695607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.695607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.631112 (E_RNA) where: Base-Base interactions energy: -1650.669 where: short stacking energy: -706.210 Base-Backbone interact. energy: -2.753 local terms energy: -741.209705 where: bonds (distance) C4'-P energy: -131.679 bonds (distance) P-C4' energy: -136.504 flat angles C4'-P-C4' energy: -153.632 flat angles P-C4'-P energy: -103.825 tors. eta vs tors. theta energy: -215.569 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2349.953675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.953675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.095139 (E_RNA) where: Base-Base interactions energy: -1637.969 where: short stacking energy: -693.546 Base-Backbone interact. energy: -0.191 local terms energy: -720.935273 where: bonds (distance) C4'-P energy: -127.907 bonds (distance) P-C4' energy: -126.752 flat angles C4'-P-C4' energy: -150.344 flat angles P-C4'-P energy: -105.989 tors. eta vs tors. theta energy: -209.943 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2235.764921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.764921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.760847 (E_RNA) where: Base-Base interactions energy: -1556.820 where: short stacking energy: -686.499 Base-Backbone interact. energy: 4.291 local terms energy: -688.232527 where: bonds (distance) C4'-P energy: -111.951 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -152.917 flat angles P-C4'-P energy: -89.761 tors. eta vs tors. theta energy: -210.500 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2169.686552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.686552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.125631 (E_RNA) where: Base-Base interactions energy: -1496.266 where: short stacking energy: -660.591 Base-Backbone interact. energy: -0.805 local terms energy: -681.054773 where: bonds (distance) C4'-P energy: -108.924 bonds (distance) P-C4' energy: -123.106 flat angles C4'-P-C4' energy: -146.541 flat angles P-C4'-P energy: -97.222 tors. eta vs tors. theta energy: -205.261 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: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2063.348583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.348583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.979390 (E_RNA) where: Base-Base interactions energy: -1434.374 where: short stacking energy: -598.278 Base-Backbone interact. energy: -0.775 local terms energy: -632.830468 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -111.512 flat angles C4'-P-C4' energy: -134.272 flat angles P-C4'-P energy: -84.793 tors. eta vs tors. theta energy: -185.398 Dist. restrs. and SS energy: 4.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2007.411464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.411464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.037362 (E_RNA) where: Base-Base interactions energy: -1370.157 where: short stacking energy: -596.363 Base-Backbone interact. energy: -2.532 local terms energy: -644.348466 where: bonds (distance) C4'-P energy: -117.789 bonds (distance) P-C4' energy: -121.203 flat angles C4'-P-C4' energy: -137.173 flat angles P-C4'-P energy: -91.835 tors. eta vs tors. theta energy: -176.349 Dist. restrs. and SS energy: 9.626 (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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1879.019273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.019273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.969329 (E_RNA) where: Base-Base interactions energy: -1324.687 where: short stacking energy: -601.907 Base-Backbone interact. energy: 0.784 local terms energy: -568.066562 where: bonds (distance) C4'-P energy: -101.076 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -128.949 flat angles P-C4'-P energy: -77.785 tors. eta vs tors. theta energy: -170.930 Dist. restrs. and SS energy: 12.950 (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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1761.436158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.436158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.105478 (E_RNA) where: Base-Base interactions energy: -1228.270 where: short stacking energy: -519.317 Base-Backbone interact. energy: 0.088 local terms energy: -543.923579 where: bonds (distance) C4'-P energy: -99.602 bonds (distance) P-C4' energy: -94.233 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -158.760 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1663.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.677583 (E_RNA) where: Base-Base interactions energy: -1166.299 where: short stacking energy: -475.639 Base-Backbone interact. energy: -1.507 local terms energy: -504.872149 where: bonds (distance) C4'-P energy: -100.587 bonds (distance) P-C4' energy: -101.707 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -72.705 tors. eta vs tors. theta energy: -125.696 Dist. restrs. and SS energy: 8.887 (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: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1482.671580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.671580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.970965 (E_RNA) where: Base-Base interactions energy: -1001.936 where: short stacking energy: -426.833 Base-Backbone interact. energy: 0.588 local terms energy: -511.622219 where: bonds (distance) C4'-P energy: -110.686 bonds (distance) P-C4' energy: -95.026 flat angles C4'-P-C4' energy: -123.093 flat angles P-C4'-P energy: -63.811 tors. eta vs tors. theta energy: -119.007 Dist. restrs. and SS energy: 30.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2364.495062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.495062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.451788 (E_RNA) where: Base-Base interactions energy: -1638.827 where: short stacking energy: -703.014 Base-Backbone interact. energy: -3.244 local terms energy: -729.380100 where: bonds (distance) C4'-P energy: -130.077 bonds (distance) P-C4' energy: -127.644 flat angles C4'-P-C4' energy: -154.007 flat angles P-C4'-P energy: -96.996 tors. eta vs tors. theta energy: -220.656 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2318.827341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.827341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.777556 (E_RNA) where: Base-Base interactions energy: -1639.343 where: short stacking energy: -697.266 Base-Backbone interact. energy: -0.264 local terms energy: -690.170620 where: bonds (distance) C4'-P energy: -128.214 bonds (distance) P-C4' energy: -127.050 flat angles C4'-P-C4' energy: -141.126 flat angles P-C4'-P energy: -91.780 tors. eta vs tors. theta energy: -202.000 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2249.685111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.685111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.390031 (E_RNA) where: Base-Base interactions energy: -1572.750 where: short stacking energy: -701.477 Base-Backbone interact. energy: -3.036 local terms energy: -679.604102 where: bonds (distance) C4'-P energy: -109.530 bonds (distance) P-C4' energy: -115.255 flat angles C4'-P-C4' energy: -145.211 flat angles P-C4'-P energy: -100.351 tors. eta vs tors. theta energy: -209.257 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2196.266671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.266671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.541327 (E_RNA) where: Base-Base interactions energy: -1530.212 where: short stacking energy: -676.262 Base-Backbone interact. energy: -2.255 local terms energy: -671.074255 where: bonds (distance) C4'-P energy: -121.132 bonds (distance) P-C4' energy: -120.480 flat angles C4'-P-C4' energy: -141.784 flat angles P-C4'-P energy: -81.601 tors. eta vs tors. theta energy: -206.077 Dist. restrs. and SS energy: 7.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2045.907382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.907382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.100410 (E_RNA) where: Base-Base interactions energy: -1445.572 where: short stacking energy: -598.302 Base-Backbone interact. energy: 1.548 local terms energy: -609.076761 where: bonds (distance) C4'-P energy: -98.761 bonds (distance) P-C4' energy: -111.574 flat angles C4'-P-C4' energy: -124.877 flat angles P-C4'-P energy: -87.271 tors. eta vs tors. theta energy: -186.593 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1946.103098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.103098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.306621 (E_RNA) where: Base-Base interactions energy: -1370.000 where: short stacking energy: -580.965 Base-Backbone interact. energy: -3.846 local terms energy: -580.461449 where: bonds (distance) C4'-P energy: -98.501 bonds (distance) P-C4' energy: -105.612 flat angles C4'-P-C4' energy: -134.830 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -160.623 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: 7, replica: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1920.703173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.703173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.204212 (E_RNA) where: Base-Base interactions energy: -1348.058 where: short stacking energy: -600.248 Base-Backbone interact. energy: -1.531 local terms energy: -579.615156 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -100.122 flat angles C4'-P-C4' energy: -125.958 flat angles P-C4'-P energy: -88.699 tors. eta vs tors. theta energy: -170.725 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1747.400880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.400880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.500333 (E_RNA) where: Base-Base interactions energy: -1201.815 where: short stacking energy: -496.730 Base-Backbone interact. energy: 0.580 local terms energy: -560.265555 where: bonds (distance) C4'-P energy: -123.544 bonds (distance) P-C4' energy: -110.302 flat angles C4'-P-C4' energy: -125.020 flat angles P-C4'-P energy: -52.755 tors. eta vs tors. theta energy: -148.644 Dist. restrs. and SS energy: 14.099 (S_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: 213 Temperature: 1.300000 Total energy: -1653.990838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.990838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.522520 (E_RNA) where: Base-Base interactions energy: -1170.509 where: short stacking energy: -488.181 Base-Backbone interact. energy: -2.661 local terms energy: -498.352441 where: bonds (distance) C4'-P energy: -98.832 bonds (distance) P-C4' energy: -88.674 flat angles C4'-P-C4' energy: -125.851 flat angles P-C4'-P energy: -55.699 tors. eta vs tors. theta energy: -129.296 Dist. restrs. and SS energy: 17.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1464.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.834091 (E_RNA) where: Base-Base interactions energy: -1003.351 where: short stacking energy: -401.419 Base-Backbone interact. energy: -1.072 local terms energy: -488.410844 where: bonds (distance) C4'-P energy: -112.359 bonds (distance) P-C4' energy: -109.675 flat angles C4'-P-C4' energy: -106.356 flat angles P-C4'-P energy: -58.434 tors. eta vs tors. theta energy: -101.587 Dist. restrs. and SS energy: 28.267 (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: 214 Temperature: 0.900000 Total energy: -2383.501300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.501300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.341944 (E_RNA) where: Base-Base interactions energy: -1661.781 where: short stacking energy: -736.481 Base-Backbone interact. energy: -5.303 local terms energy: -720.257202 where: bonds (distance) C4'-P energy: -118.858 bonds (distance) P-C4' energy: -133.698 flat angles C4'-P-C4' energy: -144.307 flat angles P-C4'-P energy: -101.896 tors. eta vs tors. theta energy: -221.499 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2286.367236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.367236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.236975 (E_RNA) where: Base-Base interactions energy: -1626.878 where: short stacking energy: -681.431 Base-Backbone interact. energy: 1.209 local terms energy: -671.568045 where: bonds (distance) C4'-P energy: -112.376 bonds (distance) P-C4' energy: -133.545 flat angles C4'-P-C4' energy: -136.982 flat angles P-C4'-P energy: -84.392 tors. eta vs tors. theta energy: -204.273 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2259.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.085858 (E_RNA) where: Base-Base interactions energy: -1588.023 where: short stacking energy: -678.666 Base-Backbone interact. energy: -3.367 local terms energy: -672.696650 where: bonds (distance) C4'-P energy: -96.167 bonds (distance) P-C4' energy: -125.942 flat angles C4'-P-C4' energy: -147.175 flat angles P-C4'-P energy: -101.736 tors. eta vs tors. theta energy: -201.677 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2152.722694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.722694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.858806 (E_RNA) where: Base-Base interactions energy: -1513.674 where: short stacking energy: -665.226 Base-Backbone interact. energy: -0.761 local terms energy: -645.423630 where: bonds (distance) C4'-P energy: -104.389 bonds (distance) P-C4' energy: -109.093 flat angles C4'-P-C4' energy: -136.087 flat angles P-C4'-P energy: -93.840 tors. eta vs tors. theta energy: -202.015 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2076.423837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.423837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.823040 (E_RNA) where: Base-Base interactions energy: -1454.368 where: short stacking energy: -596.423 Base-Backbone interact. energy: 0.515 local terms energy: -629.970116 where: bonds (distance) C4'-P energy: -112.658 bonds (distance) P-C4' energy: -125.596 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -172.938 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1983.914055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.914055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.971158 (E_RNA) where: Base-Base interactions energy: -1410.868 where: short stacking energy: -634.322 Base-Backbone interact. energy: 5.792 local terms energy: -583.895932 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -100.048 flat angles C4'-P-C4' energy: -124.436 flat angles P-C4'-P energy: -75.600 tors. eta vs tors. theta energy: -172.576 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: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1963.485280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.485280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.269838 (E_RNA) where: Base-Base interactions energy: -1363.706 where: short stacking energy: -571.180 Base-Backbone interact. energy: 0.631 local terms energy: -606.195359 where: bonds (distance) C4'-P energy: -96.722 bonds (distance) P-C4' energy: -121.549 flat angles C4'-P-C4' energy: -133.933 flat angles P-C4'-P energy: -83.718 tors. eta vs tors. theta energy: -170.273 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1813.303800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.303800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.131726 (E_RNA) where: Base-Base interactions energy: -1265.743 where: short stacking energy: -527.460 Base-Backbone interact. energy: 0.544 local terms energy: -556.933023 where: bonds (distance) C4'-P energy: -94.028 bonds (distance) P-C4' energy: -106.207 flat angles C4'-P-C4' energy: -122.808 flat angles P-C4'-P energy: -88.382 tors. eta vs tors. theta energy: -145.508 Dist. restrs. and SS energy: 8.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1649.525429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.525429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.555064 (E_RNA) where: Base-Base interactions energy: -1124.104 where: short stacking energy: -474.704 Base-Backbone interact. energy: -1.662 local terms energy: -539.788753 where: bonds (distance) C4'-P energy: -100.257 bonds (distance) P-C4' energy: -109.782 flat angles C4'-P-C4' energy: -124.269 flat angles P-C4'-P energy: -69.221 tors. eta vs tors. theta energy: -136.259 Dist. restrs. and SS energy: 16.030 (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: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1470.273983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.273983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.514360 (E_RNA) where: Base-Base interactions energy: -1018.861 where: short stacking energy: -423.464 Base-Backbone interact. energy: 0.461 local terms energy: -480.114177 where: bonds (distance) C4'-P energy: -90.111 bonds (distance) P-C4' energy: -108.277 flat angles C4'-P-C4' energy: -98.165 flat angles P-C4'-P energy: -68.418 tors. eta vs tors. theta energy: -115.144 Dist. restrs. and SS energy: 28.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2379.394095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.394095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.634176 (E_RNA) where: Base-Base interactions energy: -1650.032 where: short stacking energy: -704.433 Base-Backbone interact. energy: -3.503 local terms energy: -732.098687 where: bonds (distance) C4'-P energy: -111.094 bonds (distance) P-C4' energy: -146.040 flat angles C4'-P-C4' energy: -154.839 flat angles P-C4'-P energy: -95.253 tors. eta vs tors. theta energy: -224.873 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2311.323424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.323424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.267949 (E_RNA) where: Base-Base interactions energy: -1637.189 where: short stacking energy: -704.337 Base-Backbone interact. energy: 3.516 local terms energy: -692.595013 where: bonds (distance) C4'-P energy: -127.036 bonds (distance) P-C4' energy: -113.764 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -98.897 tors. eta vs tors. theta energy: -215.863 Dist. restrs. and SS energy: 14.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2236.155802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.155802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.100338 (E_RNA) where: Base-Base interactions energy: -1542.345 where: short stacking energy: -674.876 Base-Backbone interact. energy: -1.132 local terms energy: -700.623264 where: bonds (distance) C4'-P energy: -112.272 bonds (distance) P-C4' energy: -121.240 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -102.754 tors. eta vs tors. theta energy: -208.516 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2145.348313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.348313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.031970 (E_RNA) where: Base-Base interactions energy: -1512.211 where: short stacking energy: -657.727 Base-Backbone interact. energy: -4.281 local terms energy: -636.539140 where: bonds (distance) C4'-P energy: -115.250 bonds (distance) P-C4' energy: -99.907 flat angles C4'-P-C4' energy: -127.271 flat angles P-C4'-P energy: -93.159 tors. eta vs tors. theta energy: -200.952 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: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2022.677127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.677127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.082473 (E_RNA) where: Base-Base interactions energy: -1422.440 where: short stacking energy: -605.677 Base-Backbone interact. energy: -0.980 local terms energy: -606.662663 where: bonds (distance) C4'-P energy: -110.013 bonds (distance) P-C4' energy: -103.800 flat angles C4'-P-C4' energy: -132.111 flat angles P-C4'-P energy: -91.480 tors. eta vs tors. theta energy: -169.258 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: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1976.924917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.924917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.286088 (E_RNA) where: Base-Base interactions energy: -1367.055 where: short stacking energy: -570.317 Base-Backbone interact. energy: -1.523 local terms energy: -616.707553 where: bonds (distance) C4'-P energy: -104.594 bonds (distance) P-C4' energy: -113.730 flat angles C4'-P-C4' energy: -125.415 flat angles P-C4'-P energy: -97.845 tors. eta vs tors. theta energy: -175.124 Dist. restrs. and SS energy: 8.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1941.965875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.965875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.877483 (E_RNA) where: Base-Base interactions energy: -1355.012 where: short stacking energy: -563.261 Base-Backbone interact. energy: -0.509 local terms energy: -592.356054 where: bonds (distance) C4'-P energy: -106.086 bonds (distance) P-C4' energy: -100.804 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -85.298 tors. eta vs tors. theta energy: -168.181 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1781.444731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.444731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.358554 (E_RNA) where: Base-Base interactions energy: -1252.578 where: short stacking energy: -518.940 Base-Backbone interact. energy: -0.127 local terms energy: -538.653364 where: bonds (distance) C4'-P energy: -104.230 bonds (distance) P-C4' energy: -90.184 flat angles C4'-P-C4' energy: -126.838 flat angles P-C4'-P energy: -79.953 tors. eta vs tors. theta energy: -137.448 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1640.056995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.056995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.433814 (E_RNA) where: Base-Base interactions energy: -1146.099 where: short stacking energy: -470.505 Base-Backbone interact. energy: 3.150 local terms energy: -510.484506 where: bonds (distance) C4'-P energy: -103.396 bonds (distance) P-C4' energy: -111.641 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -59.841 tors. eta vs tors. theta energy: -122.036 Dist. restrs. and SS energy: 13.377 (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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1467.332412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.332412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.864476 (E_RNA) where: Base-Base interactions energy: -1020.535 where: short stacking energy: -423.489 Base-Backbone interact. energy: -2.215 local terms energy: -473.114978 where: bonds (distance) C4'-P energy: -96.698 bonds (distance) P-C4' energy: -103.418 flat angles C4'-P-C4' energy: -111.246 flat angles P-C4'-P energy: -52.628 tors. eta vs tors. theta energy: -109.126 Dist. restrs. and SS energy: 28.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2366.208684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.208684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.575325 (E_RNA) where: Base-Base interactions energy: -1648.892 where: short stacking energy: -707.063 Base-Backbone interact. energy: -3.929 local terms energy: -721.754832 where: bonds (distance) C4'-P energy: -135.609 bonds (distance) P-C4' energy: -131.035 flat angles C4'-P-C4' energy: -139.963 flat angles P-C4'-P energy: -97.957 tors. eta vs tors. theta energy: -217.190 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2323.027705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.027705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.358968 (E_RNA) where: Base-Base interactions energy: -1656.826 where: short stacking energy: -710.737 Base-Backbone interact. energy: 0.564 local terms energy: -679.096199 where: bonds (distance) C4'-P energy: -119.726 bonds (distance) P-C4' energy: -131.315 flat angles C4'-P-C4' energy: -135.053 flat angles P-C4'-P energy: -85.200 tors. eta vs tors. theta energy: -207.803 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2207.950885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.492494 (E_RNA) where: Base-Base interactions energy: -1546.386 where: short stacking energy: -662.919 Base-Backbone interact. energy: -1.094 local terms energy: -668.012420 where: bonds (distance) C4'-P energy: -104.483 bonds (distance) P-C4' energy: -126.314 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -192.910 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2156.071139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.071139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.343046 (E_RNA) where: Base-Base interactions energy: -1524.130 where: short stacking energy: -677.678 Base-Backbone interact. energy: 4.278 local terms energy: -641.491037 where: bonds (distance) C4'-P energy: -105.581 bonds (distance) P-C4' energy: -121.323 flat angles C4'-P-C4' energy: -132.780 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -205.072 Dist. restrs. and SS energy: 5.272 (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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2081.676772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.676772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.671723 (E_RNA) where: Base-Base interactions energy: -1423.234 where: short stacking energy: -625.927 Base-Backbone interact. energy: 3.764 local terms energy: -670.201679 where: bonds (distance) C4'-P energy: -125.987 bonds (distance) P-C4' energy: -137.540 flat angles C4'-P-C4' energy: -139.325 flat angles P-C4'-P energy: -81.926 tors. eta vs tors. theta energy: -185.424 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1958.591896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.591896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.810777 (E_RNA) where: Base-Base interactions energy: -1375.906 where: short stacking energy: -590.257 Base-Backbone interact. energy: -0.178 local terms energy: -591.726908 where: bonds (distance) C4'-P energy: -106.599 bonds (distance) P-C4' energy: -117.164 flat angles C4'-P-C4' energy: -124.516 flat angles P-C4'-P energy: -82.642 tors. eta vs tors. theta energy: -160.806 Dist. restrs. and SS energy: 9.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1946.104768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.104768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.299479 (E_RNA) where: Base-Base interactions energy: -1344.398 where: short stacking energy: -550.910 Base-Backbone interact. energy: -3.851 local terms energy: -606.050134 where: bonds (distance) C4'-P energy: -96.724 bonds (distance) P-C4' energy: -122.523 flat angles C4'-P-C4' energy: -138.917 flat angles P-C4'-P energy: -74.849 tors. eta vs tors. theta energy: -173.037 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: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1855.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.204440 (E_RNA) where: Base-Base interactions energy: -1279.778 where: short stacking energy: -555.695 Base-Backbone interact. energy: -3.559 local terms energy: -581.867486 where: bonds (distance) C4'-P energy: -110.579 bonds (distance) P-C4' energy: -111.691 flat angles C4'-P-C4' energy: -117.947 flat angles P-C4'-P energy: -85.239 tors. eta vs tors. theta energy: -156.411 Dist. restrs. and SS energy: 9.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1683.112063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.112063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.516860 (E_RNA) where: Base-Base interactions energy: -1156.852 where: short stacking energy: -477.857 Base-Backbone interact. energy: -2.438 local terms energy: -536.226899 where: bonds (distance) C4'-P energy: -101.496 bonds (distance) P-C4' energy: -105.237 flat angles C4'-P-C4' energy: -121.157 flat angles P-C4'-P energy: -85.788 tors. eta vs tors. theta energy: -122.548 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1431.102487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.102487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.556181 (E_RNA) where: Base-Base interactions energy: -988.076 where: short stacking energy: -417.110 Base-Backbone interact. energy: 2.646 local terms energy: -477.125657 where: bonds (distance) C4'-P energy: -106.403 bonds (distance) P-C4' energy: -95.207 flat angles C4'-P-C4' energy: -114.888 flat angles P-C4'-P energy: -55.357 tors. eta vs tors. theta energy: -105.271 Dist. restrs. and SS energy: 31.454 (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: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2398.715217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.715217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.145345 (E_RNA) where: Base-Base interactions energy: -1692.261 where: short stacking energy: -737.310 Base-Backbone interact. energy: -2.198 local terms energy: -709.686058 where: bonds (distance) C4'-P energy: -111.356 bonds (distance) P-C4' energy: -128.919 flat angles C4'-P-C4' energy: -144.781 flat angles P-C4'-P energy: -96.113 tors. eta vs tors. theta energy: -228.516 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2329.477805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.477805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.702550 (E_RNA) where: Base-Base interactions energy: -1619.818 where: short stacking energy: -711.583 Base-Backbone interact. energy: 0.453 local terms energy: -722.337146 where: bonds (distance) C4'-P energy: -134.105 bonds (distance) P-C4' energy: -128.504 flat angles C4'-P-C4' energy: -143.552 flat angles P-C4'-P energy: -99.211 tors. eta vs tors. theta energy: -216.965 Dist. restrs. and SS energy: 12.225 (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: 217 Temperature: 1.000000 Total energy: -2241.753371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.753371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.745790 (E_RNA) where: Base-Base interactions energy: -1554.636 where: short stacking energy: -677.024 Base-Backbone interact. energy: 1.353 local terms energy: -697.463416 where: bonds (distance) C4'-P energy: -135.474 bonds (distance) P-C4' energy: -129.142 flat angles C4'-P-C4' energy: -140.269 flat angles P-C4'-P energy: -96.430 tors. eta vs tors. theta energy: -196.148 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2126.444835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.444835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.313367 (E_RNA) where: Base-Base interactions energy: -1468.517 where: short stacking energy: -625.435 Base-Backbone interact. energy: 0.960 local terms energy: -664.756706 where: bonds (distance) C4'-P energy: -135.545 bonds (distance) P-C4' energy: -104.470 flat angles C4'-P-C4' energy: -141.347 flat angles P-C4'-P energy: -93.803 tors. eta vs tors. theta energy: -189.592 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: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2061.611188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.611188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.316830 (E_RNA) where: Base-Base interactions energy: -1439.842 where: short stacking energy: -595.597 Base-Backbone interact. energy: -1.446 local terms energy: -631.029025 where: bonds (distance) C4'-P energy: -108.360 bonds (distance) P-C4' energy: -124.193 flat angles C4'-P-C4' energy: -132.495 flat angles P-C4'-P energy: -91.019 tors. eta vs tors. theta energy: -174.962 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: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1982.847532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.847532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.275525 (E_RNA) where: Base-Base interactions energy: -1396.360 where: short stacking energy: -593.364 Base-Backbone interact. energy: -0.976 local terms energy: -595.939898 where: bonds (distance) C4'-P energy: -97.495 bonds (distance) P-C4' energy: -99.949 flat angles C4'-P-C4' energy: -122.829 flat angles P-C4'-P energy: -102.564 tors. eta vs tors. theta energy: -173.103 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1939.157062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.157062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.388715 (E_RNA) where: Base-Base interactions energy: -1365.942 where: short stacking energy: -567.340 Base-Backbone interact. energy: 1.220 local terms energy: -580.667251 where: bonds (distance) C4'-P energy: -124.962 bonds (distance) P-C4' energy: -108.691 flat angles C4'-P-C4' energy: -125.615 flat angles P-C4'-P energy: -71.778 tors. eta vs tors. theta energy: -149.621 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1837.855751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.855751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.593762 (E_RNA) where: Base-Base interactions energy: -1285.622 where: short stacking energy: -555.925 Base-Backbone interact. energy: 3.397 local terms energy: -564.369064 where: bonds (distance) C4'-P energy: -94.683 bonds (distance) P-C4' energy: -111.161 flat angles C4'-P-C4' energy: -129.687 flat angles P-C4'-P energy: -69.295 tors. eta vs tors. theta energy: -159.543 Dist. restrs. and SS energy: 8.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1639.524431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.524431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.151870 (E_RNA) where: Base-Base interactions energy: -1158.875 where: short stacking energy: -448.809 Base-Backbone interact. energy: 4.144 local terms energy: -499.421149 where: bonds (distance) C4'-P energy: -92.841 bonds (distance) P-C4' energy: -98.673 flat angles C4'-P-C4' energy: -115.290 flat angles P-C4'-P energy: -79.118 tors. eta vs tors. theta energy: -113.500 Dist. restrs. and SS energy: 14.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1412.903600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.903600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.743945 (E_RNA) where: Base-Base interactions energy: -985.720 where: short stacking energy: -413.438 Base-Backbone interact. energy: -1.854 local terms energy: -458.170090 where: bonds (distance) C4'-P energy: -85.669 bonds (distance) P-C4' energy: -96.797 flat angles C4'-P-C4' energy: -105.009 flat angles P-C4'-P energy: -62.317 tors. eta vs tors. theta energy: -108.379 Dist. restrs. and SS energy: 32.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2397.804383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.804383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.017091 (E_RNA) where: Base-Base interactions energy: -1665.651 where: short stacking energy: -752.388 Base-Backbone interact. energy: -2.743 local terms energy: -734.623587 where: bonds (distance) C4'-P energy: -128.244 bonds (distance) P-C4' energy: -131.364 flat angles C4'-P-C4' energy: -140.871 flat angles P-C4'-P energy: -108.372 tors. eta vs tors. theta energy: -225.772 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: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2320.723790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.723790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.482227 (E_RNA) where: Base-Base interactions energy: -1666.046 where: short stacking energy: -697.781 Base-Backbone interact. energy: -0.573 local terms energy: -665.863200 where: bonds (distance) C4'-P energy: -112.163 bonds (distance) P-C4' energy: -122.408 flat angles C4'-P-C4' energy: -145.967 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -209.190 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2239.909453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.909453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.410410 (E_RNA) where: Base-Base interactions energy: -1578.709 where: short stacking energy: -687.133 Base-Backbone interact. energy: -1.909 local terms energy: -664.792641 where: bonds (distance) C4'-P energy: -119.017 bonds (distance) P-C4' energy: -101.080 flat angles C4'-P-C4' energy: -152.428 flat angles P-C4'-P energy: -85.720 tors. eta vs tors. theta energy: -206.548 Dist. restrs. and SS energy: 5.501 (S_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: 218 Temperature: 1.050000 Total energy: -2154.471282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.471282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.174480 (E_RNA) where: Base-Base interactions energy: -1506.074 where: short stacking energy: -659.944 Base-Backbone interact. energy: -3.003 local terms energy: -649.097808 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -131.086 flat angles C4'-P-C4' energy: -136.501 flat angles P-C4'-P energy: -74.162 tors. eta vs tors. theta energy: -186.087 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2010.546140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.546140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.823975 (E_RNA) where: Base-Base interactions energy: -1376.725 where: short stacking energy: -570.281 Base-Backbone interact. energy: -2.818 local terms energy: -638.280499 where: bonds (distance) C4'-P energy: -119.543 bonds (distance) P-C4' energy: -116.624 flat angles C4'-P-C4' energy: -145.624 flat angles P-C4'-P energy: -94.907 tors. eta vs tors. theta energy: -161.583 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1953.028811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.028811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.614042 (E_RNA) where: Base-Base interactions energy: -1385.374 where: short stacking energy: -581.001 Base-Backbone interact. energy: 2.400 local terms energy: -581.639919 where: bonds (distance) C4'-P energy: -113.293 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -122.430 flat angles P-C4'-P energy: -85.742 tors. eta vs tors. theta energy: -157.076 Dist. restrs. and SS energy: 11.585 (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: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1907.488739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.488739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.082485 (E_RNA) where: Base-Base interactions energy: -1334.677 where: short stacking energy: -567.109 Base-Backbone interact. energy: 0.507 local terms energy: -581.912432 where: bonds (distance) C4'-P energy: -79.317 bonds (distance) P-C4' energy: -121.208 flat angles C4'-P-C4' energy: -143.340 flat angles P-C4'-P energy: -75.631 tors. eta vs tors. theta energy: -162.417 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1811.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.065358 (E_RNA) where: Base-Base interactions energy: -1280.561 where: short stacking energy: -559.689 Base-Backbone interact. energy: -3.147 local terms energy: -536.357623 where: bonds (distance) C4'-P energy: -85.669 bonds (distance) P-C4' energy: -111.107 flat angles C4'-P-C4' energy: -106.327 flat angles P-C4'-P energy: -79.758 tors. eta vs tors. theta energy: -153.496 Dist. restrs. and SS energy: 8.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1622.748409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.748409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.723610 (E_RNA) where: Base-Base interactions energy: -1151.384 where: short stacking energy: -459.678 Base-Backbone interact. energy: 3.059 local terms energy: -487.399215 where: bonds (distance) C4'-P energy: -86.706 bonds (distance) P-C4' energy: -112.980 flat angles C4'-P-C4' energy: -119.281 flat angles P-C4'-P energy: -48.126 tors. eta vs tors. theta energy: -120.306 Dist. restrs. and SS energy: 12.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1474.191082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.191082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.100325 (E_RNA) where: Base-Base interactions energy: -1074.692 where: short stacking energy: -441.447 Base-Backbone interact. energy: 3.129 local terms energy: -432.537307 where: bonds (distance) C4'-P energy: -84.816 bonds (distance) P-C4' energy: -89.559 flat angles C4'-P-C4' energy: -91.713 flat angles P-C4'-P energy: -58.600 tors. eta vs tors. theta energy: -107.849 Dist. restrs. and SS energy: 29.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2416.138699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.540053 (E_RNA) where: Base-Base interactions energy: -1688.999 where: short stacking energy: -713.233 Base-Backbone interact. energy: -1.656 local terms energy: -732.884797 where: bonds (distance) C4'-P energy: -136.794 bonds (distance) P-C4' energy: -120.645 flat angles C4'-P-C4' energy: -150.670 flat angles P-C4'-P energy: -97.847 tors. eta vs tors. theta energy: -226.928 Dist. restrs. and SS energy: 7.401 (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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2304.586588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.586588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.998989 (E_RNA) where: Base-Base interactions energy: -1616.396 where: short stacking energy: -717.106 Base-Backbone interact. energy: 0.799 local terms energy: -700.402097 where: bonds (distance) C4'-P energy: -111.640 bonds (distance) P-C4' energy: -122.503 flat angles C4'-P-C4' energy: -147.743 flat angles P-C4'-P energy: -106.715 tors. eta vs tors. theta energy: -211.801 Dist. restrs. and SS energy: 11.412 (S_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: 219 Temperature: 1.000000 Total energy: -2250.052186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.052186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.532109 (E_RNA) where: Base-Base interactions energy: -1567.843 where: short stacking energy: -664.205 Base-Backbone interact. energy: -1.637 local terms energy: -689.052310 where: bonds (distance) C4'-P energy: -118.112 bonds (distance) P-C4' energy: -132.131 flat angles C4'-P-C4' energy: -143.705 flat angles P-C4'-P energy: -95.041 tors. eta vs tors. theta energy: -200.064 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2148.293154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.293154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.495326 (E_RNA) where: Base-Base interactions energy: -1497.380 where: short stacking energy: -641.940 Base-Backbone interact. energy: 0.876 local terms energy: -655.991615 where: bonds (distance) C4'-P energy: -104.100 bonds (distance) P-C4' energy: -125.096 flat angles C4'-P-C4' energy: -146.613 flat angles P-C4'-P energy: -88.263 tors. eta vs tors. theta energy: -191.920 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2052.260397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.260397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.355982 (E_RNA) where: Base-Base interactions energy: -1436.490 where: short stacking energy: -619.922 Base-Backbone interact. energy: -2.814 local terms energy: -620.051369 where: bonds (distance) C4'-P energy: -117.393 bonds (distance) P-C4' energy: -119.398 flat angles C4'-P-C4' energy: -130.982 flat angles P-C4'-P energy: -72.808 tors. eta vs tors. theta energy: -179.471 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1959.592232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.592232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.461987 (E_RNA) where: Base-Base interactions energy: -1370.925 where: short stacking energy: -556.898 Base-Backbone interact. energy: -2.934 local terms energy: -596.603267 where: bonds (distance) C4'-P energy: -113.156 bonds (distance) P-C4' energy: -121.826 flat angles C4'-P-C4' energy: -135.209 flat angles P-C4'-P energy: -66.684 tors. eta vs tors. theta energy: -159.728 Dist. restrs. and SS energy: 10.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1920.344559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.344559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.945023 (E_RNA) where: Base-Base interactions energy: -1347.532 where: short stacking energy: -570.543 Base-Backbone interact. energy: -1.625 local terms energy: -582.787949 where: bonds (distance) C4'-P energy: -95.323 bonds (distance) P-C4' energy: -105.541 flat angles C4'-P-C4' energy: -125.527 flat angles P-C4'-P energy: -85.066 tors. eta vs tors. theta energy: -171.331 Dist. restrs. and SS energy: 11.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1774.035381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.035381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.920020 (E_RNA) where: Base-Base interactions energy: -1251.775 where: short stacking energy: -520.392 Base-Backbone interact. energy: -1.208 local terms energy: -536.937867 where: bonds (distance) C4'-P energy: -104.567 bonds (distance) P-C4' energy: -95.623 flat angles C4'-P-C4' energy: -124.307 flat angles P-C4'-P energy: -73.210 tors. eta vs tors. theta energy: -139.231 Dist. restrs. and SS energy: 15.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1650.133857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.133857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.018993 (E_RNA) where: Base-Base interactions energy: -1166.801 where: short stacking energy: -481.961 Base-Backbone interact. energy: -0.292 local terms energy: -498.925741 where: bonds (distance) C4'-P energy: -87.581 bonds (distance) P-C4' energy: -100.709 flat angles C4'-P-C4' energy: -122.480 flat angles P-C4'-P energy: -59.063 tors. eta vs tors. theta energy: -129.093 Dist. restrs. and SS energy: 15.885 (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: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1518.041995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.041995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.992674 (E_RNA) where: Base-Base interactions energy: -1035.670 where: short stacking energy: -432.949 Base-Backbone interact. energy: -0.248 local terms energy: -507.074511 where: bonds (distance) C4'-P energy: -103.903 bonds (distance) P-C4' energy: -106.427 flat angles C4'-P-C4' energy: -115.699 flat angles P-C4'-P energy: -63.436 tors. eta vs tors. theta energy: -117.609 Dist. restrs. and SS energy: 24.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2391.885336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.885336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.157789 (E_RNA) where: Base-Base interactions energy: -1674.875 where: short stacking energy: -728.863 Base-Backbone interact. energy: -5.059 local terms energy: -715.224338 where: bonds (distance) C4'-P energy: -121.949 bonds (distance) P-C4' energy: -135.618 flat angles C4'-P-C4' energy: -131.596 flat angles P-C4'-P energy: -97.837 tors. eta vs tors. theta energy: -228.225 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2315.687167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.687167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.772554 (E_RNA) where: Base-Base interactions energy: -1615.899 where: short stacking energy: -701.097 Base-Backbone interact. energy: 2.460 local terms energy: -714.332808 where: bonds (distance) C4'-P energy: -123.472 bonds (distance) P-C4' energy: -143.760 flat angles C4'-P-C4' energy: -137.975 flat angles P-C4'-P energy: -92.397 tors. eta vs tors. theta energy: -216.728 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: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2261.881311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.881311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.105394 (E_RNA) where: Base-Base interactions energy: -1561.310 where: short stacking energy: -695.628 Base-Backbone interact. energy: -1.437 local terms energy: -709.358146 where: bonds (distance) C4'-P energy: -117.959 bonds (distance) P-C4' energy: -120.375 flat angles C4'-P-C4' energy: -151.237 flat angles P-C4'-P energy: -104.725 tors. eta vs tors. theta energy: -215.063 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2124.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.808823 (E_RNA) where: Base-Base interactions energy: -1469.981 where: short stacking energy: -656.006 Base-Backbone interact. energy: -2.937 local terms energy: -653.891683 where: bonds (distance) C4'-P energy: -112.965 bonds (distance) P-C4' energy: -119.681 flat angles C4'-P-C4' energy: -138.597 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -191.288 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2021.904384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.904384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.261043 (E_RNA) where: Base-Base interactions energy: -1440.013 where: short stacking energy: -608.200 Base-Backbone interact. energy: -0.730 local terms energy: -591.518285 where: bonds (distance) C4'-P energy: -101.220 bonds (distance) P-C4' energy: -107.245 flat angles C4'-P-C4' energy: -123.351 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -170.300 Dist. restrs. and SS energy: 10.357 (S_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: 220 Temperature: 1.150000 Total energy: -1924.488029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.488029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.959862 (E_RNA) where: Base-Base interactions energy: -1341.871 where: short stacking energy: -556.858 Base-Backbone interact. energy: 1.315 local terms energy: -592.402999 where: bonds (distance) C4'-P energy: -102.508 bonds (distance) P-C4' energy: -114.399 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -159.245 Dist. restrs. and SS energy: 8.472 (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: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1911.501555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.501555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.511069 (E_RNA) where: Base-Base interactions energy: -1336.168 where: short stacking energy: -557.872 Base-Backbone interact. energy: -0.354 local terms energy: -580.989043 where: bonds (distance) C4'-P energy: -108.565 bonds (distance) P-C4' energy: -116.403 flat angles C4'-P-C4' energy: -122.482 flat angles P-C4'-P energy: -80.534 tors. eta vs tors. theta energy: -153.004 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1809.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.057844 (E_RNA) where: Base-Base interactions energy: -1277.510 where: short stacking energy: -524.427 Base-Backbone interact. energy: -3.503 local terms energy: -541.045052 where: bonds (distance) C4'-P energy: -90.520 bonds (distance) P-C4' energy: -108.684 flat angles C4'-P-C4' energy: -121.996 flat angles P-C4'-P energy: -82.551 tors. eta vs tors. theta energy: -137.294 Dist. restrs. and SS energy: 12.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1660.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.033232 (E_RNA) where: Base-Base interactions energy: -1162.404 where: short stacking energy: -467.748 Base-Backbone interact. energy: 1.157 local terms energy: -514.786862 where: bonds (distance) C4'-P energy: -101.553 bonds (distance) P-C4' energy: -118.852 flat angles C4'-P-C4' energy: -116.863 flat angles P-C4'-P energy: -58.029 tors. eta vs tors. theta energy: -119.489 Dist. restrs. and SS energy: 15.577 (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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1524.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.598183 (E_RNA) where: Base-Base interactions energy: -1059.227 where: short stacking energy: -423.584 Base-Backbone interact. energy: 2.453 local terms energy: -485.824120 where: bonds (distance) C4'-P energy: -102.350 bonds (distance) P-C4' energy: -102.860 flat angles C4'-P-C4' energy: -109.841 flat angles P-C4'-P energy: -61.220 tors. eta vs tors. theta energy: -109.553 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2374.457793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.457793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.989921 (E_RNA) where: Base-Base interactions energy: -1639.497 where: short stacking energy: -730.199 Base-Backbone interact. energy: -3.416 local terms energy: -741.077021 where: bonds (distance) C4'-P energy: -133.916 bonds (distance) P-C4' energy: -128.348 flat angles C4'-P-C4' energy: -157.276 flat angles P-C4'-P energy: -107.026 tors. eta vs tors. theta energy: -214.511 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2344.795182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.795182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.067769 (E_RNA) where: Base-Base interactions energy: -1644.694 where: short stacking energy: -730.704 Base-Backbone interact. energy: -1.709 local terms energy: -709.665062 where: bonds (distance) C4'-P energy: -127.375 bonds (distance) P-C4' energy: -126.664 flat angles C4'-P-C4' energy: -141.646 flat angles P-C4'-P energy: -93.494 tors. eta vs tors. theta energy: -220.486 Dist. restrs. and SS energy: 11.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2259.748055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.748055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.288205 (E_RNA) where: Base-Base interactions energy: -1557.223 where: short stacking energy: -679.997 Base-Backbone interact. energy: 1.233 local terms energy: -711.297419 where: bonds (distance) C4'-P energy: -117.085 bonds (distance) P-C4' energy: -136.396 flat angles C4'-P-C4' energy: -148.314 flat angles P-C4'-P energy: -95.878 tors. eta vs tors. theta energy: -213.624 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: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2099.625006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.159509 (E_RNA) where: Base-Base interactions energy: -1476.945 where: short stacking energy: -629.269 Base-Backbone interact. energy: 1.022 local terms energy: -632.237433 where: bonds (distance) C4'-P energy: -100.301 bonds (distance) P-C4' energy: -119.328 flat angles C4'-P-C4' energy: -137.383 flat angles P-C4'-P energy: -93.638 tors. eta vs tors. theta energy: -181.586 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2073.909501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.909501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.266961 (E_RNA) where: Base-Base interactions energy: -1438.176 where: short stacking energy: -628.351 Base-Backbone interact. energy: -1.871 local terms energy: -646.220035 where: bonds (distance) C4'-P energy: -113.731 bonds (distance) P-C4' energy: -131.547 flat angles C4'-P-C4' energy: -135.112 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -182.710 Dist. restrs. and SS energy: 12.357 (S_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: 221 Temperature: 1.150000 Total energy: -1964.905373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.905373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.200119 (E_RNA) where: Base-Base interactions energy: -1345.530 where: short stacking energy: -574.691 Base-Backbone interact. energy: -0.684 local terms energy: -627.986943 where: bonds (distance) C4'-P energy: -128.890 bonds (distance) P-C4' energy: -102.616 flat angles C4'-P-C4' energy: -138.088 flat angles P-C4'-P energy: -96.088 tors. eta vs tors. theta energy: -162.305 Dist. restrs. and SS energy: 9.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1886.239427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.239427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.320080 (E_RNA) where: Base-Base interactions energy: -1322.145 where: short stacking energy: -563.436 Base-Backbone interact. energy: -0.751 local terms energy: -570.423935 where: bonds (distance) C4'-P energy: -105.700 bonds (distance) P-C4' energy: -111.672 flat angles C4'-P-C4' energy: -123.110 flat angles P-C4'-P energy: -70.858 tors. eta vs tors. theta energy: -159.084 Dist. restrs. and SS energy: 7.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1824.811047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.811047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.061643 (E_RNA) where: Base-Base interactions energy: -1315.194 where: short stacking energy: -576.114 Base-Backbone interact. energy: -0.839 local terms energy: -525.028862 where: bonds (distance) C4'-P energy: -93.976 bonds (distance) P-C4' energy: -85.171 flat angles C4'-P-C4' energy: -112.305 flat angles P-C4'-P energy: -66.932 tors. eta vs tors. theta energy: -166.645 Dist. restrs. and SS energy: 16.251 (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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1677.572864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.572864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.370072 (E_RNA) where: Base-Base interactions energy: -1159.896 where: short stacking energy: -482.984 Base-Backbone interact. energy: 7.356 local terms energy: -537.830273 where: bonds (distance) C4'-P energy: -96.262 bonds (distance) P-C4' energy: -107.465 flat angles C4'-P-C4' energy: -116.565 flat angles P-C4'-P energy: -86.260 tors. eta vs tors. theta energy: -131.279 Dist. restrs. and SS energy: 12.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1507.462662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.462662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.259296 (E_RNA) where: Base-Base interactions energy: -1060.894 where: short stacking energy: -410.272 Base-Backbone interact. energy: 2.036 local terms energy: -480.402106 where: bonds (distance) C4'-P energy: -109.396 bonds (distance) P-C4' energy: -98.800 flat angles C4'-P-C4' energy: -104.253 flat angles P-C4'-P energy: -56.374 tors. eta vs tors. theta energy: -111.579 Dist. restrs. and SS energy: 31.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2364.240069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.240069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.125898 (E_RNA) where: Base-Base interactions energy: -1644.087 where: short stacking energy: -740.365 Base-Backbone interact. energy: 0.593 local terms energy: -733.631859 where: bonds (distance) C4'-P energy: -120.582 bonds (distance) P-C4' energy: -135.880 flat angles C4'-P-C4' energy: -152.181 flat angles P-C4'-P energy: -105.714 tors. eta vs tors. theta energy: -219.275 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2322.293181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.293181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.350699 (E_RNA) where: Base-Base interactions energy: -1611.140 where: short stacking energy: -692.797 Base-Backbone interact. energy: 0.375 local terms energy: -717.585318 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -131.167 flat angles C4'-P-C4' energy: -150.421 flat angles P-C4'-P energy: -95.770 tors. eta vs tors. theta energy: -213.953 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2263.989570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.989570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.060267 (E_RNA) where: Base-Base interactions energy: -1563.876 where: short stacking energy: -706.420 Base-Backbone interact. energy: -2.742 local terms energy: -708.442223 where: bonds (distance) C4'-P energy: -112.763 bonds (distance) P-C4' energy: -126.188 flat angles C4'-P-C4' energy: -151.628 flat angles P-C4'-P energy: -97.011 tors. eta vs tors. theta energy: -220.852 Dist. restrs. and SS energy: 11.071 (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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2119.826313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.826313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.715990 (E_RNA) where: Base-Base interactions energy: -1468.426 where: short stacking energy: -632.458 Base-Backbone interact. energy: -1.013 local terms energy: -653.277258 where: bonds (distance) C4'-P energy: -107.339 bonds (distance) P-C4' energy: -125.112 flat angles C4'-P-C4' energy: -139.301 flat angles P-C4'-P energy: -94.570 tors. eta vs tors. theta energy: -186.956 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -2045.271345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.271345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.051458 (E_RNA) where: Base-Base interactions energy: -1403.479 where: short stacking energy: -613.163 Base-Backbone interact. energy: 3.251 local terms energy: -656.823717 where: bonds (distance) C4'-P energy: -130.058 bonds (distance) P-C4' energy: -115.459 flat angles C4'-P-C4' energy: -131.998 flat angles P-C4'-P energy: -90.222 tors. eta vs tors. theta energy: -189.086 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1994.385889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.385889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.264630 (E_RNA) where: Base-Base interactions energy: -1392.954 where: short stacking energy: -598.478 Base-Backbone interact. energy: 1.002 local terms energy: -610.311772 where: bonds (distance) C4'-P energy: -108.718 bonds (distance) P-C4' energy: -106.825 flat angles C4'-P-C4' energy: -135.754 flat angles P-C4'-P energy: -83.440 tors. eta vs tors. theta energy: -175.575 Dist. restrs. and SS energy: 7.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1928.682706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.682706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.334708 (E_RNA) where: Base-Base interactions energy: -1362.540 where: short stacking energy: -584.172 Base-Backbone interact. energy: -1.472 local terms energy: -571.323137 where: bonds (distance) C4'-P energy: -92.883 bonds (distance) P-C4' energy: -101.666 flat angles C4'-P-C4' energy: -119.755 flat angles P-C4'-P energy: -79.654 tors. eta vs tors. theta energy: -177.366 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1812.984027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.984027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.725083 (E_RNA) where: Base-Base interactions energy: -1280.372 where: short stacking energy: -553.597 Base-Backbone interact. energy: -0.530 local terms energy: -554.823317 where: bonds (distance) C4'-P energy: -99.862 bonds (distance) P-C4' energy: -100.068 flat angles C4'-P-C4' energy: -113.414 flat angles P-C4'-P energy: -70.214 tors. eta vs tors. theta energy: -171.266 Dist. restrs. and SS energy: 22.741 (S_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: 222 Temperature: 1.300000 Total energy: -1647.144180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.144180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.246707 (E_RNA) where: Base-Base interactions energy: -1170.173 where: short stacking energy: -474.070 Base-Backbone interact. energy: -0.130 local terms energy: -497.944069 where: bonds (distance) C4'-P energy: -113.016 bonds (distance) P-C4' energy: -94.584 flat angles C4'-P-C4' energy: -112.361 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -126.941 Dist. restrs. and SS energy: 21.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1494.580802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.580802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.876622 (E_RNA) where: Base-Base interactions energy: -1042.659 where: short stacking energy: -413.862 Base-Backbone interact. energy: -0.518 local terms energy: -473.700229 where: bonds (distance) C4'-P energy: -93.528 bonds (distance) P-C4' energy: -94.138 flat angles C4'-P-C4' energy: -112.868 flat angles P-C4'-P energy: -71.768 tors. eta vs tors. theta energy: -101.398 Dist. restrs. and SS energy: 22.296 (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: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2392.398009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.398009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.979167 (E_RNA) where: Base-Base interactions energy: -1674.353 where: short stacking energy: -715.690 Base-Backbone interact. energy: -0.213 local terms energy: -729.413236 where: bonds (distance) C4'-P energy: -123.665 bonds (distance) P-C4' energy: -140.629 flat angles C4'-P-C4' energy: -151.637 flat angles P-C4'-P energy: -102.286 tors. eta vs tors. theta energy: -211.196 Dist. restrs. and SS energy: 11.581 (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: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2333.856677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.856677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.275079 (E_RNA) where: Base-Base interactions energy: -1635.428 where: short stacking energy: -704.965 Base-Backbone interact. energy: -1.693 local terms energy: -704.154536 where: bonds (distance) C4'-P energy: -124.586 bonds (distance) P-C4' energy: -126.037 flat angles C4'-P-C4' energy: -153.550 flat angles P-C4'-P energy: -87.929 tors. eta vs tors. theta energy: -212.052 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2230.245566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.245566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.281542 (E_RNA) where: Base-Base interactions energy: -1552.579 where: short stacking energy: -681.769 Base-Backbone interact. energy: 1.255 local terms energy: -683.957635 where: bonds (distance) C4'-P energy: -127.151 bonds (distance) P-C4' energy: -137.079 flat angles C4'-P-C4' energy: -137.926 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -202.495 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2151.386526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.386526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.555719 (E_RNA) where: Base-Base interactions energy: -1492.759 where: short stacking energy: -645.189 Base-Backbone interact. energy: -0.203 local terms energy: -667.593429 where: bonds (distance) C4'-P energy: -125.676 bonds (distance) P-C4' energy: -123.551 flat angles C4'-P-C4' energy: -130.299 flat angles P-C4'-P energy: -92.061 tors. eta vs tors. theta energy: -196.007 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2020.893505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.893505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.545567 (E_RNA) where: Base-Base interactions energy: -1412.875 where: short stacking energy: -582.589 Base-Backbone interact. energy: 2.988 local terms energy: -620.658483 where: bonds (distance) C4'-P energy: -113.243 bonds (distance) P-C4' energy: -130.427 flat angles C4'-P-C4' energy: -122.306 flat angles P-C4'-P energy: -86.311 tors. eta vs tors. theta energy: -168.371 Dist. restrs. and SS energy: 9.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1971.724227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.724227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.628456 (E_RNA) where: Base-Base interactions energy: -1387.351 where: short stacking energy: -598.981 Base-Backbone interact. energy: -1.869 local terms energy: -589.408625 where: bonds (distance) C4'-P energy: -107.369 bonds (distance) P-C4' energy: -115.200 flat angles C4'-P-C4' energy: -113.867 flat angles P-C4'-P energy: -90.561 tors. eta vs tors. theta energy: -162.412 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1947.930476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.930476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.423116 (E_RNA) where: Base-Base interactions energy: -1362.328 where: short stacking energy: -600.595 Base-Backbone interact. energy: -3.301 local terms energy: -586.794590 where: bonds (distance) C4'-P energy: -103.188 bonds (distance) P-C4' energy: -91.473 flat angles C4'-P-C4' energy: -143.093 flat angles P-C4'-P energy: -71.668 tors. eta vs tors. theta energy: -177.373 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: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1832.732566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.732566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.271057 (E_RNA) where: Base-Base interactions energy: -1261.362 where: short stacking energy: -518.858 Base-Backbone interact. energy: -1.446 local terms energy: -584.463131 where: bonds (distance) C4'-P energy: -99.935 bonds (distance) P-C4' energy: -115.924 flat angles C4'-P-C4' energy: -135.062 flat angles P-C4'-P energy: -84.284 tors. eta vs tors. theta energy: -149.258 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1625.169818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.169818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.091251 (E_RNA) where: Base-Base interactions energy: -1155.575 where: short stacking energy: -483.711 Base-Backbone interact. energy: 1.987 local terms energy: -487.504010 where: bonds (distance) C4'-P energy: -110.884 bonds (distance) P-C4' energy: -88.302 flat angles C4'-P-C4' energy: -110.362 flat angles P-C4'-P energy: -56.901 tors. eta vs tors. theta energy: -121.054 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: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1443.153093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.153093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.756647 (E_RNA) where: Base-Base interactions energy: -999.686 where: short stacking energy: -411.803 Base-Backbone interact. energy: 2.681 local terms energy: -480.751734 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -114.308 flat angles C4'-P-C4' energy: -104.188 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -112.679 Dist. restrs. and SS energy: 34.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2386.671340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.671340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.201830 (E_RNA) where: Base-Base interactions energy: -1671.560 where: short stacking energy: -720.319 Base-Backbone interact. energy: -2.363 local terms energy: -725.278405 where: bonds (distance) C4'-P energy: -134.393 bonds (distance) P-C4' energy: -138.822 flat angles C4'-P-C4' energy: -143.869 flat angles P-C4'-P energy: -99.504 tors. eta vs tors. theta energy: -208.690 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: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2307.590305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.590305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.976241 (E_RNA) where: Base-Base interactions energy: -1638.857 where: short stacking energy: -685.486 Base-Backbone interact. energy: -1.263 local terms energy: -672.855769 where: bonds (distance) C4'-P energy: -112.039 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -141.857 flat angles P-C4'-P energy: -99.267 tors. eta vs tors. theta energy: -199.811 Dist. restrs. and SS energy: 5.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2246.399049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.399049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.513788 (E_RNA) where: Base-Base interactions energy: -1577.205 where: short stacking energy: -692.247 Base-Backbone interact. energy: -0.819 local terms energy: -674.489119 where: bonds (distance) C4'-P energy: -115.633 bonds (distance) P-C4' energy: -123.001 flat angles C4'-P-C4' energy: -137.304 flat angles P-C4'-P energy: -93.663 tors. eta vs tors. theta energy: -204.889 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2172.886568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.886568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.581951 (E_RNA) where: Base-Base interactions energy: -1522.072 where: short stacking energy: -651.928 Base-Backbone interact. energy: -1.597 local terms energy: -655.912546 where: bonds (distance) C4'-P energy: -120.420 bonds (distance) P-C4' energy: -106.369 flat angles C4'-P-C4' energy: -139.349 flat angles P-C4'-P energy: -88.301 tors. eta vs tors. theta energy: -201.473 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2046.986955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.986955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.517492 (E_RNA) where: Base-Base interactions energy: -1435.503 where: short stacking energy: -620.180 Base-Backbone interact. energy: 2.515 local terms energy: -619.529392 where: bonds (distance) C4'-P energy: -94.704 bonds (distance) P-C4' energy: -121.412 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -91.617 tors. eta vs tors. theta energy: -185.605 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: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1965.223007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.223007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.349225 (E_RNA) where: Base-Base interactions energy: -1373.327 where: short stacking energy: -594.986 Base-Backbone interact. energy: -3.324 local terms energy: -595.698850 where: bonds (distance) C4'-P energy: -116.455 bonds (distance) P-C4' energy: -103.285 flat angles C4'-P-C4' energy: -118.308 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -165.997 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1884.709194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.709194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.338606 (E_RNA) where: Base-Base interactions energy: -1317.907 where: short stacking energy: -583.173 Base-Backbone interact. energy: 2.020 local terms energy: -574.451366 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -110.023 flat angles C4'-P-C4' energy: -134.120 flat angles P-C4'-P energy: -84.459 tors. eta vs tors. theta energy: -164.398 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: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1818.038932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.038932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.264494 (E_RNA) where: Base-Base interactions energy: -1293.294 where: short stacking energy: -532.811 Base-Backbone interact. energy: -2.441 local terms energy: -536.529528 where: bonds (distance) C4'-P energy: -103.945 bonds (distance) P-C4' energy: -105.196 flat angles C4'-P-C4' energy: -117.233 flat angles P-C4'-P energy: -61.171 tors. eta vs tors. theta energy: -148.986 Dist. restrs. and SS energy: 14.226 (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: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1615.329958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.329958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.166368 (E_RNA) where: Base-Base interactions energy: -1137.970 where: short stacking energy: -436.414 Base-Backbone interact. energy: -2.548 local terms energy: -486.648864 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -101.960 flat angles C4'-P-C4' energy: -109.382 flat angles P-C4'-P energy: -73.015 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 11.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1413.407643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.407643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.796417 (E_RNA) where: Base-Base interactions energy: -972.196 where: short stacking energy: -421.632 Base-Backbone interact. energy: 1.951 local terms energy: -476.551956 where: bonds (distance) C4'-P energy: -79.789 bonds (distance) P-C4' energy: -100.298 flat angles C4'-P-C4' energy: -114.836 flat angles P-C4'-P energy: -67.559 tors. eta vs tors. theta energy: -114.070 Dist. restrs. and SS energy: 33.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2371.146463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.146463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.858633 (E_RNA) where: Base-Base interactions energy: -1650.452 where: short stacking energy: -708.320 Base-Backbone interact. energy: 0.357 local terms energy: -732.762970 where: bonds (distance) C4'-P energy: -133.933 bonds (distance) P-C4' energy: -127.908 flat angles C4'-P-C4' energy: -146.487 flat angles P-C4'-P energy: -103.467 tors. eta vs tors. theta energy: -220.968 Dist. restrs. and SS energy: 11.712 (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: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2335.050060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.050060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.261048 (E_RNA) where: Base-Base interactions energy: -1609.712 where: short stacking energy: -690.155 Base-Backbone interact. energy: -3.391 local terms energy: -730.158912 where: bonds (distance) C4'-P energy: -135.318 bonds (distance) P-C4' energy: -138.828 flat angles C4'-P-C4' energy: -150.230 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -219.074 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2261.710222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.710222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.839031 (E_RNA) where: Base-Base interactions energy: -1559.563 where: short stacking energy: -678.203 Base-Backbone interact. energy: 0.499 local terms energy: -709.774486 where: bonds (distance) C4'-P energy: -137.584 bonds (distance) P-C4' energy: -114.923 flat angles C4'-P-C4' energy: -148.457 flat angles P-C4'-P energy: -101.026 tors. eta vs tors. theta energy: -207.785 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2185.206142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.033299 (E_RNA) where: Base-Base interactions energy: -1543.544 where: short stacking energy: -689.337 Base-Backbone interact. energy: -0.632 local terms energy: -653.857093 where: bonds (distance) C4'-P energy: -99.895 bonds (distance) P-C4' energy: -111.074 flat angles C4'-P-C4' energy: -144.038 flat angles P-C4'-P energy: -97.351 tors. eta vs tors. theta energy: -201.499 Dist. restrs. and SS energy: 12.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2060.232965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.232965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.080587 (E_RNA) where: Base-Base interactions energy: -1448.892 where: short stacking energy: -627.765 Base-Backbone interact. energy: -1.493 local terms energy: -616.695003 where: bonds (distance) C4'-P energy: -116.201 bonds (distance) P-C4' energy: -93.820 flat angles C4'-P-C4' energy: -143.756 flat angles P-C4'-P energy: -80.149 tors. eta vs tors. theta energy: -182.769 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1946.295359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.295359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.585541 (E_RNA) where: Base-Base interactions energy: -1327.076 where: short stacking energy: -562.605 Base-Backbone interact. energy: 0.206 local terms energy: -625.715495 where: bonds (distance) C4'-P energy: -113.267 bonds (distance) P-C4' energy: -128.325 flat angles C4'-P-C4' energy: -121.078 flat angles P-C4'-P energy: -90.636 tors. eta vs tors. theta energy: -172.409 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: 225 Temperature: 1.200000 Total energy: -1919.654860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.654860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.175252 (E_RNA) where: Base-Base interactions energy: -1349.215 where: short stacking energy: -584.107 Base-Backbone interact. energy: -2.674 local terms energy: -572.286491 where: bonds (distance) C4'-P energy: -115.048 bonds (distance) P-C4' energy: -108.638 flat angles C4'-P-C4' energy: -120.718 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -159.240 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1863.342746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.342746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.110120 (E_RNA) where: Base-Base interactions energy: -1318.169 where: short stacking energy: -526.019 Base-Backbone interact. energy: 0.530 local terms energy: -556.471387 where: bonds (distance) C4'-P energy: -104.601 bonds (distance) P-C4' energy: -105.541 flat angles C4'-P-C4' energy: -117.547 flat angles P-C4'-P energy: -79.754 tors. eta vs tors. theta energy: -149.029 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1656.479428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.479428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.489688 (E_RNA) where: Base-Base interactions energy: -1173.940 where: short stacking energy: -478.909 Base-Backbone interact. energy: 0.148 local terms energy: -496.697290 where: bonds (distance) C4'-P energy: -101.738 bonds (distance) P-C4' energy: -97.458 flat angles C4'-P-C4' energy: -104.784 flat angles P-C4'-P energy: -71.701 tors. eta vs tors. theta energy: -121.017 Dist. restrs. and SS energy: 14.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1459.847224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.847224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.339093 (E_RNA) where: Base-Base interactions energy: -1004.549 where: short stacking energy: -422.869 Base-Backbone interact. energy: -0.668 local terms energy: -490.122440 where: bonds (distance) C4'-P energy: -109.035 bonds (distance) P-C4' energy: -100.466 flat angles C4'-P-C4' energy: -103.549 flat angles P-C4'-P energy: -66.685 tors. eta vs tors. theta energy: -110.388 Dist. restrs. and SS energy: 35.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2396.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.011994 (E_RNA) where: Base-Base interactions energy: -1669.536 where: short stacking energy: -725.436 Base-Backbone interact. energy: 1.943 local terms energy: -740.419101 where: bonds (distance) C4'-P energy: -128.438 bonds (distance) P-C4' energy: -133.113 flat angles C4'-P-C4' energy: -153.081 flat angles P-C4'-P energy: -103.894 tors. eta vs tors. theta energy: -221.894 Dist. restrs. and SS energy: 11.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2338.365014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.365014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.612616 (E_RNA) where: Base-Base interactions energy: -1624.410 where: short stacking energy: -708.701 Base-Backbone interact. energy: -4.772 local terms energy: -715.430354 where: bonds (distance) C4'-P energy: -118.636 bonds (distance) P-C4' energy: -124.752 flat angles C4'-P-C4' energy: -148.126 flat angles P-C4'-P energy: -101.458 tors. eta vs tors. theta energy: -222.459 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -2243.411819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.411819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.173212 (E_RNA) where: Base-Base interactions energy: -1551.035 where: short stacking energy: -683.451 Base-Backbone interact. energy: -1.026 local terms energy: -698.112389 where: bonds (distance) C4'-P energy: -121.479 bonds (distance) P-C4' energy: -110.517 flat angles C4'-P-C4' energy: -149.540 flat angles P-C4'-P energy: -107.813 tors. eta vs tors. theta energy: -208.763 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: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2160.288632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.288632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.578229 (E_RNA) where: Base-Base interactions energy: -1515.353 where: short stacking energy: -675.118 Base-Backbone interact. energy: -0.667 local terms energy: -651.559147 where: bonds (distance) C4'-P energy: -110.948 bonds (distance) P-C4' energy: -113.153 flat angles C4'-P-C4' energy: -144.146 flat angles P-C4'-P energy: -95.163 tors. eta vs tors. theta energy: -188.148 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2045.220319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.220319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.201247 (E_RNA) where: Base-Base interactions energy: -1436.228 where: short stacking energy: -616.563 Base-Backbone interact. energy: 1.771 local terms energy: -616.744650 where: bonds (distance) C4'-P energy: -109.462 bonds (distance) P-C4' energy: -119.525 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -179.709 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1958.499124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.499124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.824156 (E_RNA) where: Base-Base interactions energy: -1377.393 where: short stacking energy: -573.181 Base-Backbone interact. energy: -2.950 local terms energy: -589.481446 where: bonds (distance) C4'-P energy: -99.417 bonds (distance) P-C4' energy: -111.121 flat angles C4'-P-C4' energy: -133.732 flat angles P-C4'-P energy: -77.023 tors. eta vs tors. theta energy: -168.188 Dist. restrs. and SS energy: 11.325 (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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1898.580096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.580096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.372104 (E_RNA) where: Base-Base interactions energy: -1326.272 where: short stacking energy: -548.363 Base-Backbone interact. energy: -6.049 local terms energy: -575.051214 where: bonds (distance) C4'-P energy: -103.878 bonds (distance) P-C4' energy: -107.195 flat angles C4'-P-C4' energy: -122.782 flat angles P-C4'-P energy: -84.559 tors. eta vs tors. theta energy: -156.637 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1838.784177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.784177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.673580 (E_RNA) where: Base-Base interactions energy: -1295.635 where: short stacking energy: -549.687 Base-Backbone interact. energy: -0.184 local terms energy: -554.854475 where: bonds (distance) C4'-P energy: -88.515 bonds (distance) P-C4' energy: -111.489 flat angles C4'-P-C4' energy: -117.955 flat angles P-C4'-P energy: -86.468 tors. eta vs tors. theta energy: -150.427 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: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1706.155005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.155005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.084842 (E_RNA) where: Base-Base interactions energy: -1199.587 where: short stacking energy: -495.151 Base-Backbone interact. energy: 4.336 local terms energy: -530.834124 where: bonds (distance) C4'-P energy: -93.300 bonds (distance) P-C4' energy: -112.511 flat angles C4'-P-C4' energy: -130.268 flat angles P-C4'-P energy: -73.091 tors. eta vs tors. theta energy: -121.664 Dist. restrs. and SS energy: 19.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1523.140162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.140162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.720390 (E_RNA) where: Base-Base interactions energy: -1042.841 where: short stacking energy: -414.802 Base-Backbone interact. energy: -2.233 local terms energy: -509.646222 where: bonds (distance) C4'-P energy: -89.450 bonds (distance) P-C4' energy: -122.546 flat angles C4'-P-C4' energy: -108.933 flat angles P-C4'-P energy: -59.292 tors. eta vs tors. theta energy: -129.425 Dist. restrs. and SS energy: 31.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2364.817160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.817160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.317686 (E_RNA) where: Base-Base interactions energy: -1665.358 where: short stacking energy: -723.928 Base-Backbone interact. energy: 0.182 local terms energy: -713.141590 where: bonds (distance) C4'-P energy: -122.550 bonds (distance) P-C4' energy: -126.416 flat angles C4'-P-C4' energy: -139.395 flat angles P-C4'-P energy: -101.249 tors. eta vs tors. theta energy: -223.532 Dist. restrs. and SS energy: 13.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2345.210460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.210460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.756915 (E_RNA) where: Base-Base interactions energy: -1635.990 where: short stacking energy: -711.730 Base-Backbone interact. energy: -1.344 local terms energy: -713.422963 where: bonds (distance) C4'-P energy: -116.567 bonds (distance) P-C4' energy: -137.247 flat angles C4'-P-C4' energy: -149.568 flat angles P-C4'-P energy: -93.933 tors. eta vs tors. theta energy: -216.109 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2207.684828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.684828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.570704 (E_RNA) where: Base-Base interactions energy: -1523.742 where: short stacking energy: -668.795 Base-Backbone interact. energy: -0.023 local terms energy: -691.805663 where: bonds (distance) C4'-P energy: -114.816 bonds (distance) P-C4' energy: -124.583 flat angles C4'-P-C4' energy: -153.205 flat angles P-C4'-P energy: -89.845 tors. eta vs tors. theta energy: -209.356 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2160.163100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.163100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.309571 (E_RNA) where: Base-Base interactions energy: -1531.201 where: short stacking energy: -655.366 Base-Backbone interact. energy: 4.960 local terms energy: -640.069109 where: bonds (distance) C4'-P energy: -109.804 bonds (distance) P-C4' energy: -108.028 flat angles C4'-P-C4' energy: -134.679 flat angles P-C4'-P energy: -85.892 tors. eta vs tors. theta energy: -201.666 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: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2011.218312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.218312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.171786 (E_RNA) where: Base-Base interactions energy: -1403.731 where: short stacking energy: -575.363 Base-Backbone interact. energy: -0.132 local terms energy: -615.308384 where: bonds (distance) C4'-P energy: -104.873 bonds (distance) P-C4' energy: -111.127 flat angles C4'-P-C4' energy: -138.869 flat angles P-C4'-P energy: -91.003 tors. eta vs tors. theta energy: -169.436 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1946.953941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.953941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.251002 (E_RNA) where: Base-Base interactions energy: -1374.902 where: short stacking energy: -595.462 Base-Backbone interact. energy: -2.029 local terms energy: -582.319492 where: bonds (distance) C4'-P energy: -101.709 bonds (distance) P-C4' energy: -102.669 flat angles C4'-P-C4' energy: -138.948 flat angles P-C4'-P energy: -78.032 tors. eta vs tors. theta energy: -160.962 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1907.253864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.253864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.181081 (E_RNA) where: Base-Base interactions energy: -1344.773 where: short stacking energy: -552.073 Base-Backbone interact. energy: -1.849 local terms energy: -571.558895 where: bonds (distance) C4'-P energy: -106.088 bonds (distance) P-C4' energy: -118.477 flat angles C4'-P-C4' energy: -119.908 flat angles P-C4'-P energy: -70.541 tors. eta vs tors. theta energy: -156.544 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1850.435575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.435575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.205471 (E_RNA) where: Base-Base interactions energy: -1313.973 where: short stacking energy: -566.039 Base-Backbone interact. energy: -2.026 local terms energy: -549.206469 where: bonds (distance) C4'-P energy: -93.257 bonds (distance) P-C4' energy: -97.113 flat angles C4'-P-C4' energy: -127.804 flat angles P-C4'-P energy: -75.083 tors. eta vs tors. theta energy: -155.949 Dist. restrs. and SS energy: 14.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1667.943692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.943692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.031223 (E_RNA) where: Base-Base interactions energy: -1172.748 where: short stacking energy: -481.916 Base-Backbone interact. energy: 3.230 local terms energy: -509.512936 where: bonds (distance) C4'-P energy: -85.346 bonds (distance) P-C4' energy: -102.905 flat angles C4'-P-C4' energy: -116.952 flat angles P-C4'-P energy: -71.099 tors. eta vs tors. theta energy: -133.210 Dist. restrs. and SS energy: 11.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1567.072902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.797421 (E_RNA) where: Base-Base interactions energy: -1085.280 where: short stacking energy: -437.410 Base-Backbone interact. energy: 2.071 local terms energy: -508.588538 where: bonds (distance) C4'-P energy: -111.466 bonds (distance) P-C4' energy: -87.304 flat angles C4'-P-C4' energy: -112.556 flat angles P-C4'-P energy: -66.257 tors. eta vs tors. theta energy: -131.005 Dist. restrs. and SS energy: 24.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2353.630100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.630100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.852610 (E_RNA) where: Base-Base interactions energy: -1649.895 where: short stacking energy: -722.912 Base-Backbone interact. energy: -0.086 local terms energy: -716.871939 where: bonds (distance) C4'-P energy: -121.863 bonds (distance) P-C4' energy: -130.947 flat angles C4'-P-C4' energy: -153.038 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -214.658 Dist. restrs. and SS energy: 13.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2339.276557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.276557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.738937 (E_RNA) where: Base-Base interactions energy: -1625.613 where: short stacking energy: -719.160 Base-Backbone interact. energy: -1.203 local terms energy: -716.923308 where: bonds (distance) C4'-P energy: -129.886 bonds (distance) P-C4' energy: -124.357 flat angles C4'-P-C4' energy: -147.421 flat angles P-C4'-P energy: -92.438 tors. eta vs tors. theta energy: -222.822 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2235.011186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.011186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.806095 (E_RNA) where: Base-Base interactions energy: -1551.746 where: short stacking energy: -681.606 Base-Backbone interact. energy: -1.193 local terms energy: -684.866918 where: bonds (distance) C4'-P energy: -125.650 bonds (distance) P-C4' energy: -116.038 flat angles C4'-P-C4' energy: -150.413 flat angles P-C4'-P energy: -90.440 tors. eta vs tors. theta energy: -202.325 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2205.979569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.979569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.569749 (E_RNA) where: Base-Base interactions energy: -1519.653 where: short stacking energy: -643.623 Base-Backbone interact. energy: -3.782 local terms energy: -688.134839 where: bonds (distance) C4'-P energy: -116.880 bonds (distance) P-C4' energy: -130.945 flat angles C4'-P-C4' energy: -145.791 flat angles P-C4'-P energy: -100.472 tors. eta vs tors. theta energy: -194.047 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2045.552842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.552842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.317195 (E_RNA) where: Base-Base interactions energy: -1409.823 where: short stacking energy: -598.483 Base-Backbone interact. energy: -1.410 local terms energy: -638.083601 where: bonds (distance) C4'-P energy: -109.785 bonds (distance) P-C4' energy: -125.002 flat angles C4'-P-C4' energy: -132.558 flat angles P-C4'-P energy: -85.860 tors. eta vs tors. theta energy: -184.878 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: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1977.123670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.123670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.314041 (E_RNA) where: Base-Base interactions energy: -1396.743 where: short stacking energy: -579.887 Base-Backbone interact. energy: -1.489 local terms energy: -585.081349 where: bonds (distance) C4'-P energy: -114.586 bonds (distance) P-C4' energy: -100.223 flat angles C4'-P-C4' energy: -118.384 flat angles P-C4'-P energy: -92.428 tors. eta vs tors. theta energy: -159.459 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: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1932.705649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.621463 (E_RNA) where: Base-Base interactions energy: -1363.359 where: short stacking energy: -596.424 Base-Backbone interact. energy: 0.405 local terms energy: -577.668224 where: bonds (distance) C4'-P energy: -107.617 bonds (distance) P-C4' energy: -120.476 flat angles C4'-P-C4' energy: -139.490 flat angles P-C4'-P energy: -64.748 tors. eta vs tors. theta energy: -145.337 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: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1848.514173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.514173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.770742 (E_RNA) where: Base-Base interactions energy: -1301.944 where: short stacking energy: -541.884 Base-Backbone interact. energy: -2.758 local terms energy: -556.068417 where: bonds (distance) C4'-P energy: -105.936 bonds (distance) P-C4' energy: -104.876 flat angles C4'-P-C4' energy: -107.979 flat angles P-C4'-P energy: -82.289 tors. eta vs tors. theta energy: -154.989 Dist. restrs. and SS energy: 12.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1650.669660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.669660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.035478 (E_RNA) where: Base-Base interactions energy: -1133.759 where: short stacking energy: -473.159 Base-Backbone interact. energy: -0.410 local terms energy: -533.865676 where: bonds (distance) C4'-P energy: -112.637 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -116.311 flat angles P-C4'-P energy: -72.343 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 17.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1593.828541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.828541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.558004 (E_RNA) where: Base-Base interactions energy: -1100.996 where: short stacking energy: -461.545 Base-Backbone interact. energy: 0.184 local terms energy: -519.745038 where: bonds (distance) C4'-P energy: -104.131 bonds (distance) P-C4' energy: -102.686 flat angles C4'-P-C4' energy: -118.084 flat angles P-C4'-P energy: -66.796 tors. eta vs tors. theta energy: -128.048 Dist. restrs. and SS energy: 26.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2343.529602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.529602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.425361 (E_RNA) where: Base-Base interactions energy: -1641.123 where: short stacking energy: -734.981 Base-Backbone interact. energy: 4.971 local terms energy: -716.272863 where: bonds (distance) C4'-P energy: -118.573 bonds (distance) P-C4' energy: -126.758 flat angles C4'-P-C4' energy: -152.297 flat angles P-C4'-P energy: -100.450 tors. eta vs tors. theta energy: -218.195 Dist. restrs. and SS energy: 8.896 (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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2349.379526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.379526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.803950 (E_RNA) where: Base-Base interactions energy: -1637.527 where: short stacking energy: -714.063 Base-Backbone interact. energy: -0.602 local terms energy: -714.675247 where: bonds (distance) C4'-P energy: -116.835 bonds (distance) P-C4' energy: -132.107 flat angles C4'-P-C4' energy: -144.635 flat angles P-C4'-P energy: -102.139 tors. eta vs tors. theta energy: -218.958 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2257.631340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.631340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.358836 (E_RNA) where: Base-Base interactions energy: -1555.562 where: short stacking energy: -671.209 Base-Backbone interact. energy: 1.726 local terms energy: -707.523590 where: bonds (distance) C4'-P energy: -128.687 bonds (distance) P-C4' energy: -134.024 flat angles C4'-P-C4' energy: -141.434 flat angles P-C4'-P energy: -96.009 tors. eta vs tors. theta energy: -207.370 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2186.706425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.706425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.847884 (E_RNA) where: Base-Base interactions energy: -1490.482 where: short stacking energy: -672.277 Base-Backbone interact. energy: -0.288 local terms energy: -703.077476 where: bonds (distance) C4'-P energy: -133.745 bonds (distance) P-C4' energy: -112.880 flat angles C4'-P-C4' energy: -142.245 flat angles P-C4'-P energy: -107.014 tors. eta vs tors. theta energy: -207.193 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: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2063.376857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.376857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.630546 (E_RNA) where: Base-Base interactions energy: -1423.842 where: short stacking energy: -640.545 Base-Backbone interact. energy: 0.655 local terms energy: -648.444000 where: bonds (distance) C4'-P energy: -119.751 bonds (distance) P-C4' energy: -129.893 flat angles C4'-P-C4' energy: -138.773 flat angles P-C4'-P energy: -71.669 tors. eta vs tors. theta energy: -188.359 Dist. restrs. and SS energy: 8.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1989.295999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.295999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.714876 (E_RNA) where: Base-Base interactions energy: -1447.860 where: short stacking energy: -613.349 Base-Backbone interact. energy: 2.012 local terms energy: -551.867267 where: bonds (distance) C4'-P energy: -82.408 bonds (distance) P-C4' energy: -97.413 flat angles C4'-P-C4' energy: -126.076 flat angles P-C4'-P energy: -65.229 tors. eta vs tors. theta energy: -180.741 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1918.275122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.275122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.280720 (E_RNA) where: Base-Base interactions energy: -1345.310 where: short stacking energy: -549.539 Base-Backbone interact. energy: 0.969 local terms energy: -582.939930 where: bonds (distance) C4'-P energy: -102.308 bonds (distance) P-C4' energy: -115.574 flat angles C4'-P-C4' energy: -128.672 flat angles P-C4'-P energy: -73.506 tors. eta vs tors. theta energy: -162.881 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: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1826.849650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.849650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.309347 (E_RNA) where: Base-Base interactions energy: -1280.129 where: short stacking energy: -519.087 Base-Backbone interact. energy: 4.571 local terms energy: -563.750962 where: bonds (distance) C4'-P energy: -95.854 bonds (distance) P-C4' energy: -114.448 flat angles C4'-P-C4' energy: -139.572 flat angles P-C4'-P energy: -75.607 tors. eta vs tors. theta energy: -138.269 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1656.299658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.299658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.336434 (E_RNA) where: Base-Base interactions energy: -1167.971 where: short stacking energy: -495.631 Base-Backbone interact. energy: 3.001 local terms energy: -513.365673 where: bonds (distance) C4'-P energy: -107.903 bonds (distance) P-C4' energy: -96.430 flat angles C4'-P-C4' energy: -122.774 flat angles P-C4'-P energy: -62.434 tors. eta vs tors. theta energy: -123.825 Dist. restrs. and SS energy: 22.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1554.727576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.727576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.369124 (E_RNA) where: Base-Base interactions energy: -1111.060 where: short stacking energy: -468.007 Base-Backbone interact. energy: -0.991 local terms energy: -465.318328 where: bonds (distance) C4'-P energy: -85.839 bonds (distance) P-C4' energy: -87.596 flat angles C4'-P-C4' energy: -117.208 flat angles P-C4'-P energy: -60.705 tors. eta vs tors. theta energy: -113.971 Dist. restrs. and SS energy: 22.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2371.731909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.731909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.780270 (E_RNA) where: Base-Base interactions energy: -1648.446 where: short stacking energy: -713.649 Base-Backbone interact. energy: 0.257 local terms energy: -732.591755 where: bonds (distance) C4'-P energy: -124.306 bonds (distance) P-C4' energy: -135.337 flat angles C4'-P-C4' energy: -145.221 flat angles P-C4'-P energy: -107.608 tors. eta vs tors. theta energy: -220.121 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: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2363.301649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.301649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.365708 (E_RNA) where: Base-Base interactions energy: -1643.397 where: short stacking energy: -713.835 Base-Backbone interact. energy: -1.035 local terms energy: -723.933740 where: bonds (distance) C4'-P energy: -132.366 bonds (distance) P-C4' energy: -120.297 flat angles C4'-P-C4' energy: -144.449 flat angles P-C4'-P energy: -102.060 tors. eta vs tors. theta energy: -224.762 Dist. restrs. and SS energy: 5.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2238.546372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.546372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.831779 (E_RNA) where: Base-Base interactions energy: -1564.467 where: short stacking energy: -689.742 Base-Backbone interact. energy: -0.701 local terms energy: -680.663576 where: bonds (distance) C4'-P energy: -121.679 bonds (distance) P-C4' energy: -116.110 flat angles C4'-P-C4' energy: -143.609 flat angles P-C4'-P energy: -89.395 tors. eta vs tors. theta energy: -209.870 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2170.616446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.616446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.498785 (E_RNA) where: Base-Base interactions energy: -1503.561 where: short stacking energy: -655.779 Base-Backbone interact. energy: 1.384 local terms energy: -674.322490 where: bonds (distance) C4'-P energy: -124.482 bonds (distance) P-C4' energy: -116.900 flat angles C4'-P-C4' energy: -148.011 flat angles P-C4'-P energy: -86.953 tors. eta vs tors. theta energy: -197.976 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2063.126909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.126909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.068820 (E_RNA) where: Base-Base interactions energy: -1425.174 where: short stacking energy: -619.824 Base-Backbone interact. energy: -2.390 local terms energy: -643.505549 where: bonds (distance) C4'-P energy: -106.992 bonds (distance) P-C4' energy: -125.793 flat angles C4'-P-C4' energy: -134.724 flat angles P-C4'-P energy: -84.699 tors. eta vs tors. theta energy: -191.298 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1988.713185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.713185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.451927 (E_RNA) where: Base-Base interactions energy: -1399.541 where: short stacking energy: -598.956 Base-Backbone interact. energy: -1.607 local terms energy: -593.303948 where: bonds (distance) C4'-P energy: -104.345 bonds (distance) P-C4' energy: -104.361 flat angles C4'-P-C4' energy: -121.128 flat angles P-C4'-P energy: -86.381 tors. eta vs tors. theta energy: -177.088 Dist. restrs. and SS energy: 5.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1913.232543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.232543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.020353 (E_RNA) where: Base-Base interactions energy: -1337.800 where: short stacking energy: -566.837 Base-Backbone interact. energy: -1.352 local terms energy: -586.868622 where: bonds (distance) C4'-P energy: -110.448 bonds (distance) P-C4' energy: -119.144 flat angles C4'-P-C4' energy: -124.706 flat angles P-C4'-P energy: -79.336 tors. eta vs tors. theta energy: -153.234 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1833.889844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.889844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.900261 (E_RNA) where: Base-Base interactions energy: -1267.807 where: short stacking energy: -519.617 Base-Backbone interact. energy: 4.698 local terms energy: -582.791456 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -108.011 flat angles C4'-P-C4' energy: -124.613 flat angles P-C4'-P energy: -95.300 tors. eta vs tors. theta energy: -156.218 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1643.430939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.430939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.442560 (E_RNA) where: Base-Base interactions energy: -1159.701 where: short stacking energy: -459.146 Base-Backbone interact. energy: 0.377 local terms energy: -500.118427 where: bonds (distance) C4'-P energy: -98.686 bonds (distance) P-C4' energy: -107.773 flat angles C4'-P-C4' energy: -124.435 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -129.737 Dist. restrs. and SS energy: 16.012 (S_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: 230 Temperature: 1.350000 Total energy: -1541.366741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.366741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.747133 (E_RNA) where: Base-Base interactions energy: -1066.779 where: short stacking energy: -427.465 Base-Backbone interact. energy: 0.089 local terms energy: -493.057564 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -95.156 flat angles C4'-P-C4' energy: -107.061 flat angles P-C4'-P energy: -72.022 tors. eta vs tors. theta energy: -111.270 Dist. restrs. and SS energy: 18.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2360.905094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.905094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.540597 (E_RNA) where: Base-Base interactions energy: -1629.017 where: short stacking energy: -728.919 Base-Backbone interact. energy: 0.149 local terms energy: -745.672882 where: bonds (distance) C4'-P energy: -140.019 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -98.554 tors. eta vs tors. theta energy: -223.548 Dist. restrs. and SS energy: 13.636 (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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2333.767259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.767259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.701778 (E_RNA) where: Base-Base interactions energy: -1612.769 where: short stacking energy: -694.609 Base-Backbone interact. energy: -1.595 local terms energy: -723.338059 where: bonds (distance) C4'-P energy: -127.537 bonds (distance) P-C4' energy: -138.252 flat angles C4'-P-C4' energy: -149.457 flat angles P-C4'-P energy: -99.176 tors. eta vs tors. theta energy: -208.915 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2258.961644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.961644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.623476 (E_RNA) where: Base-Base interactions energy: -1572.629 where: short stacking energy: -689.616 Base-Backbone interact. energy: -0.359 local terms energy: -695.634890 where: bonds (distance) C4'-P energy: -108.728 bonds (distance) P-C4' energy: -133.374 flat angles C4'-P-C4' energy: -146.591 flat angles P-C4'-P energy: -101.395 tors. eta vs tors. theta energy: -205.547 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: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2159.161466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.161466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.865424 (E_RNA) where: Base-Base interactions energy: -1504.736 where: short stacking energy: -682.543 Base-Backbone interact. energy: 2.765 local terms energy: -671.894492 where: bonds (distance) C4'-P energy: -133.355 bonds (distance) P-C4' energy: -113.249 flat angles C4'-P-C4' energy: -149.204 flat angles P-C4'-P energy: -80.862 tors. eta vs tors. theta energy: -195.224 Dist. restrs. and SS energy: 14.704 (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: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2046.142499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.142499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.405649 (E_RNA) where: Base-Base interactions energy: -1418.565 where: short stacking energy: -602.879 Base-Backbone interact. energy: -3.233 local terms energy: -631.608515 where: bonds (distance) C4'-P energy: -101.158 bonds (distance) P-C4' energy: -132.201 flat angles C4'-P-C4' energy: -136.699 flat angles P-C4'-P energy: -82.021 tors. eta vs tors. theta energy: -179.530 Dist. restrs. and SS energy: 7.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1976.219384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.721944 (E_RNA) where: Base-Base interactions energy: -1405.210 where: short stacking energy: -556.317 Base-Backbone interact. energy: 2.376 local terms energy: -577.887882 where: bonds (distance) C4'-P energy: -113.376 bonds (distance) P-C4' energy: -104.451 flat angles C4'-P-C4' energy: -119.388 flat angles P-C4'-P energy: -73.638 tors. eta vs tors. theta energy: -167.035 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1934.264168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.264168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.075113 (E_RNA) where: Base-Base interactions energy: -1350.857 where: short stacking energy: -566.331 Base-Backbone interact. energy: 1.546 local terms energy: -591.764043 where: bonds (distance) C4'-P energy: -116.984 bonds (distance) P-C4' energy: -109.043 flat angles C4'-P-C4' energy: -119.764 flat angles P-C4'-P energy: -83.417 tors. eta vs tors. theta energy: -162.556 Dist. restrs. and SS energy: 6.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1843.327239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.327239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.005240 (E_RNA) where: Base-Base interactions energy: -1290.661 where: short stacking energy: -559.322 Base-Backbone interact. energy: 1.166 local terms energy: -567.509507 where: bonds (distance) C4'-P energy: -105.742 bonds (distance) P-C4' energy: -98.710 flat angles C4'-P-C4' energy: -123.689 flat angles P-C4'-P energy: -77.106 tors. eta vs tors. theta energy: -162.263 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1630.140499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.140499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.732964 (E_RNA) where: Base-Base interactions energy: -1128.655 where: short stacking energy: -477.527 Base-Backbone interact. energy: -0.530 local terms energy: -530.547789 where: bonds (distance) C4'-P energy: -110.769 bonds (distance) P-C4' energy: -113.475 flat angles C4'-P-C4' energy: -104.364 flat angles P-C4'-P energy: -77.427 tors. eta vs tors. theta energy: -124.514 Dist. restrs. and SS energy: 29.592 (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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1591.106657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.106657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.197903 (E_RNA) where: Base-Base interactions energy: -1128.356 where: short stacking energy: -470.226 Base-Backbone interact. energy: 2.343 local terms energy: -481.184832 where: bonds (distance) C4'-P energy: -85.918 bonds (distance) P-C4' energy: -94.649 flat angles C4'-P-C4' energy: -107.894 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -126.254 Dist. restrs. and SS energy: 16.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2384.402591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.402591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.478354 (E_RNA) where: Base-Base interactions energy: -1674.590 where: short stacking energy: -739.623 Base-Backbone interact. energy: 0.531 local terms energy: -719.419161 where: bonds (distance) C4'-P energy: -125.284 bonds (distance) P-C4' energy: -122.278 flat angles C4'-P-C4' energy: -144.746 flat angles P-C4'-P energy: -103.459 tors. eta vs tors. theta energy: -223.652 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2345.095741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.095741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.711641 (E_RNA) where: Base-Base interactions energy: -1656.283 where: short stacking energy: -720.184 Base-Backbone interact. energy: -2.668 local terms energy: -693.760678 where: bonds (distance) C4'-P energy: -116.712 bonds (distance) P-C4' energy: -111.221 flat angles C4'-P-C4' energy: -153.849 flat angles P-C4'-P energy: -94.737 tors. eta vs tors. theta energy: -217.242 Dist. restrs. and SS energy: 7.616 (S_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: 232 Temperature: 1.000000 Total energy: -2242.018285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.018285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.505999 (E_RNA) where: Base-Base interactions energy: -1570.747 where: short stacking energy: -682.041 Base-Backbone interact. energy: 2.403 local terms energy: -678.162208 where: bonds (distance) C4'-P energy: -121.935 bonds (distance) P-C4' energy: -122.218 flat angles C4'-P-C4' energy: -142.617 flat angles P-C4'-P energy: -81.078 tors. eta vs tors. theta energy: -210.315 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: 4, replica: 3 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2176.519468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.904826 (E_RNA) where: Base-Base interactions energy: -1542.865 where: short stacking energy: -675.616 Base-Backbone interact. energy: -0.317 local terms energy: -645.722840 where: bonds (distance) C4'-P energy: -117.061 bonds (distance) P-C4' energy: -119.429 flat angles C4'-P-C4' energy: -143.350 flat angles P-C4'-P energy: -67.879 tors. eta vs tors. theta energy: -198.003 Dist. restrs. and SS energy: 12.385 (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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2060.181138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.181138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.418373 (E_RNA) where: Base-Base interactions energy: -1415.539 where: short stacking energy: -610.514 Base-Backbone interact. energy: 0.575 local terms energy: -655.454268 where: bonds (distance) C4'-P energy: -114.237 bonds (distance) P-C4' energy: -119.771 flat angles C4'-P-C4' energy: -143.611 flat angles P-C4'-P energy: -87.987 tors. eta vs tors. theta energy: -189.847 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1967.111675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.111675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.247335 (E_RNA) where: Base-Base interactions energy: -1395.699 where: short stacking energy: -585.953 Base-Backbone interact. energy: 0.558 local terms energy: -582.106333 where: bonds (distance) C4'-P energy: -97.917 bonds (distance) P-C4' energy: -120.437 flat angles C4'-P-C4' energy: -128.709 flat angles P-C4'-P energy: -70.250 tors. eta vs tors. theta energy: -164.794 Dist. restrs. and SS energy: 10.136 (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: 1 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1934.757118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.757118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.013450 (E_RNA) where: Base-Base interactions energy: -1369.979 where: short stacking energy: -558.169 Base-Backbone interact. energy: 0.663 local terms energy: -571.697385 where: bonds (distance) C4'-P energy: -100.039 bonds (distance) P-C4' energy: -125.907 flat angles C4'-P-C4' energy: -116.247 flat angles P-C4'-P energy: -71.447 tors. eta vs tors. theta energy: -158.057 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1863.783197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.783197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.176049 (E_RNA) where: Base-Base interactions energy: -1284.839 where: short stacking energy: -527.064 Base-Backbone interact. energy: -0.664 local terms energy: -594.672684 where: bonds (distance) C4'-P energy: -108.403 bonds (distance) P-C4' energy: -118.349 flat angles C4'-P-C4' energy: -138.005 flat angles P-C4'-P energy: -75.187 tors. eta vs tors. theta energy: -154.728 Dist. restrs. and SS energy: 16.393 (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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1624.180499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.180499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.184475 (E_RNA) where: Base-Base interactions energy: -1149.911 where: short stacking energy: -466.061 Base-Backbone interact. energy: -2.076 local terms energy: -488.197720 where: bonds (distance) C4'-P energy: -101.618 bonds (distance) P-C4' energy: -94.215 flat angles C4'-P-C4' energy: -102.445 flat angles P-C4'-P energy: -69.015 tors. eta vs tors. theta energy: -120.904 Dist. restrs. and SS energy: 16.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1574.220637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.220637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.590544 (E_RNA) where: Base-Base interactions energy: -1076.157 where: short stacking energy: -420.839 Base-Backbone interact. energy: -0.377 local terms energy: -519.056167 where: bonds (distance) C4'-P energy: -105.163 bonds (distance) P-C4' energy: -128.301 flat angles C4'-P-C4' energy: -122.695 flat angles P-C4'-P energy: -62.981 tors. eta vs tors. theta energy: -99.917 Dist. restrs. and SS energy: 21.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2400.811705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.811705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.447294 (E_RNA) where: Base-Base interactions energy: -1667.760 where: short stacking energy: -731.723 Base-Backbone interact. energy: -1.640 local terms energy: -744.047273 where: bonds (distance) C4'-P energy: -128.576 bonds (distance) P-C4' energy: -134.650 flat angles C4'-P-C4' energy: -144.602 flat angles P-C4'-P energy: -111.097 tors. eta vs tors. theta energy: -225.122 Dist. restrs. and SS energy: 12.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2354.205625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.205625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.844557 (E_RNA) where: Base-Base interactions energy: -1635.782 where: short stacking energy: -711.263 Base-Backbone interact. energy: -0.175 local terms energy: -723.887070 where: bonds (distance) C4'-P energy: -133.573 bonds (distance) P-C4' energy: -124.208 flat angles C4'-P-C4' energy: -153.257 flat angles P-C4'-P energy: -93.934 tors. eta vs tors. theta energy: -218.915 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2289.037037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.037037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.291160 (E_RNA) where: Base-Base interactions energy: -1586.361 where: short stacking energy: -707.503 Base-Backbone interact. energy: -1.687 local terms energy: -705.242497 where: bonds (distance) C4'-P energy: -132.037 bonds (distance) P-C4' energy: -117.219 flat angles C4'-P-C4' energy: -144.865 flat angles P-C4'-P energy: -97.694 tors. eta vs tors. theta energy: -213.428 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: 233 Temperature: 1.050000 Total energy: -2155.738888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.738888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.529150 (E_RNA) where: Base-Base interactions energy: -1503.319 where: short stacking energy: -661.069 Base-Backbone interact. energy: -0.044 local terms energy: -661.166771 where: bonds (distance) C4'-P energy: -120.829 bonds (distance) P-C4' energy: -113.060 flat angles C4'-P-C4' energy: -135.187 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -202.238 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2081.411295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.411295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.546255 (E_RNA) where: Base-Base interactions energy: -1424.908 where: short stacking energy: -615.895 Base-Backbone interact. energy: -0.077 local terms energy: -661.561521 where: bonds (distance) C4'-P energy: -116.776 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -145.756 flat angles P-C4'-P energy: -87.445 tors. eta vs tors. theta energy: -187.267 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1983.644371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.644371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.091817 (E_RNA) where: Base-Base interactions energy: -1396.175 where: short stacking energy: -597.957 Base-Backbone interact. energy: -2.240 local terms energy: -597.677325 where: bonds (distance) C4'-P energy: -93.460 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -134.843 flat angles P-C4'-P energy: -77.126 tors. eta vs tors. theta energy: -185.300 Dist. restrs. and SS energy: 12.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1886.145623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.145623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.528189 (E_RNA) where: Base-Base interactions energy: -1351.274 where: short stacking energy: -550.707 Base-Backbone interact. energy: -5.174 local terms energy: -538.080368 where: bonds (distance) C4'-P energy: -93.209 bonds (distance) P-C4' energy: -93.698 flat angles C4'-P-C4' energy: -120.696 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -159.257 Dist. restrs. and SS energy: 8.383 (S_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: 233 Temperature: 1.250000 Total energy: -1839.536774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.536774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.979429 (E_RNA) where: Base-Base interactions energy: -1287.698 where: short stacking energy: -531.015 Base-Backbone interact. energy: -2.175 local terms energy: -565.107124 where: bonds (distance) C4'-P energy: -92.550 bonds (distance) P-C4' energy: -107.683 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -86.540 tors. eta vs tors. theta energy: -159.436 Dist. restrs. and SS energy: 15.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1618.274451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.274451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.797743 (E_RNA) where: Base-Base interactions energy: -1136.126 where: short stacking energy: -482.141 Base-Backbone interact. energy: -4.593 local terms energy: -503.078573 where: bonds (distance) C4'-P energy: -100.954 bonds (distance) P-C4' energy: -119.756 flat angles C4'-P-C4' energy: -87.898 flat angles P-C4'-P energy: -64.825 tors. eta vs tors. theta energy: -129.646 Dist. restrs. and SS energy: 25.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1603.179912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.179912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.120084 (E_RNA) where: Base-Base interactions energy: -1120.478 where: short stacking energy: -461.343 Base-Backbone interact. energy: 3.418 local terms energy: -505.060560 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -74.742 flat angles C4'-P-C4' energy: -128.197 flat angles P-C4'-P energy: -73.902 tors. eta vs tors. theta energy: -129.340 Dist. restrs. and SS energy: 18.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2381.490243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.490243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.019271 (E_RNA) where: Base-Base interactions energy: -1665.894 where: short stacking energy: -735.515 Base-Backbone interact. energy: -2.442 local terms energy: -727.683771 where: bonds (distance) C4'-P energy: -145.247 bonds (distance) P-C4' energy: -119.528 flat angles C4'-P-C4' energy: -149.248 flat angles P-C4'-P energy: -87.633 tors. eta vs tors. theta energy: -226.028 Dist. restrs. and SS energy: 14.529 (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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2323.056587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.056587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.206298 (E_RNA) where: Base-Base interactions energy: -1613.744 where: short stacking energy: -708.444 Base-Backbone interact. energy: -1.532 local terms energy: -709.930816 where: bonds (distance) C4'-P energy: -125.904 bonds (distance) P-C4' energy: -123.094 flat angles C4'-P-C4' energy: -151.344 flat angles P-C4'-P energy: -97.186 tors. eta vs tors. theta energy: -212.403 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2205.665262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.665262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.847499 (E_RNA) where: Base-Base interactions energy: -1521.916 where: short stacking energy: -674.056 Base-Backbone interact. energy: -1.777 local terms energy: -687.154395 where: bonds (distance) C4'-P energy: -116.228 bonds (distance) P-C4' energy: -118.784 flat angles C4'-P-C4' energy: -144.130 flat angles P-C4'-P energy: -98.685 tors. eta vs tors. theta energy: -209.328 Dist. restrs. and SS energy: 5.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2192.576025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.576025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.620211 (E_RNA) where: Base-Base interactions energy: -1552.342 where: short stacking energy: -671.377 Base-Backbone interact. energy: -1.025 local terms energy: -647.253963 where: bonds (distance) C4'-P energy: -119.390 bonds (distance) P-C4' energy: -102.956 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -79.409 tors. eta vs tors. theta energy: -198.751 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2064.322066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.322066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.123898 (E_RNA) where: Base-Base interactions energy: -1458.181 where: short stacking energy: -608.528 Base-Backbone interact. energy: -0.686 local terms energy: -609.256345 where: bonds (distance) C4'-P energy: -109.327 bonds (distance) P-C4' energy: -110.264 flat angles C4'-P-C4' energy: -127.234 flat angles P-C4'-P energy: -82.710 tors. eta vs tors. theta energy: -179.720 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2006.702550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.702550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.790086 (E_RNA) where: Base-Base interactions energy: -1416.562 where: short stacking energy: -601.364 Base-Backbone interact. energy: -0.531 local terms energy: -598.696947 where: bonds (distance) C4'-P energy: -113.948 bonds (distance) P-C4' energy: -113.057 flat angles C4'-P-C4' energy: -120.089 flat angles P-C4'-P energy: -67.883 tors. eta vs tors. theta energy: -183.721 Dist. restrs. and SS energy: 9.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1894.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.778812 (E_RNA) where: Base-Base interactions energy: -1287.153 where: short stacking energy: -552.064 Base-Backbone interact. energy: -3.193 local terms energy: -611.432596 where: bonds (distance) C4'-P energy: -120.102 bonds (distance) P-C4' energy: -117.687 flat angles C4'-P-C4' energy: -136.430 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -155.208 Dist. restrs. and SS energy: 7.734 (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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1844.663156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.663156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.448369 (E_RNA) where: Base-Base interactions energy: -1303.542 where: short stacking energy: -533.156 Base-Backbone interact. energy: -0.699 local terms energy: -558.207907 where: bonds (distance) C4'-P energy: -108.379 bonds (distance) P-C4' energy: -95.820 flat angles C4'-P-C4' energy: -118.847 flat angles P-C4'-P energy: -82.390 tors. eta vs tors. theta energy: -152.772 Dist. restrs. and SS energy: 17.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1685.039924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.039924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.999202 (E_RNA) where: Base-Base interactions energy: -1177.927 where: short stacking energy: -519.954 Base-Backbone interact. energy: -1.110 local terms energy: -527.962169 where: bonds (distance) C4'-P energy: -103.153 bonds (distance) P-C4' energy: -97.193 flat angles C4'-P-C4' energy: -109.992 flat angles P-C4'-P energy: -70.463 tors. eta vs tors. theta energy: -147.161 Dist. restrs. and SS energy: 21.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1576.216713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.216713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.755113 (E_RNA) where: Base-Base interactions energy: -1104.020 where: short stacking energy: -426.029 Base-Backbone interact. energy: 0.300 local terms energy: -483.035327 where: bonds (distance) C4'-P energy: -93.419 bonds (distance) P-C4' energy: -90.683 flat angles C4'-P-C4' energy: -111.935 flat angles P-C4'-P energy: -74.409 tors. eta vs tors. theta energy: -112.588 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2399.617910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.617910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.332485 (E_RNA) where: Base-Base interactions energy: -1675.321 where: short stacking energy: -732.402 Base-Backbone interact. energy: -1.956 local terms energy: -738.056059 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -132.488 flat angles C4'-P-C4' energy: -153.436 flat angles P-C4'-P energy: -103.534 tors. eta vs tors. theta energy: -223.086 Dist. restrs. and SS energy: 15.715 (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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2332.076368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.076368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.531666 (E_RNA) where: Base-Base interactions energy: -1632.438 where: short stacking energy: -702.262 Base-Backbone interact. energy: -2.288 local terms energy: -703.804979 where: bonds (distance) C4'-P energy: -120.609 bonds (distance) P-C4' energy: -121.796 flat angles C4'-P-C4' energy: -142.591 flat angles P-C4'-P energy: -101.409 tors. eta vs tors. theta energy: -217.400 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2270.169244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.169244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.916284 (E_RNA) where: Base-Base interactions energy: -1559.482 where: short stacking energy: -706.264 Base-Backbone interact. energy: -0.909 local terms energy: -715.525342 where: bonds (distance) C4'-P energy: -136.803 bonds (distance) P-C4' energy: -127.905 flat angles C4'-P-C4' energy: -137.367 flat angles P-C4'-P energy: -99.725 tors. eta vs tors. theta energy: -213.724 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2244.303908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.303908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.238705 (E_RNA) where: Base-Base interactions energy: -1561.487 where: short stacking energy: -670.291 Base-Backbone interact. energy: -1.351 local terms energy: -688.401117 where: bonds (distance) C4'-P energy: -115.599 bonds (distance) P-C4' energy: -129.346 flat angles C4'-P-C4' energy: -150.220 flat angles P-C4'-P energy: -87.606 tors. eta vs tors. theta energy: -205.631 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: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2084.491486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.491486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.181679 (E_RNA) where: Base-Base interactions energy: -1435.807 where: short stacking energy: -616.804 Base-Backbone interact. energy: -2.461 local terms energy: -649.914446 where: bonds (distance) C4'-P energy: -115.550 bonds (distance) P-C4' energy: -112.737 flat angles C4'-P-C4' energy: -145.161 flat angles P-C4'-P energy: -91.787 tors. eta vs tors. theta energy: -184.679 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2035.081970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.081970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.211582 (E_RNA) where: Base-Base interactions energy: -1443.349 where: short stacking energy: -595.009 Base-Backbone interact. energy: -2.465 local terms energy: -601.397245 where: bonds (distance) C4'-P energy: -105.192 bonds (distance) P-C4' energy: -103.031 flat angles C4'-P-C4' energy: -124.438 flat angles P-C4'-P energy: -92.202 tors. eta vs tors. theta energy: -176.534 Dist. restrs. and SS energy: 12.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1899.953713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.542547 (E_RNA) where: Base-Base interactions energy: -1348.811 where: short stacking energy: -575.362 Base-Backbone interact. energy: 1.524 local terms energy: -563.254839 where: bonds (distance) C4'-P energy: -93.494 bonds (distance) P-C4' energy: -107.387 flat angles C4'-P-C4' energy: -125.164 flat angles P-C4'-P energy: -81.311 tors. eta vs tors. theta energy: -155.899 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1796.852582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.852582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.890218 (E_RNA) where: Base-Base interactions energy: -1246.194 where: short stacking energy: -494.191 Base-Backbone interact. energy: 2.688 local terms energy: -565.384567 where: bonds (distance) C4'-P energy: -113.984 bonds (distance) P-C4' energy: -123.225 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -61.435 tors. eta vs tors. theta energy: -145.145 Dist. restrs. and SS energy: 12.038 (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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1663.483763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.483763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.122354 (E_RNA) where: Base-Base interactions energy: -1167.886 where: short stacking energy: -485.933 Base-Backbone interact. energy: 2.306 local terms energy: -510.541936 where: bonds (distance) C4'-P energy: -94.621 bonds (distance) P-C4' energy: -107.789 flat angles C4'-P-C4' energy: -114.628 flat angles P-C4'-P energy: -57.874 tors. eta vs tors. theta energy: -135.630 Dist. restrs. and SS energy: 12.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1554.633011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.633011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.467402 (E_RNA) where: Base-Base interactions energy: -1110.426 where: short stacking energy: -434.002 Base-Backbone interact. energy: 0.535 local terms energy: -462.576028 where: bonds (distance) C4'-P energy: -105.979 bonds (distance) P-C4' energy: -101.120 flat angles C4'-P-C4' energy: -106.255 flat angles P-C4'-P energy: -50.358 tors. eta vs tors. theta energy: -98.865 Dist. restrs. and SS energy: 17.834 (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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2384.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.912750 (E_RNA) where: Base-Base interactions energy: -1666.639 where: short stacking energy: -741.127 Base-Backbone interact. energy: -0.457 local terms energy: -727.816707 where: bonds (distance) C4'-P energy: -120.186 bonds (distance) P-C4' energy: -132.728 flat angles C4'-P-C4' energy: -155.647 flat angles P-C4'-P energy: -95.225 tors. eta vs tors. theta energy: -224.030 Dist. restrs. and SS energy: 10.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2333.893150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.893150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.859605 (E_RNA) where: Base-Base interactions energy: -1634.676 where: short stacking energy: -702.958 Base-Backbone interact. energy: 0.384 local terms energy: -704.567019 where: bonds (distance) C4'-P energy: -118.373 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -147.766 flat angles P-C4'-P energy: -95.668 tors. eta vs tors. theta energy: -211.191 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: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2223.325330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.325330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.070414 (E_RNA) where: Base-Base interactions energy: -1511.098 where: short stacking energy: -665.849 Base-Backbone interact. energy: -0.829 local terms energy: -718.143345 where: bonds (distance) C4'-P energy: -127.104 bonds (distance) P-C4' energy: -126.082 flat angles C4'-P-C4' energy: -155.631 flat angles P-C4'-P energy: -109.528 tors. eta vs tors. theta energy: -199.800 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2210.205789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.205789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.533199 (E_RNA) where: Base-Base interactions energy: -1506.140 where: short stacking energy: -652.105 Base-Backbone interact. energy: -3.331 local terms energy: -705.062098 where: bonds (distance) C4'-P energy: -130.918 bonds (distance) P-C4' energy: -136.413 flat angles C4'-P-C4' energy: -139.759 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -200.019 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2046.973341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.973341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.760554 (E_RNA) where: Base-Base interactions energy: -1432.093 where: short stacking energy: -621.476 Base-Backbone interact. energy: -0.957 local terms energy: -622.710504 where: bonds (distance) C4'-P energy: -106.981 bonds (distance) P-C4' energy: -112.119 flat angles C4'-P-C4' energy: -144.728 flat angles P-C4'-P energy: -78.002 tors. eta vs tors. theta energy: -180.880 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2019.235721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.235721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.252858 (E_RNA) where: Base-Base interactions energy: -1386.939 where: short stacking energy: -587.147 Base-Backbone interact. energy: -1.522 local terms energy: -634.792281 where: bonds (distance) C4'-P energy: -119.585 bonds (distance) P-C4' energy: -99.992 flat angles C4'-P-C4' energy: -134.135 flat angles P-C4'-P energy: -100.901 tors. eta vs tors. theta energy: -180.179 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1867.354905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.354905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.850597 (E_RNA) where: Base-Base interactions energy: -1312.558 where: short stacking energy: -562.437 Base-Backbone interact. energy: -2.461 local terms energy: -567.831775 where: bonds (distance) C4'-P energy: -125.968 bonds (distance) P-C4' energy: -100.995 flat angles C4'-P-C4' energy: -127.408 flat angles P-C4'-P energy: -67.126 tors. eta vs tors. theta energy: -146.335 Dist. restrs. and SS energy: 15.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1789.695931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.695931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.313998 (E_RNA) where: Base-Base interactions energy: -1235.075 where: short stacking energy: -523.072 Base-Backbone interact. energy: 1.989 local terms energy: -570.228615 where: bonds (distance) C4'-P energy: -118.704 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -127.004 flat angles P-C4'-P energy: -72.903 tors. eta vs tors. theta energy: -150.688 Dist. restrs. and SS energy: 13.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1617.825242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.825242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.429387 (E_RNA) where: Base-Base interactions energy: -1151.578 where: short stacking energy: -462.897 Base-Backbone interact. energy: -2.211 local terms energy: -483.639860 where: bonds (distance) C4'-P energy: -88.482 bonds (distance) P-C4' energy: -99.267 flat angles C4'-P-C4' energy: -112.150 flat angles P-C4'-P energy: -59.800 tors. eta vs tors. theta energy: -123.941 Dist. restrs. and SS energy: 19.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1612.425575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.425575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.142408 (E_RNA) where: Base-Base interactions energy: -1125.070 where: short stacking energy: -462.532 Base-Backbone interact. energy: -3.159 local terms energy: -502.913818 where: bonds (distance) C4'-P energy: -82.353 bonds (distance) P-C4' energy: -104.974 flat angles C4'-P-C4' energy: -128.498 flat angles P-C4'-P energy: -56.182 tors. eta vs tors. theta energy: -130.907 Dist. restrs. and SS energy: 18.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2367.438189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.438189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.683204 (E_RNA) where: Base-Base interactions energy: -1632.072 where: short stacking energy: -731.138 Base-Backbone interact. energy: -2.824 local terms energy: -744.786492 where: bonds (distance) C4'-P energy: -136.559 bonds (distance) P-C4' energy: -129.096 flat angles C4'-P-C4' energy: -148.092 flat angles P-C4'-P energy: -102.528 tors. eta vs tors. theta energy: -228.512 Dist. restrs. and SS energy: 12.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2333.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.243918 (E_RNA) where: Base-Base interactions energy: -1618.076 where: short stacking energy: -699.205 Base-Backbone interact. energy: -2.918 local terms energy: -716.249402 where: bonds (distance) C4'-P energy: -129.747 bonds (distance) P-C4' energy: -119.733 flat angles C4'-P-C4' energy: -156.410 flat angles P-C4'-P energy: -99.251 tors. eta vs tors. theta energy: -211.108 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2232.993503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.993503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.397420 (E_RNA) where: Base-Base interactions energy: -1558.849 where: short stacking energy: -687.577 Base-Backbone interact. energy: -1.657 local terms energy: -677.891535 where: bonds (distance) C4'-P energy: -121.074 bonds (distance) P-C4' energy: -111.955 flat angles C4'-P-C4' energy: -149.357 flat angles P-C4'-P energy: -89.911 tors. eta vs tors. theta energy: -205.595 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: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2206.692012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.692012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.809143 (E_RNA) where: Base-Base interactions energy: -1560.022 where: short stacking energy: -663.397 Base-Backbone interact. energy: -2.280 local terms energy: -650.506782 where: bonds (distance) C4'-P energy: -95.987 bonds (distance) P-C4' energy: -119.132 flat angles C4'-P-C4' energy: -153.121 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -196.239 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2049.752323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.752323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.242848 (E_RNA) where: Base-Base interactions energy: -1463.873 where: short stacking energy: -625.032 Base-Backbone interact. energy: -0.805 local terms energy: -592.564810 where: bonds (distance) C4'-P energy: -104.902 bonds (distance) P-C4' energy: -116.102 flat angles C4'-P-C4' energy: -114.399 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -189.008 Dist. restrs. and SS energy: 7.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2045.307100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.307100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.777878 (E_RNA) where: Base-Base interactions energy: -1416.973 where: short stacking energy: -613.018 Base-Backbone interact. energy: 0.900 local terms energy: -632.704395 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -108.135 flat angles C4'-P-C4' energy: -130.903 flat angles P-C4'-P energy: -86.848 tors. eta vs tors. theta energy: -187.326 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1874.268544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.268544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.132940 (E_RNA) where: Base-Base interactions energy: -1311.330 where: short stacking energy: -559.642 Base-Backbone interact. energy: -0.756 local terms energy: -569.047180 where: bonds (distance) C4'-P energy: -106.290 bonds (distance) P-C4' energy: -105.879 flat angles C4'-P-C4' energy: -119.285 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -158.385 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1810.732369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.732369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.960310 (E_RNA) where: Base-Base interactions energy: -1260.730 where: short stacking energy: -522.885 Base-Backbone interact. energy: -0.508 local terms energy: -565.721859 where: bonds (distance) C4'-P energy: -89.518 bonds (distance) P-C4' energy: -100.523 flat angles C4'-P-C4' energy: -140.044 flat angles P-C4'-P energy: -89.125 tors. eta vs tors. theta energy: -146.513 Dist. restrs. and SS energy: 16.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1637.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.245949 (E_RNA) where: Base-Base interactions energy: -1161.277 where: short stacking energy: -453.578 Base-Backbone interact. energy: -2.202 local terms energy: -488.766831 where: bonds (distance) C4'-P energy: -113.715 bonds (distance) P-C4' energy: -87.099 flat angles C4'-P-C4' energy: -112.185 flat angles P-C4'-P energy: -73.919 tors. eta vs tors. theta energy: -101.849 Dist. restrs. and SS energy: 15.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1524.945078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.945078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.074474 (E_RNA) where: Base-Base interactions energy: -1088.801 where: short stacking energy: -434.124 Base-Backbone interact. energy: 5.052 local terms energy: -463.325687 where: bonds (distance) C4'-P energy: -77.956 bonds (distance) P-C4' energy: -96.282 flat angles C4'-P-C4' energy: -122.081 flat angles P-C4'-P energy: -65.451 tors. eta vs tors. theta energy: -101.556 Dist. restrs. and SS energy: 22.129 (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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2382.989646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.989646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.165414 (E_RNA) where: Base-Base interactions energy: -1669.613 where: short stacking energy: -757.697 Base-Backbone interact. energy: -2.876 local terms energy: -718.676134 where: bonds (distance) C4'-P energy: -137.575 bonds (distance) P-C4' energy: -114.944 flat angles C4'-P-C4' energy: -154.920 flat angles P-C4'-P energy: -97.478 tors. eta vs tors. theta energy: -213.759 Dist. restrs. and SS energy: 8.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2302.509567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.509567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.171475 (E_RNA) where: Base-Base interactions energy: -1599.780 where: short stacking energy: -689.487 Base-Backbone interact. energy: -1.639 local terms energy: -707.751963 where: bonds (distance) C4'-P energy: -137.889 bonds (distance) P-C4' energy: -121.852 flat angles C4'-P-C4' energy: -142.361 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -204.406 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2241.176240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.176240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.740242 (E_RNA) where: Base-Base interactions energy: -1555.588 where: short stacking energy: -679.811 Base-Backbone interact. energy: -2.368 local terms energy: -690.784506 where: bonds (distance) C4'-P energy: -121.431 bonds (distance) P-C4' energy: -126.361 flat angles C4'-P-C4' energy: -145.854 flat angles P-C4'-P energy: -89.475 tors. eta vs tors. theta energy: -207.663 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2140.781896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.781896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.458138 (E_RNA) where: Base-Base interactions energy: -1519.267 where: short stacking energy: -623.435 Base-Backbone interact. energy: -2.676 local terms energy: -627.515026 where: bonds (distance) C4'-P energy: -114.763 bonds (distance) P-C4' energy: -112.851 flat angles C4'-P-C4' energy: -134.547 flat angles P-C4'-P energy: -80.087 tors. eta vs tors. theta energy: -185.267 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2053.755150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.755150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.499243 (E_RNA) where: Base-Base interactions energy: -1443.161 where: short stacking energy: -615.590 Base-Backbone interact. energy: -1.664 local terms energy: -618.673687 where: bonds (distance) C4'-P energy: -110.620 bonds (distance) P-C4' energy: -106.353 flat angles C4'-P-C4' energy: -131.532 flat angles P-C4'-P energy: -77.405 tors. eta vs tors. theta energy: -192.764 Dist. restrs. and SS energy: 9.744 (S_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: -2024.367005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.367005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.146132 (E_RNA) where: Base-Base interactions energy: -1430.717 where: short stacking energy: -622.983 Base-Backbone interact. energy: -0.807 local terms energy: -603.622180 where: bonds (distance) C4'-P energy: -104.096 bonds (distance) P-C4' energy: -108.486 flat angles C4'-P-C4' energy: -128.142 flat angles P-C4'-P energy: -78.899 tors. eta vs tors. theta energy: -184.000 Dist. restrs. and SS energy: 10.779 (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: 238 Temperature: 1.200000 Total energy: -1899.538409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.538409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.499585 (E_RNA) where: Base-Base interactions energy: -1322.668 where: short stacking energy: -584.785 Base-Backbone interact. energy: -2.266 local terms energy: -581.565754 where: bonds (distance) C4'-P energy: -95.305 bonds (distance) P-C4' energy: -104.471 flat angles C4'-P-C4' energy: -131.833 flat angles P-C4'-P energy: -76.232 tors. eta vs tors. theta energy: -173.725 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1813.783994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.783994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.530912 (E_RNA) where: Base-Base interactions energy: -1261.470 where: short stacking energy: -516.346 Base-Backbone interact. energy: 0.761 local terms energy: -563.822176 where: bonds (distance) C4'-P energy: -95.731 bonds (distance) P-C4' energy: -127.823 flat angles C4'-P-C4' energy: -106.662 flat angles P-C4'-P energy: -74.932 tors. eta vs tors. theta energy: -158.675 Dist. restrs. and SS energy: 10.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1641.711753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.711753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.219666 (E_RNA) where: Base-Base interactions energy: -1152.757 where: short stacking energy: -477.617 Base-Backbone interact. energy: 3.281 local terms energy: -512.744326 where: bonds (distance) C4'-P energy: -90.034 bonds (distance) P-C4' energy: -104.747 flat angles C4'-P-C4' energy: -113.741 flat angles P-C4'-P energy: -68.221 tors. eta vs tors. theta energy: -136.002 Dist. restrs. and SS energy: 20.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1524.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.281586 (E_RNA) where: Base-Base interactions energy: -1088.824 where: short stacking energy: -435.316 Base-Backbone interact. energy: -1.035 local terms energy: -445.422817 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -85.881 flat angles C4'-P-C4' energy: -111.707 flat angles P-C4'-P energy: -57.557 tors. eta vs tors. theta energy: -104.179 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2362.761645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.761645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.942691 (E_RNA) where: Base-Base interactions energy: -1652.588 where: short stacking energy: -731.749 Base-Backbone interact. energy: -0.704 local terms energy: -718.650220 where: bonds (distance) C4'-P energy: -127.293 bonds (distance) P-C4' energy: -124.456 flat angles C4'-P-C4' energy: -140.952 flat angles P-C4'-P energy: -98.697 tors. eta vs tors. theta energy: -227.252 Dist. restrs. and SS energy: 9.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2315.477039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.477039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.542594 (E_RNA) where: Base-Base interactions energy: -1610.618 where: short stacking energy: -675.530 Base-Backbone interact. energy: -3.971 local terms energy: -706.954511 where: bonds (distance) C4'-P energy: -121.468 bonds (distance) P-C4' energy: -132.631 flat angles C4'-P-C4' energy: -148.399 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -208.903 Dist. restrs. and SS energy: 6.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2248.817147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.817147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.060586 (E_RNA) where: Base-Base interactions energy: -1572.451 where: short stacking energy: -675.149 Base-Backbone interact. energy: -2.107 local terms energy: -683.503048 where: bonds (distance) C4'-P energy: -120.866 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -139.538 flat angles P-C4'-P energy: -94.729 tors. eta vs tors. theta energy: -207.778 Dist. restrs. and SS energy: 9.243 (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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2131.966501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.966501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.335392 (E_RNA) where: Base-Base interactions energy: -1484.462 where: short stacking energy: -624.820 Base-Backbone interact. energy: -2.080 local terms energy: -651.793364 where: bonds (distance) C4'-P energy: -123.929 bonds (distance) P-C4' energy: -123.063 flat angles C4'-P-C4' energy: -129.128 flat angles P-C4'-P energy: -101.928 tors. eta vs tors. theta energy: -173.746 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2061.192321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.192321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.361727 (E_RNA) where: Base-Base interactions energy: -1459.575 where: short stacking energy: -614.137 Base-Backbone interact. energy: 1.360 local terms energy: -612.146963 where: bonds (distance) C4'-P energy: -110.497 bonds (distance) P-C4' energy: -114.235 flat angles C4'-P-C4' energy: -134.412 flat angles P-C4'-P energy: -70.050 tors. eta vs tors. theta energy: -182.953 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2028.177559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.177559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.131629 (E_RNA) where: Base-Base interactions energy: -1415.749 where: short stacking energy: -627.892 Base-Backbone interact. energy: 4.012 local terms energy: -626.394602 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -115.281 flat angles C4'-P-C4' energy: -139.598 flat angles P-C4'-P energy: -81.790 tors. eta vs tors. theta energy: -188.425 Dist. restrs. and SS energy: 9.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1854.386052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.386052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.442582 (E_RNA) where: Base-Base interactions energy: -1311.203 where: short stacking energy: -543.621 Base-Backbone interact. energy: 1.856 local terms energy: -554.095998 where: bonds (distance) C4'-P energy: -115.829 bonds (distance) P-C4' energy: -94.120 flat angles C4'-P-C4' energy: -124.590 flat angles P-C4'-P energy: -76.399 tors. eta vs tors. theta energy: -143.158 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1795.516262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.516262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.670298 (E_RNA) where: Base-Base interactions energy: -1261.726 where: short stacking energy: -527.789 Base-Backbone interact. energy: 5.377 local terms energy: -558.321063 where: bonds (distance) C4'-P energy: -97.911 bonds (distance) P-C4' energy: -107.595 flat angles C4'-P-C4' energy: -130.299 flat angles P-C4'-P energy: -71.402 tors. eta vs tors. theta energy: -151.114 Dist. restrs. and SS energy: 19.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1697.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.893081 (E_RNA) where: Base-Base interactions energy: -1184.056 where: short stacking energy: -465.221 Base-Backbone interact. energy: -2.241 local terms energy: -522.596376 where: bonds (distance) C4'-P energy: -106.829 bonds (distance) P-C4' energy: -89.984 flat angles C4'-P-C4' energy: -114.503 flat angles P-C4'-P energy: -66.112 tors. eta vs tors. theta energy: -145.168 Dist. restrs. and SS energy: 10.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1530.936534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.936534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.297412 (E_RNA) where: Base-Base interactions energy: -1053.492 where: short stacking energy: -406.117 Base-Backbone interact. energy: -1.887 local terms energy: -488.917981 where: bonds (distance) C4'-P energy: -93.056 bonds (distance) P-C4' energy: -114.371 flat angles C4'-P-C4' energy: -105.364 flat angles P-C4'-P energy: -63.844 tors. eta vs tors. theta energy: -112.283 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2389.969826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.969826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.791387 (E_RNA) where: Base-Base interactions energy: -1673.681 where: short stacking energy: -742.813 Base-Backbone interact. energy: -2.308 local terms energy: -722.802912 where: bonds (distance) C4'-P energy: -120.226 bonds (distance) P-C4' energy: -130.183 flat angles C4'-P-C4' energy: -152.751 flat angles P-C4'-P energy: -97.493 tors. eta vs tors. theta energy: -222.149 Dist. restrs. and SS energy: 8.822 (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: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2282.409211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.409211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.430404 (E_RNA) where: Base-Base interactions energy: -1585.814 where: short stacking energy: -704.582 Base-Backbone interact. energy: -4.633 local terms energy: -698.983431 where: bonds (distance) C4'-P energy: -122.306 bonds (distance) P-C4' energy: -120.131 flat angles C4'-P-C4' energy: -141.108 flat angles P-C4'-P energy: -92.400 tors. eta vs tors. theta energy: -223.039 Dist. restrs. and SS energy: 7.021 (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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2253.556738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.556738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.126782 (E_RNA) where: Base-Base interactions energy: -1560.857 where: short stacking energy: -693.771 Base-Backbone interact. energy: -1.315 local terms energy: -700.954989 where: bonds (distance) C4'-P energy: -118.237 bonds (distance) P-C4' energy: -134.978 flat angles C4'-P-C4' energy: -138.475 flat angles P-C4'-P energy: -98.121 tors. eta vs tors. theta energy: -211.145 Dist. restrs. and SS energy: 9.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2140.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.893690 (E_RNA) where: Base-Base interactions energy: -1492.685 where: short stacking energy: -640.300 Base-Backbone interact. energy: -1.138 local terms energy: -653.070794 where: bonds (distance) C4'-P energy: -121.690 bonds (distance) P-C4' energy: -117.126 flat angles C4'-P-C4' energy: -146.517 flat angles P-C4'-P energy: -72.992 tors. eta vs tors. theta energy: -194.746 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2030.963230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.963230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.313831 (E_RNA) where: Base-Base interactions energy: -1430.357 where: short stacking energy: -595.680 Base-Backbone interact. energy: -1.270 local terms energy: -611.686991 where: bonds (distance) C4'-P energy: -106.842 bonds (distance) P-C4' energy: -116.093 flat angles C4'-P-C4' energy: -128.778 flat angles P-C4'-P energy: -83.271 tors. eta vs tors. theta energy: -176.704 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2049.090501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.090501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.345293 (E_RNA) where: Base-Base interactions energy: -1398.883 where: short stacking energy: -605.750 Base-Backbone interact. energy: -2.281 local terms energy: -654.180592 where: bonds (distance) C4'-P energy: -98.392 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -152.554 flat angles P-C4'-P energy: -87.615 tors. eta vs tors. theta energy: -185.829 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1835.115047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.115047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.917316 (E_RNA) where: Base-Base interactions energy: -1276.206 where: short stacking energy: -534.699 Base-Backbone interact. energy: -1.291 local terms energy: -571.420163 where: bonds (distance) C4'-P energy: -128.826 bonds (distance) P-C4' energy: -95.219 flat angles C4'-P-C4' energy: -108.915 flat angles P-C4'-P energy: -87.216 tors. eta vs tors. theta energy: -151.244 Dist. restrs. and SS energy: 13.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1796.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.820479 (E_RNA) where: Base-Base interactions energy: -1248.938 where: short stacking energy: -523.623 Base-Backbone interact. energy: 5.953 local terms energy: -573.835943 where: bonds (distance) C4'-P energy: -116.052 bonds (distance) P-C4' energy: -93.500 flat angles C4'-P-C4' energy: -134.141 flat angles P-C4'-P energy: -78.626 tors. eta vs tors. theta energy: -151.516 Dist. restrs. and SS energy: 20.189 (S_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: 240 Temperature: 1.300000 Total energy: -1690.472121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.472121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.396774 (E_RNA) where: Base-Base interactions energy: -1169.894 where: short stacking energy: -461.051 Base-Backbone interact. energy: -0.493 local terms energy: -537.010238 where: bonds (distance) C4'-P energy: -98.504 bonds (distance) P-C4' energy: -92.582 flat angles C4'-P-C4' energy: -128.287 flat angles P-C4'-P energy: -86.576 tors. eta vs tors. theta energy: -131.060 Dist. restrs. and SS energy: 16.925 (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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1512.036545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.036545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.634840 (E_RNA) where: Base-Base interactions energy: -1065.724 where: short stacking energy: -420.160 Base-Backbone interact. energy: -0.324 local terms energy: -467.586556 where: bonds (distance) C4'-P energy: -105.613 bonds (distance) P-C4' energy: -104.103 flat angles C4'-P-C4' energy: -100.382 flat angles P-C4'-P energy: -53.566 tors. eta vs tors. theta energy: -103.922 Dist. restrs. and SS energy: 21.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2399.759094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.759094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.816645 (E_RNA) where: Base-Base interactions energy: -1683.610 where: short stacking energy: -749.943 Base-Backbone interact. energy: -2.559 local terms energy: -723.647850 where: bonds (distance) C4'-P energy: -123.399 bonds (distance) P-C4' energy: -125.859 flat angles C4'-P-C4' energy: -152.393 flat angles P-C4'-P energy: -93.115 tors. eta vs tors. theta energy: -228.882 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: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2298.473270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.473270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.951159 (E_RNA) where: Base-Base interactions energy: -1593.029 where: short stacking energy: -704.350 Base-Backbone interact. energy: -2.106 local terms energy: -710.816576 where: bonds (distance) C4'-P energy: -117.562 bonds (distance) P-C4' energy: -129.073 flat angles C4'-P-C4' energy: -148.177 flat angles P-C4'-P energy: -105.960 tors. eta vs tors. theta energy: -210.045 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2243.444728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.444728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.379975 (E_RNA) where: Base-Base interactions energy: -1558.441 where: short stacking energy: -690.737 Base-Backbone interact. energy: -2.613 local terms energy: -691.325990 where: bonds (distance) C4'-P energy: -129.215 bonds (distance) P-C4' energy: -113.333 flat angles C4'-P-C4' energy: -147.475 flat angles P-C4'-P energy: -95.392 tors. eta vs tors. theta energy: -205.911 Dist. restrs. and SS energy: 8.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2156.860423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.860423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.677839 (E_RNA) where: Base-Base interactions energy: -1481.297 where: short stacking energy: -649.338 Base-Backbone interact. energy: -0.682 local terms energy: -681.699477 where: bonds (distance) C4'-P energy: -117.806 bonds (distance) P-C4' energy: -120.651 flat angles C4'-P-C4' energy: -147.376 flat angles P-C4'-P energy: -96.117 tors. eta vs tors. theta energy: -199.750 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -2035.850570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.850570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.976212 (E_RNA) where: Base-Base interactions energy: -1436.111 where: short stacking energy: -624.346 Base-Backbone interact. energy: 0.921 local terms energy: -614.786175 where: bonds (distance) C4'-P energy: -102.564 bonds (distance) P-C4' energy: -133.957 flat angles C4'-P-C4' energy: -118.275 flat angles P-C4'-P energy: -93.024 tors. eta vs tors. theta energy: -166.966 Dist. restrs. and SS energy: 14.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2022.601802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.601802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.588317 (E_RNA) where: Base-Base interactions energy: -1405.913 where: short stacking energy: -616.469 Base-Backbone interact. energy: -0.939 local terms energy: -622.735486 where: bonds (distance) C4'-P energy: -116.125 bonds (distance) P-C4' energy: -100.206 flat angles C4'-P-C4' energy: -144.241 flat angles P-C4'-P energy: -80.229 tors. eta vs tors. theta energy: -181.935 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1851.715991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.715991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.335450 (E_RNA) where: Base-Base interactions energy: -1286.526 where: short stacking energy: -518.304 Base-Backbone interact. energy: -0.203 local terms energy: -574.606393 where: bonds (distance) C4'-P energy: -86.006 bonds (distance) P-C4' energy: -122.964 flat angles C4'-P-C4' energy: -129.034 flat angles P-C4'-P energy: -96.593 tors. eta vs tors. theta energy: -140.010 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1839.339637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.339637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.541659 (E_RNA) where: Base-Base interactions energy: -1285.393 where: short stacking energy: -532.250 Base-Backbone interact. energy: 11.299 local terms energy: -576.448186 where: bonds (distance) C4'-P energy: -106.959 bonds (distance) P-C4' energy: -127.543 flat angles C4'-P-C4' energy: -117.212 flat angles P-C4'-P energy: -76.616 tors. eta vs tors. theta energy: -148.119 Dist. restrs. and SS energy: 11.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1669.612130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.612130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.126034 (E_RNA) where: Base-Base interactions energy: -1170.756 where: short stacking energy: -494.913 Base-Backbone interact. energy: -0.063 local terms energy: -514.306776 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -122.633 flat angles C4'-P-C4' energy: -115.639 flat angles P-C4'-P energy: -46.440 tors. eta vs tors. theta energy: -125.979 Dist. restrs. and SS energy: 15.514 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1538.181195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.181195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.095870 (E_RNA) where: Base-Base interactions energy: -1055.719 where: short stacking energy: -391.255 Base-Backbone interact. energy: -1.606 local terms energy: -503.771769 where: bonds (distance) C4'-P energy: -116.457 bonds (distance) P-C4' energy: -109.399 flat angles C4'-P-C4' energy: -116.644 flat angles P-C4'-P energy: -59.046 tors. eta vs tors. theta energy: -102.227 Dist. restrs. and SS energy: 22.915 (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: 242 Temperature: 0.900000 Total energy: -2388.425900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.425900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.864399 (E_RNA) where: Base-Base interactions energy: -1661.494 where: short stacking energy: -719.500 Base-Backbone interact. energy: -2.313 local terms energy: -736.056926 where: bonds (distance) C4'-P energy: -118.937 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -152.149 flat angles P-C4'-P energy: -103.098 tors. eta vs tors. theta energy: -226.230 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2286.592661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.592661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.309257 (E_RNA) where: Base-Base interactions energy: -1595.132 where: short stacking energy: -678.299 Base-Backbone interact. energy: -0.267 local terms energy: -694.909979 where: bonds (distance) C4'-P energy: -129.507 bonds (distance) P-C4' energy: -122.151 flat angles C4'-P-C4' energy: -141.937 flat angles P-C4'-P energy: -94.674 tors. eta vs tors. theta energy: -206.640 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2220.355807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.355807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.729384 (E_RNA) where: Base-Base interactions energy: -1538.503 where: short stacking energy: -675.104 Base-Backbone interact. energy: -1.028 local terms energy: -689.199000 where: bonds (distance) C4'-P energy: -123.351 bonds (distance) P-C4' energy: -124.604 flat angles C4'-P-C4' energy: -138.118 flat angles P-C4'-P energy: -102.882 tors. eta vs tors. theta energy: -200.244 Dist. restrs. and SS energy: 8.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2189.563123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.563123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.221927 (E_RNA) where: Base-Base interactions energy: -1543.278 where: short stacking energy: -674.774 Base-Backbone interact. energy: -1.443 local terms energy: -650.500980 where: bonds (distance) C4'-P energy: -98.025 bonds (distance) P-C4' energy: -115.308 flat angles C4'-P-C4' energy: -144.759 flat angles P-C4'-P energy: -95.549 tors. eta vs tors. theta energy: -196.860 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2002.897442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.897442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.168291 (E_RNA) where: Base-Base interactions energy: -1385.514 where: short stacking energy: -608.697 Base-Backbone interact. energy: 1.339 local terms energy: -627.993890 where: bonds (distance) C4'-P energy: -113.495 bonds (distance) P-C4' energy: -121.659 flat angles C4'-P-C4' energy: -126.902 flat angles P-C4'-P energy: -94.306 tors. eta vs tors. theta energy: -171.632 Dist. restrs. and SS energy: 9.271 (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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2026.198555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.198555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.467136 (E_RNA) where: Base-Base interactions energy: -1426.734 where: short stacking energy: -615.116 Base-Backbone interact. energy: -2.703 local terms energy: -603.030460 where: bonds (distance) C4'-P energy: -107.593 bonds (distance) P-C4' energy: -107.551 flat angles C4'-P-C4' energy: -128.626 flat angles P-C4'-P energy: -85.503 tors. eta vs tors. theta energy: -173.759 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: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1928.251355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.251355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.369480 (E_RNA) where: Base-Base interactions energy: -1350.530 where: short stacking energy: -588.304 Base-Backbone interact. energy: 2.906 local terms energy: -586.745873 where: bonds (distance) C4'-P energy: -102.483 bonds (distance) P-C4' energy: -112.825 flat angles C4'-P-C4' energy: -121.429 flat angles P-C4'-P energy: -85.332 tors. eta vs tors. theta energy: -164.677 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: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1869.654702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.654702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.415163 (E_RNA) where: Base-Base interactions energy: -1311.746 where: short stacking energy: -552.941 Base-Backbone interact. energy: -1.463 local terms energy: -565.206117 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -105.380 flat angles C4'-P-C4' energy: -129.538 flat angles P-C4'-P energy: -75.038 tors. eta vs tors. theta energy: -152.985 Dist. restrs. and SS energy: 8.760 (S_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: 242 Temperature: 1.300000 Total energy: -1666.248840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.248840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.798402 (E_RNA) where: Base-Base interactions energy: -1204.399 where: short stacking energy: -506.059 Base-Backbone interact. energy: 4.492 local terms energy: -487.891548 where: bonds (distance) C4'-P energy: -103.727 bonds (distance) P-C4' energy: -79.155 flat angles C4'-P-C4' energy: -115.530 flat angles P-C4'-P energy: -59.943 tors. eta vs tors. theta energy: -129.537 Dist. restrs. and SS energy: 21.550 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1568.904486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.904486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.213298 (E_RNA) where: Base-Base interactions energy: -1108.654 where: short stacking energy: -430.295 Base-Backbone interact. energy: -1.481 local terms energy: -479.077616 where: bonds (distance) C4'-P energy: -76.807 bonds (distance) P-C4' energy: -114.465 flat angles C4'-P-C4' energy: -118.478 flat angles P-C4'-P energy: -57.485 tors. eta vs tors. theta energy: -111.842 Dist. restrs. and SS energy: 20.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2389.437532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.437532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.018874 (E_RNA) where: Base-Base interactions energy: -1679.251 where: short stacking energy: -722.515 Base-Backbone interact. energy: -2.930 local terms energy: -718.837779 where: bonds (distance) C4'-P energy: -131.208 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -156.537 flat angles P-C4'-P energy: -89.546 tors. eta vs tors. theta energy: -226.562 Dist. restrs. and SS energy: 11.581 (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: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2299.419691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.419691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.139777 (E_RNA) where: Base-Base interactions energy: -1594.054 where: short stacking energy: -700.932 Base-Backbone interact. energy: -3.196 local terms energy: -708.890280 where: bonds (distance) C4'-P energy: -128.563 bonds (distance) P-C4' energy: -119.387 flat angles C4'-P-C4' energy: -145.455 flat angles P-C4'-P energy: -99.845 tors. eta vs tors. theta energy: -215.640 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2233.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.150053 (E_RNA) where: Base-Base interactions energy: -1539.071 where: short stacking energy: -698.774 Base-Backbone interact. energy: -5.003 local terms energy: -701.075916 where: bonds (distance) C4'-P energy: -123.062 bonds (distance) P-C4' energy: -128.090 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -84.755 tors. eta vs tors. theta energy: -219.488 Dist. restrs. and SS energy: 12.107 (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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2194.101903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.101903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.481009 (E_RNA) where: Base-Base interactions energy: -1531.055 where: short stacking energy: -677.616 Base-Backbone interact. energy: -2.004 local terms energy: -669.421992 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -128.977 flat angles C4'-P-C4' energy: -136.208 flat angles P-C4'-P energy: -89.698 tors. eta vs tors. theta energy: -204.017 Dist. restrs. and SS energy: 8.379 (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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2015.320420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.320420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.468185 (E_RNA) where: Base-Base interactions energy: -1444.297 where: short stacking energy: -587.324 Base-Backbone interact. energy: -1.447 local terms energy: -577.724202 where: bonds (distance) C4'-P energy: -106.797 bonds (distance) P-C4' energy: -117.916 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -67.200 tors. eta vs tors. theta energy: -157.172 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1993.027897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.027897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.366634 (E_RNA) where: Base-Base interactions energy: -1388.742 where: short stacking energy: -587.850 Base-Backbone interact. energy: 2.875 local terms energy: -614.499519 where: bonds (distance) C4'-P energy: -117.901 bonds (distance) P-C4' energy: -123.333 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -71.549 tors. eta vs tors. theta energy: -175.950 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1930.972512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.972512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.586046 (E_RNA) where: Base-Base interactions energy: -1358.233 where: short stacking energy: -595.828 Base-Backbone interact. energy: 4.271 local terms energy: -591.624146 where: bonds (distance) C4'-P energy: -100.466 bonds (distance) P-C4' energy: -100.831 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -80.819 tors. eta vs tors. theta energy: -179.979 Dist. restrs. and SS energy: 14.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1847.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.480321 (E_RNA) where: Base-Base interactions energy: -1339.652 where: short stacking energy: -559.499 Base-Backbone interact. energy: 1.115 local terms energy: -518.943568 where: bonds (distance) C4'-P energy: -92.214 bonds (distance) P-C4' energy: -89.869 flat angles C4'-P-C4' energy: -120.120 flat angles P-C4'-P energy: -70.796 tors. eta vs tors. theta energy: -145.945 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1692.663119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.663119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.221505 (E_RNA) where: Base-Base interactions energy: -1180.137 where: short stacking energy: -488.648 Base-Backbone interact. energy: 0.977 local terms energy: -536.062137 where: bonds (distance) C4'-P energy: -91.175 bonds (distance) P-C4' energy: -115.421 flat angles C4'-P-C4' energy: -127.777 flat angles P-C4'-P energy: -66.268 tors. eta vs tors. theta energy: -135.422 Dist. restrs. and SS energy: 22.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1479.751986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.751986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.741480 (E_RNA) where: Base-Base interactions energy: -1020.301 where: short stacking energy: -410.966 Base-Backbone interact. energy: 6.920 local terms energy: -500.360109 where: bonds (distance) C4'-P energy: -105.544 bonds (distance) P-C4' energy: -108.202 flat angles C4'-P-C4' energy: -113.509 flat angles P-C4'-P energy: -54.701 tors. eta vs tors. theta energy: -118.405 Dist. restrs. and SS energy: 33.989 (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: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2414.092103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.092103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.234942 (E_RNA) where: Base-Base interactions energy: -1697.355 where: short stacking energy: -741.288 Base-Backbone interact. energy: -3.591 local terms energy: -726.288455 where: bonds (distance) C4'-P energy: -135.511 bonds (distance) P-C4' energy: -125.446 flat angles C4'-P-C4' energy: -142.147 flat angles P-C4'-P energy: -96.961 tors. eta vs tors. theta energy: -226.223 Dist. restrs. and SS energy: 13.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2269.280596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.280596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.814565 (E_RNA) where: Base-Base interactions energy: -1577.692 where: short stacking energy: -686.795 Base-Backbone interact. energy: -3.097 local terms energy: -694.025409 where: bonds (distance) C4'-P energy: -116.814 bonds (distance) P-C4' energy: -137.384 flat angles C4'-P-C4' energy: -135.379 flat angles P-C4'-P energy: -95.084 tors. eta vs tors. theta energy: -209.364 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2243.505487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.505487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.943533 (E_RNA) where: Base-Base interactions energy: -1564.823 where: short stacking energy: -684.200 Base-Backbone interact. energy: 2.668 local terms energy: -690.788039 where: bonds (distance) C4'-P energy: -125.797 bonds (distance) P-C4' energy: -141.826 flat angles C4'-P-C4' energy: -129.666 flat angles P-C4'-P energy: -92.891 tors. eta vs tors. theta energy: -200.607 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2100.035558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.035558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.594644 (E_RNA) where: Base-Base interactions energy: -1424.394 where: short stacking energy: -624.491 Base-Backbone interact. energy: -2.715 local terms energy: -677.486073 where: bonds (distance) C4'-P energy: -130.890 bonds (distance) P-C4' energy: -131.531 flat angles C4'-P-C4' energy: -131.910 flat angles P-C4'-P energy: -85.113 tors. eta vs tors. theta energy: -198.042 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: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2048.242836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.242836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.267252 (E_RNA) where: Base-Base interactions energy: -1447.361 where: short stacking energy: -616.260 Base-Backbone interact. energy: -0.061 local terms energy: -606.845111 where: bonds (distance) C4'-P energy: -101.387 bonds (distance) P-C4' energy: -121.562 flat angles C4'-P-C4' energy: -131.714 flat angles P-C4'-P energy: -83.819 tors. eta vs tors. theta energy: -168.364 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2008.931960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.931960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.664033 (E_RNA) where: Base-Base interactions energy: -1422.072 where: short stacking energy: -597.924 Base-Backbone interact. energy: -0.244 local terms energy: -594.348413 where: bonds (distance) C4'-P energy: -94.916 bonds (distance) P-C4' energy: -107.730 flat angles C4'-P-C4' energy: -125.986 flat angles P-C4'-P energy: -85.521 tors. eta vs tors. theta energy: -180.197 Dist. restrs. and SS energy: 7.732 (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: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1906.535691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.535691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.665555 (E_RNA) where: Base-Base interactions energy: -1321.059 where: short stacking energy: -565.005 Base-Backbone interact. energy: -1.802 local terms energy: -601.804693 where: bonds (distance) C4'-P energy: -107.524 bonds (distance) P-C4' energy: -111.753 flat angles C4'-P-C4' energy: -131.226 flat angles P-C4'-P energy: -80.052 tors. eta vs tors. theta energy: -171.250 Dist. restrs. and SS energy: 18.130 (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: 244 Temperature: 1.250000 Total energy: -1802.223987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.223987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.663545 (E_RNA) where: Base-Base interactions energy: -1272.479 where: short stacking energy: -535.116 Base-Backbone interact. energy: 0.266 local terms energy: -538.450306 where: bonds (distance) C4'-P energy: -93.802 bonds (distance) P-C4' energy: -103.221 flat angles C4'-P-C4' energy: -125.207 flat angles P-C4'-P energy: -63.465 tors. eta vs tors. theta energy: -152.755 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1652.036595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.036595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.615948 (E_RNA) where: Base-Base interactions energy: -1196.216 where: short stacking energy: -476.700 Base-Backbone interact. energy: -0.579 local terms energy: -468.820228 where: bonds (distance) C4'-P energy: -96.598 bonds (distance) P-C4' energy: -113.446 flat angles C4'-P-C4' energy: -97.429 flat angles P-C4'-P energy: -40.758 tors. eta vs tors. theta energy: -120.588 Dist. restrs. and SS energy: 13.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1517.620742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.891221 (E_RNA) where: Base-Base interactions energy: -1057.825 where: short stacking energy: -450.165 Base-Backbone interact. energy: -2.130 local terms energy: -483.936609 where: bonds (distance) C4'-P energy: -102.974 bonds (distance) P-C4' energy: -104.001 flat angles C4'-P-C4' energy: -118.397 flat angles P-C4'-P energy: -54.841 tors. eta vs tors. theta energy: -103.724 Dist. restrs. and SS energy: 26.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2422.653184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.653184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.683854 (E_RNA) where: Base-Base interactions energy: -1686.789 where: short stacking energy: -746.820 Base-Backbone interact. energy: -2.024 local terms energy: -744.871284 where: bonds (distance) C4'-P energy: -137.689 bonds (distance) P-C4' energy: -120.146 flat angles C4'-P-C4' energy: -161.030 flat angles P-C4'-P energy: -100.955 tors. eta vs tors. theta energy: -225.051 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2247.776264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.776264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.804659 (E_RNA) where: Base-Base interactions energy: -1558.202 where: short stacking energy: -687.606 Base-Backbone interact. energy: -3.610 local terms energy: -694.992795 where: bonds (distance) C4'-P energy: -122.015 bonds (distance) P-C4' energy: -113.802 flat angles C4'-P-C4' energy: -153.031 flat angles P-C4'-P energy: -103.345 tors. eta vs tors. theta energy: -202.801 Dist. restrs. and SS energy: 9.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2222.829608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.829608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.324121 (E_RNA) where: Base-Base interactions energy: -1549.848 where: short stacking energy: -677.175 Base-Backbone interact. energy: 1.135 local terms energy: -682.611254 where: bonds (distance) C4'-P energy: -127.144 bonds (distance) P-C4' energy: -116.901 flat angles C4'-P-C4' energy: -139.613 flat angles P-C4'-P energy: -96.289 tors. eta vs tors. theta energy: -202.664 Dist. restrs. and SS energy: 8.495 (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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2095.643044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.643044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.150093 (E_RNA) where: Base-Base interactions energy: -1435.407 where: short stacking energy: -637.536 Base-Backbone interact. energy: 0.546 local terms energy: -666.289139 where: bonds (distance) C4'-P energy: -118.655 bonds (distance) P-C4' energy: -107.713 flat angles C4'-P-C4' energy: -143.862 flat angles P-C4'-P energy: -98.352 tors. eta vs tors. theta energy: -197.707 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2027.112148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.112148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.180387 (E_RNA) where: Base-Base interactions energy: -1432.440 where: short stacking energy: -607.274 Base-Backbone interact. energy: -0.512 local terms energy: -603.227877 where: bonds (distance) C4'-P energy: -107.058 bonds (distance) P-C4' energy: -114.232 flat angles C4'-P-C4' energy: -133.966 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -176.545 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1981.160347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.160347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.225879 (E_RNA) where: Base-Base interactions energy: -1388.494 where: short stacking energy: -586.776 Base-Backbone interact. energy: -2.021 local terms energy: -599.710356 where: bonds (distance) C4'-P energy: -111.454 bonds (distance) P-C4' energy: -100.201 flat angles C4'-P-C4' energy: -136.200 flat angles P-C4'-P energy: -77.417 tors. eta vs tors. theta energy: -174.438 Dist. restrs. and SS energy: 9.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1933.701941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.701941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.185779 (E_RNA) where: Base-Base interactions energy: -1351.725 where: short stacking energy: -591.402 Base-Backbone interact. energy: -1.046 local terms energy: -591.415411 where: bonds (distance) C4'-P energy: -108.213 bonds (distance) P-C4' energy: -113.485 flat angles C4'-P-C4' energy: -129.348 flat angles P-C4'-P energy: -68.953 tors. eta vs tors. theta energy: -171.417 Dist. restrs. and SS energy: 10.484 (S_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: 245 Temperature: 1.250000 Total energy: -1811.780250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.780250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.130358 (E_RNA) where: Base-Base interactions energy: -1275.266 where: short stacking energy: -528.259 Base-Backbone interact. energy: 1.570 local terms energy: -555.434681 where: bonds (distance) C4'-P energy: -97.272 bonds (distance) P-C4' energy: -113.989 flat angles C4'-P-C4' energy: -122.130 flat angles P-C4'-P energy: -72.826 tors. eta vs tors. theta energy: -149.217 Dist. restrs. and SS energy: 17.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1700.362949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.362949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.793809 (E_RNA) where: Base-Base interactions energy: -1181.438 where: short stacking energy: -487.890 Base-Backbone interact. energy: 2.567 local terms energy: -533.922792 where: bonds (distance) C4'-P energy: -100.447 bonds (distance) P-C4' energy: -107.143 flat angles C4'-P-C4' energy: -118.281 flat angles P-C4'-P energy: -76.846 tors. eta vs tors. theta energy: -131.205 Dist. restrs. and SS energy: 12.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1488.512515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.512515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.691870 (E_RNA) where: Base-Base interactions energy: -1041.844 where: short stacking energy: -451.916 Base-Backbone interact. energy: 2.120 local terms energy: -474.967729 where: bonds (distance) C4'-P energy: -105.354 bonds (distance) P-C4' energy: -90.280 flat angles C4'-P-C4' energy: -103.153 flat angles P-C4'-P energy: -65.007 tors. eta vs tors. theta energy: -111.174 Dist. restrs. and SS energy: 26.179 (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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2393.595114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.595114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.353035 (E_RNA) where: Base-Base interactions energy: -1681.671 where: short stacking energy: -719.871 Base-Backbone interact. energy: -2.435 local terms energy: -720.247176 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -122.729 flat angles C4'-P-C4' energy: -144.066 flat angles P-C4'-P energy: -105.193 tors. eta vs tors. theta energy: -220.377 Dist. restrs. and SS energy: 10.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2269.332574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.332574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.009398 (E_RNA) where: Base-Base interactions energy: -1591.448 where: short stacking energy: -682.382 Base-Backbone interact. energy: -1.820 local terms energy: -685.742132 where: bonds (distance) C4'-P energy: -115.030 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -143.190 flat angles P-C4'-P energy: -91.156 tors. eta vs tors. theta energy: -206.602 Dist. restrs. and SS energy: 9.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2241.346264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.346264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.292869 (E_RNA) where: Base-Base interactions energy: -1572.431 where: short stacking energy: -659.098 Base-Backbone interact. energy: -2.500 local terms energy: -675.362237 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -113.471 flat angles C4'-P-C4' energy: -136.305 flat angles P-C4'-P energy: -101.017 tors. eta vs tors. theta energy: -195.962 Dist. restrs. and SS energy: 8.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2138.280327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.280327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.228806 (E_RNA) where: Base-Base interactions energy: -1490.855 where: short stacking energy: -661.872 Base-Backbone interact. energy: -4.254 local terms energy: -651.119463 where: bonds (distance) C4'-P energy: -119.197 bonds (distance) P-C4' energy: -104.928 flat angles C4'-P-C4' energy: -140.315 flat angles P-C4'-P energy: -91.966 tors. eta vs tors. theta energy: -194.714 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2051.063376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.063376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.855743 (E_RNA) where: Base-Base interactions energy: -1432.160 where: short stacking energy: -606.415 Base-Backbone interact. energy: -0.597 local terms energy: -632.099318 where: bonds (distance) C4'-P energy: -123.806 bonds (distance) P-C4' energy: -119.551 flat angles C4'-P-C4' energy: -120.200 flat angles P-C4'-P energy: -89.332 tors. eta vs tors. theta energy: -179.210 Dist. restrs. and SS energy: 13.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1989.762813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.762813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.944914 (E_RNA) where: Base-Base interactions energy: -1382.624 where: short stacking energy: -597.110 Base-Backbone interact. energy: 1.040 local terms energy: -618.360891 where: bonds (distance) C4'-P energy: -104.594 bonds (distance) P-C4' energy: -109.252 flat angles C4'-P-C4' energy: -133.075 flat angles P-C4'-P energy: -86.769 tors. eta vs tors. theta energy: -184.671 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1952.840208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.840208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.715105 (E_RNA) where: Base-Base interactions energy: -1389.882 where: short stacking energy: -585.719 Base-Backbone interact. energy: -0.548 local terms energy: -575.284617 where: bonds (distance) C4'-P energy: -101.886 bonds (distance) P-C4' energy: -93.209 flat angles C4'-P-C4' energy: -118.875 flat angles P-C4'-P energy: -89.737 tors. eta vs tors. theta energy: -171.577 Dist. restrs. and SS energy: 12.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1817.787595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.787595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.106304 (E_RNA) where: Base-Base interactions energy: -1284.610 where: short stacking energy: -544.543 Base-Backbone interact. energy: -0.988 local terms energy: -539.508072 where: bonds (distance) C4'-P energy: -106.974 bonds (distance) P-C4' energy: -101.744 flat angles C4'-P-C4' energy: -112.537 flat angles P-C4'-P energy: -68.466 tors. eta vs tors. theta energy: -149.788 Dist. restrs. and SS energy: 7.319 (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: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1669.697810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.697810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.593340 (E_RNA) where: Base-Base interactions energy: -1181.832 where: short stacking energy: -479.672 Base-Backbone interact. energy: -0.887 local terms energy: -504.874236 where: bonds (distance) C4'-P energy: -92.964 bonds (distance) P-C4' energy: -97.629 flat angles C4'-P-C4' energy: -109.607 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -133.754 Dist. restrs. and SS energy: 17.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1561.642898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.642898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.090781 (E_RNA) where: Base-Base interactions energy: -1092.105 where: short stacking energy: -442.402 Base-Backbone interact. energy: -0.750 local terms energy: -490.236027 where: bonds (distance) C4'-P energy: -96.182 bonds (distance) P-C4' energy: -93.825 flat angles C4'-P-C4' energy: -110.006 flat angles P-C4'-P energy: -62.740 tors. eta vs tors. theta energy: -127.483 Dist. restrs. and SS energy: 21.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2384.398478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.398478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.147246 (E_RNA) where: Base-Base interactions energy: -1679.469 where: short stacking energy: -739.275 Base-Backbone interact. energy: -2.995 local terms energy: -709.683065 where: bonds (distance) C4'-P energy: -131.603 bonds (distance) P-C4' energy: -110.789 flat angles C4'-P-C4' energy: -156.518 flat angles P-C4'-P energy: -95.348 tors. eta vs tors. theta energy: -215.426 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2251.583171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.583171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.116645 (E_RNA) where: Base-Base interactions energy: -1560.085 where: short stacking energy: -670.407 Base-Backbone interact. energy: -4.263 local terms energy: -695.768575 where: bonds (distance) C4'-P energy: -126.714 bonds (distance) P-C4' energy: -118.855 flat angles C4'-P-C4' energy: -141.022 flat angles P-C4'-P energy: -89.770 tors. eta vs tors. theta energy: -219.408 Dist. restrs. and SS energy: 8.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2243.046338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.046338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.908048 (E_RNA) where: Base-Base interactions energy: -1574.203 where: short stacking energy: -679.472 Base-Backbone interact. energy: -2.176 local terms energy: -675.529247 where: bonds (distance) C4'-P energy: -118.372 bonds (distance) P-C4' energy: -105.970 flat angles C4'-P-C4' energy: -145.819 flat angles P-C4'-P energy: -91.393 tors. eta vs tors. theta energy: -213.975 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: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2136.144865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.144865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.228471 (E_RNA) where: Base-Base interactions energy: -1492.780 where: short stacking energy: -655.004 Base-Backbone interact. energy: -0.648 local terms energy: -650.800504 where: bonds (distance) C4'-P energy: -119.995 bonds (distance) P-C4' energy: -112.932 flat angles C4'-P-C4' energy: -131.321 flat angles P-C4'-P energy: -88.845 tors. eta vs tors. theta energy: -197.707 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -2047.008963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.008963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.217134 (E_RNA) where: Base-Base interactions energy: -1414.581 where: short stacking energy: -608.833 Base-Backbone interact. energy: 1.259 local terms energy: -645.895710 where: bonds (distance) C4'-P energy: -113.480 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -145.502 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -190.470 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1982.621810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.621810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.972523 (E_RNA) where: Base-Base interactions energy: -1385.050 where: short stacking energy: -589.397 Base-Backbone interact. energy: 2.805 local terms energy: -614.728317 where: bonds (distance) C4'-P energy: -110.433 bonds (distance) P-C4' energy: -133.633 flat angles C4'-P-C4' energy: -126.036 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -165.240 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: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1880.227804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.227804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.343131 (E_RNA) where: Base-Base interactions energy: -1318.866 where: short stacking energy: -568.335 Base-Backbone interact. energy: -0.357 local terms energy: -575.119707 where: bonds (distance) C4'-P energy: -106.562 bonds (distance) P-C4' energy: -125.553 flat angles C4'-P-C4' energy: -126.370 flat angles P-C4'-P energy: -64.401 tors. eta vs tors. theta energy: -152.235 Dist. restrs. and SS energy: 14.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1862.322984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.322984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.923798 (E_RNA) where: Base-Base interactions energy: -1314.935 where: short stacking energy: -552.678 Base-Backbone interact. energy: 0.175 local terms energy: -560.164220 where: bonds (distance) C4'-P energy: -98.482 bonds (distance) P-C4' energy: -90.211 flat angles C4'-P-C4' energy: -130.110 flat angles P-C4'-P energy: -74.329 tors. eta vs tors. theta energy: -167.032 Dist. restrs. and SS energy: 12.601 (S_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: 247 Temperature: 1.300000 Total energy: -1660.394586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.394586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.876371 (E_RNA) where: Base-Base interactions energy: -1162.602 where: short stacking energy: -477.037 Base-Backbone interact. energy: -3.729 local terms energy: -510.545387 where: bonds (distance) C4'-P energy: -86.701 bonds (distance) P-C4' energy: -105.339 flat angles C4'-P-C4' energy: -109.283 flat angles P-C4'-P energy: -84.611 tors. eta vs tors. theta energy: -124.612 Dist. restrs. and SS energy: 16.482 (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: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1569.536514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.536514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.234452 (E_RNA) where: Base-Base interactions energy: -1091.108 where: short stacking energy: -442.795 Base-Backbone interact. energy: 3.851 local terms energy: -502.977917 where: bonds (distance) C4'-P energy: -102.307 bonds (distance) P-C4' energy: -106.504 flat angles C4'-P-C4' energy: -114.732 flat angles P-C4'-P energy: -53.639 tors. eta vs tors. theta energy: -125.796 Dist. restrs. and SS energy: 20.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2383.944119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.944119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.772194 (E_RNA) where: Base-Base interactions energy: -1647.739 where: short stacking energy: -719.875 Base-Backbone interact. energy: -1.498 local terms energy: -745.536149 where: bonds (distance) C4'-P energy: -131.896 bonds (distance) P-C4' energy: -130.971 flat angles C4'-P-C4' energy: -156.721 flat angles P-C4'-P energy: -105.542 tors. eta vs tors. theta energy: -220.407 Dist. restrs. and SS energy: 10.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2271.524073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.524073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.106534 (E_RNA) where: Base-Base interactions energy: -1575.162 where: short stacking energy: -688.109 Base-Backbone interact. energy: -2.263 local terms energy: -704.680779 where: bonds (distance) C4'-P energy: -126.229 bonds (distance) P-C4' energy: -116.546 flat angles C4'-P-C4' energy: -159.342 flat angles P-C4'-P energy: -94.267 tors. eta vs tors. theta energy: -208.297 Dist. restrs. and SS energy: 10.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2243.785278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.785278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.255426 (E_RNA) where: Base-Base interactions energy: -1563.683 where: short stacking energy: -690.069 Base-Backbone interact. energy: -1.743 local terms energy: -684.829598 where: bonds (distance) C4'-P energy: -122.620 bonds (distance) P-C4' energy: -112.354 flat angles C4'-P-C4' energy: -151.348 flat angles P-C4'-P energy: -87.292 tors. eta vs tors. theta energy: -211.215 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2125.949044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.949044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.937448 (E_RNA) where: Base-Base interactions energy: -1451.291 where: short stacking energy: -620.085 Base-Backbone interact. energy: -1.863 local terms energy: -678.783680 where: bonds (distance) C4'-P energy: -135.456 bonds (distance) P-C4' energy: -125.123 flat angles C4'-P-C4' energy: -135.983 flat angles P-C4'-P energy: -96.028 tors. eta vs tors. theta energy: -186.194 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2041.419923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.419923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.965609 (E_RNA) where: Base-Base interactions energy: -1405.923 where: short stacking energy: -599.964 Base-Backbone interact. energy: -1.408 local terms energy: -646.634527 where: bonds (distance) C4'-P energy: -113.288 bonds (distance) P-C4' energy: -128.877 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -86.894 tors. eta vs tors. theta energy: -169.349 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: 248 Temperature: 1.150000 Total energy: -1956.942811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.942811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.317204 (E_RNA) where: Base-Base interactions energy: -1345.674 where: short stacking energy: -584.114 Base-Backbone interact. energy: -3.316 local terms energy: -617.326663 where: bonds (distance) C4'-P energy: -113.490 bonds (distance) P-C4' energy: -123.004 flat angles C4'-P-C4' energy: -134.601 flat angles P-C4'-P energy: -64.670 tors. eta vs tors. theta energy: -181.562 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1843.608721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.608721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.009601 (E_RNA) where: Base-Base interactions energy: -1291.090 where: short stacking energy: -547.147 Base-Backbone interact. energy: 0.279 local terms energy: -564.198018 where: bonds (distance) C4'-P energy: -107.356 bonds (distance) P-C4' energy: -98.444 flat angles C4'-P-C4' energy: -119.819 flat angles P-C4'-P energy: -77.897 tors. eta vs tors. theta energy: -160.683 Dist. restrs. and SS energy: 11.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1884.874721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.874721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.699924 (E_RNA) where: Base-Base interactions energy: -1340.650 where: short stacking energy: -547.163 Base-Backbone interact. energy: 1.475 local terms energy: -552.525222 where: bonds (distance) C4'-P energy: -93.952 bonds (distance) P-C4' energy: -92.698 flat angles C4'-P-C4' energy: -134.092 flat angles P-C4'-P energy: -77.091 tors. eta vs tors. theta energy: -154.693 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: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1635.749612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.749612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.657307 (E_RNA) where: Base-Base interactions energy: -1146.732 where: short stacking energy: -454.689 Base-Backbone interact. energy: -3.159 local terms energy: -500.766787 where: bonds (distance) C4'-P energy: -89.760 bonds (distance) P-C4' energy: -96.880 flat angles C4'-P-C4' energy: -107.618 flat angles P-C4'-P energy: -80.097 tors. eta vs tors. theta energy: -126.412 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: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1655.781412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.134788 (E_RNA) where: Base-Base interactions energy: -1159.555 where: short stacking energy: -454.339 Base-Backbone interact. energy: 0.580 local terms energy: -516.159420 where: bonds (distance) C4'-P energy: -99.132 bonds (distance) P-C4' energy: -104.692 flat angles C4'-P-C4' energy: -126.282 flat angles P-C4'-P energy: -56.362 tors. eta vs tors. theta energy: -129.691 Dist. restrs. and SS energy: 19.353 (S_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: 249 Temperature: 0.900000 Total energy: -2396.792001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.792001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.801728 (E_RNA) where: Base-Base interactions energy: -1679.541 where: short stacking energy: -732.861 Base-Backbone interact. energy: -1.679 local terms energy: -726.581198 where: bonds (distance) C4'-P energy: -125.051 bonds (distance) P-C4' energy: -146.182 flat angles C4'-P-C4' energy: -141.056 flat angles P-C4'-P energy: -92.584 tors. eta vs tors. theta energy: -221.709 Dist. restrs. and SS energy: 11.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2318.253834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.253834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.271309 (E_RNA) where: Base-Base interactions energy: -1604.099 where: short stacking energy: -690.473 Base-Backbone interact. energy: -2.686 local terms energy: -717.486903 where: bonds (distance) C4'-P energy: -131.978 bonds (distance) P-C4' energy: -125.948 flat angles C4'-P-C4' energy: -147.351 flat angles P-C4'-P energy: -95.984 tors. eta vs tors. theta energy: -216.226 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: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2254.898749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.898749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.255124 (E_RNA) where: Base-Base interactions energy: -1550.721 where: short stacking energy: -687.682 Base-Backbone interact. energy: 1.129 local terms energy: -714.663550 where: bonds (distance) C4'-P energy: -123.178 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -150.993 flat angles P-C4'-P energy: -96.342 tors. eta vs tors. theta energy: -211.349 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2135.546062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.546062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.573472 (E_RNA) where: Base-Base interactions energy: -1460.954 where: short stacking energy: -655.681 Base-Backbone interact. energy: 2.127 local terms energy: -681.746629 where: bonds (distance) C4'-P energy: -117.014 bonds (distance) P-C4' energy: -128.517 flat angles C4'-P-C4' energy: -143.614 flat angles P-C4'-P energy: -100.734 tors. eta vs tors. theta energy: -191.867 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: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1988.329034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.329034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.862630 (E_RNA) where: Base-Base interactions energy: -1374.605 where: short stacking energy: -587.607 Base-Backbone interact. energy: 0.995 local terms energy: -627.252774 where: bonds (distance) C4'-P energy: -112.476 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -134.588 flat angles P-C4'-P energy: -83.177 tors. eta vs tors. theta energy: -182.173 Dist. restrs. and SS energy: 12.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1958.990629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.990629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.848989 (E_RNA) where: Base-Base interactions energy: -1357.829 where: short stacking energy: -584.856 Base-Backbone interact. energy: 1.882 local terms energy: -615.902029 where: bonds (distance) C4'-P energy: -124.363 bonds (distance) P-C4' energy: -123.256 flat angles C4'-P-C4' energy: -122.570 flat angles P-C4'-P energy: -75.668 tors. eta vs tors. theta energy: -170.045 Dist. restrs. and SS energy: 12.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1807.412044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.412044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.713574 (E_RNA) where: Base-Base interactions energy: -1286.721 where: short stacking energy: -504.623 Base-Backbone interact. energy: -0.893 local terms energy: -533.099420 where: bonds (distance) C4'-P energy: -97.288 bonds (distance) P-C4' energy: -89.696 flat angles C4'-P-C4' energy: -134.420 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -133.954 Dist. restrs. and SS energy: 13.302 (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: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1825.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.793030 (E_RNA) where: Base-Base interactions energy: -1287.570 where: short stacking energy: -525.737 Base-Backbone interact. energy: -2.473 local terms energy: -544.750064 where: bonds (distance) C4'-P energy: -98.038 bonds (distance) P-C4' energy: -88.923 flat angles C4'-P-C4' energy: -116.247 flat angles P-C4'-P energy: -96.805 tors. eta vs tors. theta energy: -144.736 Dist. restrs. and SS energy: 9.131 (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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1607.277892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.277892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.956920 (E_RNA) where: Base-Base interactions energy: -1115.988 where: short stacking energy: -456.891 Base-Backbone interact. energy: -0.509 local terms energy: -510.460443 where: bonds (distance) C4'-P energy: -106.964 bonds (distance) P-C4' energy: -93.283 flat angles C4'-P-C4' energy: -123.467 flat angles P-C4'-P energy: -72.861 tors. eta vs tors. theta energy: -113.886 Dist. restrs. and SS energy: 19.679 (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: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1618.565290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.565290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.848121 (E_RNA) where: Base-Base interactions energy: -1096.265 where: short stacking energy: -477.263 Base-Backbone interact. energy: 2.636 local terms energy: -549.219195 where: bonds (distance) C4'-P energy: -111.893 bonds (distance) P-C4' energy: -107.076 flat angles C4'-P-C4' energy: -132.033 flat angles P-C4'-P energy: -64.280 tors. eta vs tors. theta energy: -133.937 Dist. restrs. and SS energy: 24.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2412.562098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.562098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.722554 (E_RNA) where: Base-Base interactions energy: -1670.817 where: short stacking energy: -743.594 Base-Backbone interact. energy: 0.904 local terms energy: -753.808981 where: bonds (distance) C4'-P energy: -117.455 bonds (distance) P-C4' energy: -129.881 flat angles C4'-P-C4' energy: -160.407 flat angles P-C4'-P energy: -113.056 tors. eta vs tors. theta energy: -233.009 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2285.740092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.740092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.803190 (E_RNA) where: Base-Base interactions energy: -1585.448 where: short stacking energy: -681.140 Base-Backbone interact. energy: -1.076 local terms energy: -704.279230 where: bonds (distance) C4'-P energy: -128.462 bonds (distance) P-C4' energy: -123.060 flat angles C4'-P-C4' energy: -145.428 flat angles P-C4'-P energy: -99.276 tors. eta vs tors. theta energy: -208.054 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2240.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.008344 (E_RNA) where: Base-Base interactions energy: -1545.664 where: short stacking energy: -670.703 Base-Backbone interact. energy: -2.857 local terms energy: -699.487247 where: bonds (distance) C4'-P energy: -118.845 bonds (distance) P-C4' energy: -116.413 flat angles C4'-P-C4' energy: -146.230 flat angles P-C4'-P energy: -100.917 tors. eta vs tors. theta energy: -217.082 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2142.569012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.569012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.413848 (E_RNA) where: Base-Base interactions energy: -1498.292 where: short stacking energy: -647.854 Base-Backbone interact. energy: 0.614 local terms energy: -650.735757 where: bonds (distance) C4'-P energy: -107.866 bonds (distance) P-C4' energy: -129.848 flat angles C4'-P-C4' energy: -128.728 flat angles P-C4'-P energy: -85.118 tors. eta vs tors. theta energy: -199.175 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1993.929222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.929222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.666656 (E_RNA) where: Base-Base interactions energy: -1388.248 where: short stacking energy: -599.730 Base-Backbone interact. energy: -2.064 local terms energy: -613.354027 where: bonds (distance) C4'-P energy: -124.934 bonds (distance) P-C4' energy: -113.575 flat angles C4'-P-C4' energy: -122.454 flat angles P-C4'-P energy: -78.080 tors. eta vs tors. theta energy: -174.311 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: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1971.939685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.939685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.125960 (E_RNA) where: Base-Base interactions energy: -1377.521 where: short stacking energy: -604.916 Base-Backbone interact. energy: -1.960 local terms energy: -600.644661 where: bonds (distance) C4'-P energy: -115.779 bonds (distance) P-C4' energy: -111.053 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -80.088 tors. eta vs tors. theta energy: -163.733 Dist. restrs. and SS energy: 8.186 (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: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1889.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.375637 (E_RNA) where: Base-Base interactions energy: -1296.469 where: short stacking energy: -535.249 Base-Backbone interact. energy: -2.479 local terms energy: -599.427171 where: bonds (distance) C4'-P energy: -114.144 bonds (distance) P-C4' energy: -115.376 flat angles C4'-P-C4' energy: -118.151 flat angles P-C4'-P energy: -84.036 tors. eta vs tors. theta energy: -167.721 Dist. restrs. and SS energy: 9.021 (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: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1846.346621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.346621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.902179 (E_RNA) where: Base-Base interactions energy: -1273.727 where: short stacking energy: -545.294 Base-Backbone interact. energy: 8.296 local terms energy: -589.471092 where: bonds (distance) C4'-P energy: -111.232 bonds (distance) P-C4' energy: -105.656 flat angles C4'-P-C4' energy: -136.091 flat angles P-C4'-P energy: -77.459 tors. eta vs tors. theta energy: -159.033 Dist. restrs. and SS energy: 8.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1656.351747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.351747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.184753 (E_RNA) where: Base-Base interactions energy: -1152.134 where: short stacking energy: -481.377 Base-Backbone interact. energy: -1.253 local terms energy: -525.797481 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -123.234 flat angles C4'-P-C4' energy: -118.058 flat angles P-C4'-P energy: -59.917 tors. eta vs tors. theta energy: -129.809 Dist. restrs. and SS energy: 22.833 (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: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1607.065834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.065834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.505610 (E_RNA) where: Base-Base interactions energy: -1126.592 where: short stacking energy: -452.135 Base-Backbone interact. energy: -0.677 local terms energy: -504.236577 where: bonds (distance) C4'-P energy: -86.818 bonds (distance) P-C4' energy: -99.525 flat angles C4'-P-C4' energy: -117.300 flat angles P-C4'-P energy: -76.992 tors. eta vs tors. theta energy: -123.602 Dist. restrs. and SS energy: 24.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2416.787597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.787597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.511734 (E_RNA) where: Base-Base interactions energy: -1689.127 where: short stacking energy: -736.075 Base-Backbone interact. energy: -2.679 local terms energy: -733.705597 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -134.280 flat angles C4'-P-C4' energy: -152.653 flat angles P-C4'-P energy: -92.495 tors. eta vs tors. theta energy: -216.426 Dist. restrs. and SS energy: 8.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2278.886850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.886850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.155593 (E_RNA) where: Base-Base interactions energy: -1585.444 where: short stacking energy: -680.542 Base-Backbone interact. energy: -2.320 local terms energy: -696.391290 where: bonds (distance) C4'-P energy: -131.394 bonds (distance) P-C4' energy: -115.500 flat angles C4'-P-C4' energy: -139.097 flat angles P-C4'-P energy: -98.336 tors. eta vs tors. theta energy: -212.064 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2269.862895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.862895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.272192 (E_RNA) where: Base-Base interactions energy: -1578.124 where: short stacking energy: -681.845 Base-Backbone interact. energy: -3.471 local terms energy: -691.677601 where: bonds (distance) C4'-P energy: -121.344 bonds (distance) P-C4' energy: -112.860 flat angles C4'-P-C4' energy: -139.920 flat angles P-C4'-P energy: -103.848 tors. eta vs tors. theta energy: -213.705 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2120.849976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.849976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.011703 (E_RNA) where: Base-Base interactions energy: -1507.181 where: short stacking energy: -671.030 Base-Backbone interact. energy: 0.871 local terms energy: -622.701908 where: bonds (distance) C4'-P energy: -82.182 bonds (distance) P-C4' energy: -99.523 flat angles C4'-P-C4' energy: -140.663 flat angles P-C4'-P energy: -99.275 tors. eta vs tors. theta energy: -201.059 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1992.033891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.033891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.243731 (E_RNA) where: Base-Base interactions energy: -1387.096 where: short stacking energy: -601.389 Base-Backbone interact. energy: -0.784 local terms energy: -610.363387 where: bonds (distance) C4'-P energy: -119.560 bonds (distance) P-C4' energy: -105.639 flat angles C4'-P-C4' energy: -127.985 flat angles P-C4'-P energy: -84.843 tors. eta vs tors. theta energy: -172.336 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1942.341997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.341997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.256769 (E_RNA) where: Base-Base interactions energy: -1353.649 where: short stacking energy: -568.753 Base-Backbone interact. energy: -3.108 local terms energy: -589.499633 where: bonds (distance) C4'-P energy: -94.005 bonds (distance) P-C4' energy: -127.425 flat angles C4'-P-C4' energy: -128.703 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -171.947 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1885.343226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.343226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.669483 (E_RNA) where: Base-Base interactions energy: -1340.375 where: short stacking energy: -549.191 Base-Backbone interact. energy: 10.565 local terms energy: -563.859038 where: bonds (distance) C4'-P energy: -107.745 bonds (distance) P-C4' energy: -112.206 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -66.605 tors. eta vs tors. theta energy: -151.532 Dist. restrs. and SS energy: 8.326 (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: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1799.411980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.411980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.184627 (E_RNA) where: Base-Base interactions energy: -1255.471 where: short stacking energy: -511.958 Base-Backbone interact. energy: 2.578 local terms energy: -562.291557 where: bonds (distance) C4'-P energy: -114.785 bonds (distance) P-C4' energy: -92.112 flat angles C4'-P-C4' energy: -125.717 flat angles P-C4'-P energy: -71.905 tors. eta vs tors. theta energy: -157.772 Dist. restrs. and SS energy: 15.773 (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: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1601.210529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.210529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.744032 (E_RNA) where: Base-Base interactions energy: -1126.901 where: short stacking energy: -470.486 Base-Backbone interact. energy: -0.822 local terms energy: -491.021485 where: bonds (distance) C4'-P energy: -106.159 bonds (distance) P-C4' energy: -99.109 flat angles C4'-P-C4' energy: -118.231 flat angles P-C4'-P energy: -51.057 tors. eta vs tors. theta energy: -116.465 Dist. restrs. and SS energy: 17.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1592.780872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.780872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.221666 (E_RNA) where: Base-Base interactions energy: -1133.419 where: short stacking energy: -481.727 Base-Backbone interact. energy: -0.549 local terms energy: -475.253453 where: bonds (distance) C4'-P energy: -98.201 bonds (distance) P-C4' energy: -110.248 flat angles C4'-P-C4' energy: -105.037 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -106.495 Dist. restrs. and SS energy: 16.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2406.762779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.762779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.596618 (E_RNA) where: Base-Base interactions energy: -1682.615 where: short stacking energy: -750.895 Base-Backbone interact. energy: 1.407 local terms energy: -735.388775 where: bonds (distance) C4'-P energy: -133.998 bonds (distance) P-C4' energy: -125.388 flat angles C4'-P-C4' energy: -149.056 flat angles P-C4'-P energy: -101.218 tors. eta vs tors. theta energy: -225.729 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: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2291.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.209039 (E_RNA) where: Base-Base interactions energy: -1595.102 where: short stacking energy: -691.633 Base-Backbone interact. energy: -2.125 local terms energy: -701.982410 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -128.987 flat angles C4'-P-C4' energy: -151.673 flat angles P-C4'-P energy: -92.905 tors. eta vs tors. theta energy: -216.866 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: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2229.311752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.311752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.174544 (E_RNA) where: Base-Base interactions energy: -1540.134 where: short stacking energy: -672.481 Base-Backbone interact. energy: 0.941 local terms energy: -697.981292 where: bonds (distance) C4'-P energy: -124.708 bonds (distance) P-C4' energy: -121.934 flat angles C4'-P-C4' energy: -154.670 flat angles P-C4'-P energy: -92.120 tors. eta vs tors. theta energy: -204.550 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2173.952974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.952974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.173224 (E_RNA) where: Base-Base interactions energy: -1506.863 where: short stacking energy: -670.256 Base-Backbone interact. energy: 3.556 local terms energy: -677.866447 where: bonds (distance) C4'-P energy: -111.556 bonds (distance) P-C4' energy: -121.504 flat angles C4'-P-C4' energy: -144.158 flat angles P-C4'-P energy: -92.404 tors. eta vs tors. theta energy: -208.245 Dist. restrs. and SS energy: 7.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2033.056102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.056102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.492531 (E_RNA) where: Base-Base interactions energy: -1433.272 where: short stacking energy: -634.140 Base-Backbone interact. energy: -1.125 local terms energy: -607.095323 where: bonds (distance) C4'-P energy: -98.812 bonds (distance) P-C4' energy: -97.134 flat angles C4'-P-C4' energy: -138.188 flat angles P-C4'-P energy: -77.430 tors. eta vs tors. theta energy: -195.531 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1950.420347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.420347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.828428 (E_RNA) where: Base-Base interactions energy: -1365.393 where: short stacking energy: -587.099 Base-Backbone interact. energy: -2.156 local terms energy: -592.279317 where: bonds (distance) C4'-P energy: -107.273 bonds (distance) P-C4' energy: -110.835 flat angles C4'-P-C4' energy: -129.387 flat angles P-C4'-P energy: -61.552 tors. eta vs tors. theta energy: -183.233 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1894.332396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.332396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.881037 (E_RNA) where: Base-Base interactions energy: -1313.866 where: short stacking energy: -572.343 Base-Backbone interact. energy: 4.379 local terms energy: -591.394559 where: bonds (distance) C4'-P energy: -114.068 bonds (distance) P-C4' energy: -84.132 flat angles C4'-P-C4' energy: -131.029 flat angles P-C4'-P energy: -88.599 tors. eta vs tors. theta energy: -173.567 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: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1764.494484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.494484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.588679 (E_RNA) where: Base-Base interactions energy: -1239.927 where: short stacking energy: -508.467 Base-Backbone interact. energy: 5.067 local terms energy: -541.728149 where: bonds (distance) C4'-P energy: -101.057 bonds (distance) P-C4' energy: -108.304 flat angles C4'-P-C4' energy: -124.567 flat angles P-C4'-P energy: -61.464 tors. eta vs tors. theta energy: -146.336 Dist. restrs. and SS energy: 12.094 (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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1666.095990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.095990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.764082 (E_RNA) where: Base-Base interactions energy: -1163.763 where: short stacking energy: -484.965 Base-Backbone interact. energy: 6.711 local terms energy: -523.712500 where: bonds (distance) C4'-P energy: -113.558 bonds (distance) P-C4' energy: -126.118 flat angles C4'-P-C4' energy: -104.250 flat angles P-C4'-P energy: -61.424 tors. eta vs tors. theta energy: -118.362 Dist. restrs. and SS energy: 14.668 (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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1588.496731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.496731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.941440 (E_RNA) where: Base-Base interactions energy: -1147.756 where: short stacking energy: -472.800 Base-Backbone interact. energy: 0.758 local terms energy: -461.942987 where: bonds (distance) C4'-P energy: -98.733 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -100.221 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -121.178 Dist. restrs. and SS energy: 20.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2391.247699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.247699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.988978 (E_RNA) where: Base-Base interactions energy: -1683.017 where: short stacking energy: -729.043 Base-Backbone interact. energy: 2.257 local terms energy: -720.228408 where: bonds (distance) C4'-P energy: -125.873 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -149.291 flat angles P-C4'-P energy: -101.908 tors. eta vs tors. theta energy: -219.977 Dist. restrs. and SS energy: 9.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2276.231902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.231902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.557706 (E_RNA) where: Base-Base interactions energy: -1555.375 where: short stacking energy: -686.251 Base-Backbone interact. energy: -0.421 local terms energy: -726.762444 where: bonds (distance) C4'-P energy: -140.644 bonds (distance) P-C4' energy: -128.256 flat angles C4'-P-C4' energy: -144.069 flat angles P-C4'-P energy: -108.818 tors. eta vs tors. theta energy: -204.975 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2228.856209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.856209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.571023 (E_RNA) where: Base-Base interactions energy: -1543.772 where: short stacking energy: -675.271 Base-Backbone interact. energy: -2.185 local terms energy: -691.613687 where: bonds (distance) C4'-P energy: -116.572 bonds (distance) P-C4' energy: -123.770 flat angles C4'-P-C4' energy: -150.402 flat angles P-C4'-P energy: -104.404 tors. eta vs tors. theta energy: -196.466 Dist. restrs. and SS energy: 8.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2140.352749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.352749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.104519 (E_RNA) where: Base-Base interactions energy: -1491.791 where: short stacking energy: -641.589 Base-Backbone interact. energy: 3.006 local terms energy: -657.319372 where: bonds (distance) C4'-P energy: -106.861 bonds (distance) P-C4' energy: -115.882 flat angles C4'-P-C4' energy: -142.570 flat angles P-C4'-P energy: -90.981 tors. eta vs tors. theta energy: -201.025 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: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2014.436718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.436718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.422900 (E_RNA) where: Base-Base interactions energy: -1416.046 where: short stacking energy: -616.121 Base-Backbone interact. energy: 2.323 local terms energy: -616.699662 where: bonds (distance) C4'-P energy: -100.446 bonds (distance) P-C4' energy: -130.364 flat angles C4'-P-C4' energy: -122.971 flat angles P-C4'-P energy: -80.176 tors. eta vs tors. theta energy: -182.743 Dist. restrs. and SS energy: 15.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1986.177956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.177956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.899406 (E_RNA) where: Base-Base interactions energy: -1373.877 where: short stacking energy: -587.784 Base-Backbone interact. energy: -0.894 local terms energy: -617.128807 where: bonds (distance) C4'-P energy: -100.526 bonds (distance) P-C4' energy: -107.299 flat angles C4'-P-C4' energy: -128.538 flat angles P-C4'-P energy: -97.608 tors. eta vs tors. theta energy: -183.158 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1906.238970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.238970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.233523 (E_RNA) where: Base-Base interactions energy: -1353.808 where: short stacking energy: -564.818 Base-Backbone interact. energy: -3.537 local terms energy: -559.888323 where: bonds (distance) C4'-P energy: -84.136 bonds (distance) P-C4' energy: -111.223 flat angles C4'-P-C4' energy: -118.039 flat angles P-C4'-P energy: -73.287 tors. eta vs tors. theta energy: -173.204 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1792.820496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.820496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.334204 (E_RNA) where: Base-Base interactions energy: -1267.674 where: short stacking energy: -531.325 Base-Backbone interact. energy: -1.601 local terms energy: -539.058722 where: bonds (distance) C4'-P energy: -107.325 bonds (distance) P-C4' energy: -94.983 flat angles C4'-P-C4' energy: -119.795 flat angles P-C4'-P energy: -79.167 tors. eta vs tors. theta energy: -137.789 Dist. restrs. and SS energy: 15.514 (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: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1680.462363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.462363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.959285 (E_RNA) where: Base-Base interactions energy: -1187.285 where: short stacking energy: -494.958 Base-Backbone interact. energy: 4.879 local terms energy: -514.552782 where: bonds (distance) C4'-P energy: -91.058 bonds (distance) P-C4' energy: -106.894 flat angles C4'-P-C4' energy: -129.965 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -129.115 Dist. restrs. and SS energy: 16.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1594.530389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.530389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.528020 (E_RNA) where: Base-Base interactions energy: -1103.132 where: short stacking energy: -457.646 Base-Backbone interact. energy: 6.071 local terms energy: -525.467427 where: bonds (distance) C4'-P energy: -113.658 bonds (distance) P-C4' energy: -116.805 flat angles C4'-P-C4' energy: -108.999 flat angles P-C4'-P energy: -59.570 tors. eta vs tors. theta energy: -126.435 Dist. restrs. and SS energy: 27.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2394.919326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.919326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.388209 (E_RNA) where: Base-Base interactions energy: -1646.368 where: short stacking energy: -714.946 Base-Backbone interact. energy: -2.322 local terms energy: -755.698022 where: bonds (distance) C4'-P energy: -139.243 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -155.320 flat angles P-C4'-P energy: -101.785 tors. eta vs tors. theta energy: -222.549 Dist. restrs. and SS energy: 9.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2269.647831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.647831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.901088 (E_RNA) where: Base-Base interactions energy: -1564.693 where: short stacking energy: -699.850 Base-Backbone interact. energy: -1.241 local terms energy: -707.967858 where: bonds (distance) C4'-P energy: -118.912 bonds (distance) P-C4' energy: -134.115 flat angles C4'-P-C4' energy: -149.178 flat angles P-C4'-P energy: -94.038 tors. eta vs tors. theta energy: -211.724 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2226.996064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.996064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.971564 (E_RNA) where: Base-Base interactions energy: -1576.412 where: short stacking energy: -682.386 Base-Backbone interact. energy: -4.117 local terms energy: -658.442511 where: bonds (distance) C4'-P energy: -112.357 bonds (distance) P-C4' energy: -106.535 flat angles C4'-P-C4' energy: -131.927 flat angles P-C4'-P energy: -102.248 tors. eta vs tors. theta energy: -205.375 Dist. restrs. and SS energy: 11.975 (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: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2153.022498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.022498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.186147 (E_RNA) where: Base-Base interactions energy: -1500.186 where: short stacking energy: -655.592 Base-Backbone interact. energy: -1.096 local terms energy: -654.904178 where: bonds (distance) C4'-P energy: -115.095 bonds (distance) P-C4' energy: -102.189 flat angles C4'-P-C4' energy: -138.144 flat angles P-C4'-P energy: -89.940 tors. eta vs tors. theta energy: -209.536 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2063.625238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.625238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.485358 (E_RNA) where: Base-Base interactions energy: -1415.784 where: short stacking energy: -621.578 Base-Backbone interact. energy: 0.358 local terms energy: -655.060325 where: bonds (distance) C4'-P energy: -113.758 bonds (distance) P-C4' energy: -118.597 flat angles C4'-P-C4' energy: -141.939 flat angles P-C4'-P energy: -99.717 tors. eta vs tors. theta energy: -181.049 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1956.891356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.891356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.879452 (E_RNA) where: Base-Base interactions energy: -1376.233 where: short stacking energy: -576.734 Base-Backbone interact. energy: 4.275 local terms energy: -598.921130 where: bonds (distance) C4'-P energy: -98.592 bonds (distance) P-C4' energy: -122.004 flat angles C4'-P-C4' energy: -125.701 flat angles P-C4'-P energy: -74.052 tors. eta vs tors. theta energy: -178.573 Dist. restrs. and SS energy: 13.988 (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: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1963.393626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.393626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.547056 (E_RNA) where: Base-Base interactions energy: -1385.703 where: short stacking energy: -588.463 Base-Backbone interact. energy: 2.655 local terms energy: -585.499003 where: bonds (distance) C4'-P energy: -107.417 bonds (distance) P-C4' energy: -109.573 flat angles C4'-P-C4' energy: -118.368 flat angles P-C4'-P energy: -87.271 tors. eta vs tors. theta energy: -162.870 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1785.500473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.500473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.652654 (E_RNA) where: Base-Base interactions energy: -1241.738 where: short stacking energy: -529.883 Base-Backbone interact. energy: 2.241 local terms energy: -569.156566 where: bonds (distance) C4'-P energy: -114.976 bonds (distance) P-C4' energy: -104.305 flat angles C4'-P-C4' energy: -117.653 flat angles P-C4'-P energy: -86.005 tors. eta vs tors. theta energy: -146.218 Dist. restrs. and SS energy: 23.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1705.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.707141 (E_RNA) where: Base-Base interactions energy: -1183.838 where: short stacking energy: -480.678 Base-Backbone interact. energy: 0.237 local terms energy: -533.106774 where: bonds (distance) C4'-P energy: -107.991 bonds (distance) P-C4' energy: -107.894 flat angles C4'-P-C4' energy: -117.994 flat angles P-C4'-P energy: -73.196 tors. eta vs tors. theta energy: -126.032 Dist. restrs. and SS energy: 10.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1538.393244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.393244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.972761 (E_RNA) where: Base-Base interactions energy: -1029.571 where: short stacking energy: -433.607 Base-Backbone interact. energy: -0.208 local terms energy: -531.193298 where: bonds (distance) C4'-P energy: -114.200 bonds (distance) P-C4' energy: -109.637 flat angles C4'-P-C4' energy: -120.344 flat angles P-C4'-P energy: -66.304 tors. eta vs tors. theta energy: -120.709 Dist. restrs. and SS energy: 22.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2403.027178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.027178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.270699 (E_RNA) where: Base-Base interactions energy: -1670.871 where: short stacking energy: -710.573 Base-Backbone interact. energy: -2.891 local terms energy: -741.508479 where: bonds (distance) C4'-P energy: -134.153 bonds (distance) P-C4' energy: -132.042 flat angles C4'-P-C4' energy: -153.500 flat angles P-C4'-P energy: -106.827 tors. eta vs tors. theta energy: -214.987 Dist. restrs. and SS energy: 12.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2291.362927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.362927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.730308 (E_RNA) where: Base-Base interactions energy: -1561.222 where: short stacking energy: -703.824 Base-Backbone interact. energy: -1.752 local terms energy: -730.756101 where: bonds (distance) C4'-P energy: -132.684 bonds (distance) P-C4' energy: -123.817 flat angles C4'-P-C4' energy: -156.566 flat angles P-C4'-P energy: -103.692 tors. eta vs tors. theta energy: -213.998 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2215.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.319657 (E_RNA) where: Base-Base interactions energy: -1544.499 where: short stacking energy: -656.959 Base-Backbone interact. energy: 4.047 local terms energy: -680.867516 where: bonds (distance) C4'-P energy: -112.191 bonds (distance) P-C4' energy: -108.385 flat angles C4'-P-C4' energy: -154.330 flat angles P-C4'-P energy: -107.791 tors. eta vs tors. theta energy: -198.170 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: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2175.607271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.607271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.651104 (E_RNA) where: Base-Base interactions energy: -1508.681 where: short stacking energy: -653.039 Base-Backbone interact. energy: -0.005 local terms energy: -670.965648 where: bonds (distance) C4'-P energy: -112.042 bonds (distance) P-C4' energy: -125.845 flat angles C4'-P-C4' energy: -140.607 flat angles P-C4'-P energy: -89.838 tors. eta vs tors. theta energy: -202.634 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: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2064.146320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.146320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.753211 (E_RNA) where: Base-Base interactions energy: -1416.006 where: short stacking energy: -607.358 Base-Backbone interact. energy: -0.038 local terms energy: -652.708394 where: bonds (distance) C4'-P energy: -114.714 bonds (distance) P-C4' energy: -119.546 flat angles C4'-P-C4' energy: -135.607 flat angles P-C4'-P energy: -88.450 tors. eta vs tors. theta energy: -194.391 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1963.465574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.465574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.640219 (E_RNA) where: Base-Base interactions energy: -1349.489 where: short stacking energy: -568.986 Base-Backbone interact. energy: -0.380 local terms energy: -622.770912 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -116.084 flat angles C4'-P-C4' energy: -136.775 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -180.482 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1920.259329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.259329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.177274 (E_RNA) where: Base-Base interactions energy: -1345.872 where: short stacking energy: -571.209 Base-Backbone interact. energy: 1.977 local terms energy: -587.281580 where: bonds (distance) C4'-P energy: -105.498 bonds (distance) P-C4' energy: -111.023 flat angles C4'-P-C4' energy: -120.409 flat angles P-C4'-P energy: -84.603 tors. eta vs tors. theta energy: -165.750 Dist. restrs. and SS energy: 10.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1808.389197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.389197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.193811 (E_RNA) where: Base-Base interactions energy: -1278.944 where: short stacking energy: -559.275 Base-Backbone interact. energy: 2.859 local terms energy: -541.108073 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -100.012 flat angles C4'-P-C4' energy: -126.087 flat angles P-C4'-P energy: -66.885 tors. eta vs tors. theta energy: -151.886 Dist. restrs. and SS energy: 8.805 (S_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: 255 Temperature: 1.300000 Total energy: -1688.985680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.985680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.875669 (E_RNA) where: Base-Base interactions energy: -1186.389 where: short stacking energy: -488.178 Base-Backbone interact. energy: 3.772 local terms energy: -514.259209 where: bonds (distance) C4'-P energy: -98.649 bonds (distance) P-C4' energy: -109.485 flat angles C4'-P-C4' energy: -101.679 flat angles P-C4'-P energy: -76.547 tors. eta vs tors. theta energy: -127.900 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1563.208153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.208153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.045730 (E_RNA) where: Base-Base interactions energy: -1084.016 where: short stacking energy: -458.136 Base-Backbone interact. energy: -0.315 local terms energy: -502.714992 where: bonds (distance) C4'-P energy: -102.008 bonds (distance) P-C4' energy: -97.242 flat angles C4'-P-C4' energy: -121.785 flat angles P-C4'-P energy: -61.090 tors. eta vs tors. theta energy: -120.590 Dist. restrs. and SS energy: 23.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2392.077822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.077822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.397807 (E_RNA) where: Base-Base interactions energy: -1668.130 where: short stacking energy: -718.472 Base-Backbone interact. energy: -0.316 local terms energy: -732.951958 where: bonds (distance) C4'-P energy: -143.133 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -133.127 flat angles P-C4'-P energy: -99.046 tors. eta vs tors. theta energy: -224.093 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2297.967414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.967414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.100235 (E_RNA) where: Base-Base interactions energy: -1566.165 where: short stacking energy: -707.506 Base-Backbone interact. energy: -1.896 local terms energy: -735.038427 where: bonds (distance) C4'-P energy: -136.441 bonds (distance) P-C4' energy: -129.082 flat angles C4'-P-C4' energy: -153.172 flat angles P-C4'-P energy: -99.347 tors. eta vs tors. theta energy: -216.997 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: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2208.669862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.669862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.643197 (E_RNA) where: Base-Base interactions energy: -1536.621 where: short stacking energy: -659.041 Base-Backbone interact. energy: -0.455 local terms energy: -678.567887 where: bonds (distance) C4'-P energy: -110.253 bonds (distance) P-C4' energy: -128.345 flat angles C4'-P-C4' energy: -152.803 flat angles P-C4'-P energy: -84.116 tors. eta vs tors. theta energy: -203.052 Dist. restrs. and SS energy: 6.973 (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: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2139.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.359914 (E_RNA) where: Base-Base interactions energy: -1474.362 where: short stacking energy: -639.432 Base-Backbone interact. energy: -0.849 local terms energy: -672.148962 where: bonds (distance) C4'-P energy: -119.405 bonds (distance) P-C4' energy: -108.818 flat angles C4'-P-C4' energy: -143.887 flat angles P-C4'-P energy: -107.639 tors. eta vs tors. theta energy: -192.400 Dist. restrs. and SS energy: 8.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2027.624646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.624646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.967193 (E_RNA) where: Base-Base interactions energy: -1415.416 where: short stacking energy: -604.118 Base-Backbone interact. energy: -1.459 local terms energy: -620.092211 where: bonds (distance) C4'-P energy: -99.932 bonds (distance) P-C4' energy: -138.153 flat angles C4'-P-C4' energy: -124.309 flat angles P-C4'-P energy: -85.552 tors. eta vs tors. theta energy: -172.146 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1955.140799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.140799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.212258 (E_RNA) where: Base-Base interactions energy: -1354.638 where: short stacking energy: -589.115 Base-Backbone interact. energy: 4.118 local terms energy: -612.692438 where: bonds (distance) C4'-P energy: -118.922 bonds (distance) P-C4' energy: -100.768 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -99.897 tors. eta vs tors. theta energy: -175.274 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1925.813381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.813381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.460312 (E_RNA) where: Base-Base interactions energy: -1349.088 where: short stacking energy: -549.743 Base-Backbone interact. energy: -1.225 local terms energy: -590.146996 where: bonds (distance) C4'-P energy: -107.514 bonds (distance) P-C4' energy: -124.415 flat angles C4'-P-C4' energy: -112.360 flat angles P-C4'-P energy: -87.727 tors. eta vs tors. theta energy: -158.131 Dist. restrs. and SS energy: 14.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1834.590470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.590470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.281055 (E_RNA) where: Base-Base interactions energy: -1291.795 where: short stacking energy: -554.103 Base-Backbone interact. energy: -2.764 local terms energy: -551.721802 where: bonds (distance) C4'-P energy: -103.384 bonds (distance) P-C4' energy: -96.334 flat angles C4'-P-C4' energy: -127.041 flat angles P-C4'-P energy: -72.220 tors. eta vs tors. theta energy: -152.743 Dist. restrs. and SS energy: 11.691 (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: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1719.633078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.633078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.870337 (E_RNA) where: Base-Base interactions energy: -1212.276 where: short stacking energy: -516.954 Base-Backbone interact. energy: 0.917 local terms energy: -514.511385 where: bonds (distance) C4'-P energy: -110.008 bonds (distance) P-C4' energy: -93.005 flat angles C4'-P-C4' energy: -102.913 flat angles P-C4'-P energy: -65.433 tors. eta vs tors. theta energy: -143.153 Dist. restrs. and SS energy: 6.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1593.273092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.273092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.605756 (E_RNA) where: Base-Base interactions energy: -1101.400 where: short stacking energy: -473.635 Base-Backbone interact. energy: -2.405 local terms energy: -511.800791 where: bonds (distance) C4'-P energy: -94.721 bonds (distance) P-C4' energy: -104.982 flat angles C4'-P-C4' energy: -116.215 flat angles P-C4'-P energy: -64.267 tors. eta vs tors. theta energy: -131.616 Dist. restrs. and SS energy: 22.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2388.193258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.193258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.709826 (E_RNA) where: Base-Base interactions energy: -1688.250 where: short stacking energy: -730.783 Base-Backbone interact. energy: -2.169 local terms energy: -709.290910 where: bonds (distance) C4'-P energy: -116.320 bonds (distance) P-C4' energy: -124.810 flat angles C4'-P-C4' energy: -153.317 flat angles P-C4'-P energy: -91.708 tors. eta vs tors. theta energy: -223.136 Dist. restrs. and SS energy: 11.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2291.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.179726 (E_RNA) where: Base-Base interactions energy: -1596.348 where: short stacking energy: -697.547 Base-Backbone interact. energy: -0.884 local terms energy: -700.947820 where: bonds (distance) C4'-P energy: -127.971 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -147.558 flat angles P-C4'-P energy: -93.853 tors. eta vs tors. theta energy: -207.030 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: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2227.898124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.898124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.106397 (E_RNA) where: Base-Base interactions energy: -1554.494 where: short stacking energy: -674.577 Base-Backbone interact. energy: -2.563 local terms energy: -676.049005 where: bonds (distance) C4'-P energy: -121.646 bonds (distance) P-C4' energy: -125.618 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -88.705 tors. eta vs tors. theta energy: -198.671 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2141.586618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.586618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.183449 (E_RNA) where: Base-Base interactions energy: -1497.427 where: short stacking energy: -661.746 Base-Backbone interact. energy: 2.079 local terms energy: -653.835249 where: bonds (distance) C4'-P energy: -130.303 bonds (distance) P-C4' energy: -101.134 flat angles C4'-P-C4' energy: -138.880 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -196.177 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2070.410333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.410333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.608248 (E_RNA) where: Base-Base interactions energy: -1426.720 where: short stacking energy: -627.362 Base-Backbone interact. energy: -1.932 local terms energy: -650.955570 where: bonds (distance) C4'-P energy: -116.196 bonds (distance) P-C4' energy: -126.655 flat angles C4'-P-C4' energy: -121.114 flat angles P-C4'-P energy: -101.199 tors. eta vs tors. theta energy: -185.792 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: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1968.017959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.017959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.482279 (E_RNA) where: Base-Base interactions energy: -1366.693 where: short stacking energy: -595.206 Base-Backbone interact. energy: -2.588 local terms energy: -613.201289 where: bonds (distance) C4'-P energy: -116.038 bonds (distance) P-C4' energy: -121.312 flat angles C4'-P-C4' energy: -123.762 flat angles P-C4'-P energy: -84.426 tors. eta vs tors. theta energy: -167.663 Dist. restrs. and SS energy: 14.464 (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: 257 Temperature: 1.200000 Total energy: -1942.246749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.246749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.518371 (E_RNA) where: Base-Base interactions energy: -1338.971 where: short stacking energy: -576.964 Base-Backbone interact. energy: 0.463 local terms energy: -612.010750 where: bonds (distance) C4'-P energy: -107.253 bonds (distance) P-C4' energy: -124.892 flat angles C4'-P-C4' energy: -127.173 flat angles P-C4'-P energy: -85.416 tors. eta vs tors. theta energy: -167.277 Dist. restrs. and SS energy: 8.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1807.737925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.737925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.509495 (E_RNA) where: Base-Base interactions energy: -1259.528 where: short stacking energy: -540.297 Base-Backbone interact. energy: -2.135 local terms energy: -562.846213 where: bonds (distance) C4'-P energy: -94.105 bonds (distance) P-C4' energy: -111.496 flat angles C4'-P-C4' energy: -122.536 flat angles P-C4'-P energy: -84.495 tors. eta vs tors. theta energy: -150.216 Dist. restrs. and SS energy: 16.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1750.591322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.591322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.361152 (E_RNA) where: Base-Base interactions energy: -1225.822 where: short stacking energy: -493.968 Base-Backbone interact. energy: -1.465 local terms energy: -534.073582 where: bonds (distance) C4'-P energy: -97.846 bonds (distance) P-C4' energy: -117.103 flat angles C4'-P-C4' energy: -114.746 flat angles P-C4'-P energy: -65.904 tors. eta vs tors. theta energy: -138.474 Dist. restrs. and SS energy: 10.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1584.816089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.816089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.709934 (E_RNA) where: Base-Base interactions energy: -1096.039 where: short stacking energy: -462.717 Base-Backbone interact. energy: -3.893 local terms energy: -502.777816 where: bonds (distance) C4'-P energy: -89.090 bonds (distance) P-C4' energy: -101.484 flat angles C4'-P-C4' energy: -115.810 flat angles P-C4'-P energy: -70.236 tors. eta vs tors. theta energy: -126.158 Dist. restrs. and SS energy: 17.894 (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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2378.994867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.994867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.284506 (E_RNA) where: Base-Base interactions energy: -1682.023 where: short stacking energy: -720.931 Base-Backbone interact. energy: 0.567 local terms energy: -710.828436 where: bonds (distance) C4'-P energy: -120.562 bonds (distance) P-C4' energy: -133.984 flat angles C4'-P-C4' energy: -135.984 flat angles P-C4'-P energy: -98.498 tors. eta vs tors. theta energy: -221.801 Dist. restrs. and SS energy: 13.290 (S_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: -2297.933846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.933846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.351960 (E_RNA) where: Base-Base interactions energy: -1585.970 where: short stacking energy: -695.267 Base-Backbone interact. energy: -2.544 local terms energy: -716.838294 where: bonds (distance) C4'-P energy: -124.832 bonds (distance) P-C4' energy: -133.395 flat angles C4'-P-C4' energy: -153.573 flat angles P-C4'-P energy: -88.052 tors. eta vs tors. theta energy: -216.987 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2203.813301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.813301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.697756 (E_RNA) where: Base-Base interactions energy: -1530.143 where: short stacking energy: -650.958 Base-Backbone interact. energy: -1.007 local terms energy: -678.547498 where: bonds (distance) C4'-P energy: -116.359 bonds (distance) P-C4' energy: -121.152 flat angles C4'-P-C4' energy: -143.267 flat angles P-C4'-P energy: -88.663 tors. eta vs tors. theta energy: -209.107 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2148.197957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.197957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.948448 (E_RNA) where: Base-Base interactions energy: -1501.454 where: short stacking energy: -638.455 Base-Backbone interact. energy: -0.324 local terms energy: -651.171053 where: bonds (distance) C4'-P energy: -113.961 bonds (distance) P-C4' energy: -117.515 flat angles C4'-P-C4' energy: -138.532 flat angles P-C4'-P energy: -92.410 tors. eta vs tors. theta energy: -188.754 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2024.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.299601 (E_RNA) where: Base-Base interactions energy: -1399.964 where: short stacking energy: -595.047 Base-Backbone interact. energy: -1.735 local terms energy: -637.601507 where: bonds (distance) C4'-P energy: -104.804 bonds (distance) P-C4' energy: -121.088 flat angles C4'-P-C4' energy: -131.206 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -191.897 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1994.840744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.840744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.253867 (E_RNA) where: Base-Base interactions energy: -1413.214 where: short stacking energy: -593.741 Base-Backbone interact. energy: 2.156 local terms energy: -600.196812 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -118.526 flat angles C4'-P-C4' energy: -119.849 flat angles P-C4'-P energy: -90.307 tors. eta vs tors. theta energy: -175.968 Dist. restrs. and SS energy: 16.413 (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: 1 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1913.624614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.624614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.890449 (E_RNA) where: Base-Base interactions energy: -1335.316 where: short stacking energy: -568.550 Base-Backbone interact. energy: -1.797 local terms energy: -581.777751 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -109.153 flat angles C4'-P-C4' energy: -127.969 flat angles P-C4'-P energy: -72.129 tors. eta vs tors. theta energy: -171.226 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1838.809037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.809037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.306710 (E_RNA) where: Base-Base interactions energy: -1289.606 where: short stacking energy: -564.640 Base-Backbone interact. energy: -2.309 local terms energy: -559.392338 where: bonds (distance) C4'-P energy: -85.043 bonds (distance) P-C4' energy: -121.347 flat angles C4'-P-C4' energy: -116.280 flat angles P-C4'-P energy: -79.756 tors. eta vs tors. theta energy: -156.966 Dist. restrs. and SS energy: 12.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1708.551093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.551093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.799806 (E_RNA) where: Base-Base interactions energy: -1200.325 where: short stacking energy: -502.611 Base-Backbone interact. energy: -1.513 local terms energy: -514.961901 where: bonds (distance) C4'-P energy: -90.275 bonds (distance) P-C4' energy: -97.711 flat angles C4'-P-C4' energy: -113.472 flat angles P-C4'-P energy: -71.601 tors. eta vs tors. theta energy: -141.903 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1551.653427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.653427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.061935 (E_RNA) where: Base-Base interactions energy: -1085.612 where: short stacking energy: -428.715 Base-Backbone interact. energy: 1.769 local terms energy: -483.219343 where: bonds (distance) C4'-P energy: -73.726 bonds (distance) P-C4' energy: -111.610 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -68.543 tors. eta vs tors. theta energy: -122.524 Dist. restrs. and SS energy: 15.409 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2376.281380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.281380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.230230 (E_RNA) where: Base-Base interactions energy: -1672.068 where: short stacking energy: -719.231 Base-Backbone interact. energy: -1.917 local terms energy: -711.244619 where: bonds (distance) C4'-P energy: -120.606 bonds (distance) P-C4' energy: -122.295 flat angles C4'-P-C4' energy: -155.043 flat angles P-C4'-P energy: -96.117 tors. eta vs tors. theta energy: -217.183 Dist. restrs. and SS energy: 8.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2296.728997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.728997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.853813 (E_RNA) where: Base-Base interactions energy: -1573.950 where: short stacking energy: -694.161 Base-Backbone interact. energy: -3.422 local terms energy: -724.481651 where: bonds (distance) C4'-P energy: -133.723 bonds (distance) P-C4' energy: -134.185 flat angles C4'-P-C4' energy: -142.088 flat angles P-C4'-P energy: -100.198 tors. eta vs tors. theta energy: -214.288 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2244.177553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.177553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.876161 (E_RNA) where: Base-Base interactions energy: -1552.296 where: short stacking energy: -679.357 Base-Backbone interact. energy: -0.549 local terms energy: -695.030993 where: bonds (distance) C4'-P energy: -117.072 bonds (distance) P-C4' energy: -132.225 flat angles C4'-P-C4' energy: -145.784 flat angles P-C4'-P energy: -88.998 tors. eta vs tors. theta energy: -210.952 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2174.456915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.456915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.225675 (E_RNA) where: Base-Base interactions energy: -1525.887 where: short stacking energy: -650.784 Base-Backbone interact. energy: -1.878 local terms energy: -654.460987 where: bonds (distance) C4'-P energy: -111.652 bonds (distance) P-C4' energy: -119.959 flat angles C4'-P-C4' energy: -149.138 flat angles P-C4'-P energy: -85.509 tors. eta vs tors. theta energy: -188.203 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2072.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.095576 (E_RNA) where: Base-Base interactions energy: -1442.584 where: short stacking energy: -624.106 Base-Backbone interact. energy: -2.486 local terms energy: -636.025639 where: bonds (distance) C4'-P energy: -98.173 bonds (distance) P-C4' energy: -118.464 flat angles C4'-P-C4' energy: -144.551 flat angles P-C4'-P energy: -87.753 tors. eta vs tors. theta energy: -187.084 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1985.534935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.534935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.113124 (E_RNA) where: Base-Base interactions energy: -1365.280 where: short stacking energy: -609.591 Base-Backbone interact. energy: 1.662 local terms energy: -634.495630 where: bonds (distance) C4'-P energy: -102.474 bonds (distance) P-C4' energy: -127.477 flat angles C4'-P-C4' energy: -142.844 flat angles P-C4'-P energy: -90.076 tors. eta vs tors. theta energy: -171.625 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1944.413329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.413329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.063112 (E_RNA) where: Base-Base interactions energy: -1377.923 where: short stacking energy: -584.657 Base-Backbone interact. energy: -1.894 local terms energy: -572.246701 where: bonds (distance) C4'-P energy: -95.251 bonds (distance) P-C4' energy: -101.291 flat angles C4'-P-C4' energy: -126.346 flat angles P-C4'-P energy: -82.262 tors. eta vs tors. theta energy: -167.096 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: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1810.348686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.348686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.032224 (E_RNA) where: Base-Base interactions energy: -1246.117 where: short stacking energy: -529.044 Base-Backbone interact. energy: -2.984 local terms energy: -570.931100 where: bonds (distance) C4'-P energy: -104.018 bonds (distance) P-C4' energy: -111.815 flat angles C4'-P-C4' energy: -114.256 flat angles P-C4'-P energy: -88.196 tors. eta vs tors. theta energy: -152.646 Dist. restrs. and SS energy: 9.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1792.231517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.231517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.112751 (E_RNA) where: Base-Base interactions energy: -1243.980 where: short stacking energy: -507.096 Base-Backbone interact. energy: 2.509 local terms energy: -561.641952 where: bonds (distance) C4'-P energy: -95.171 bonds (distance) P-C4' energy: -104.883 flat angles C4'-P-C4' energy: -117.817 flat angles P-C4'-P energy: -81.588 tors. eta vs tors. theta energy: -162.183 Dist. restrs. and SS energy: 10.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1543.084015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.084015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.988109 (E_RNA) where: Base-Base interactions energy: -1089.605 where: short stacking energy: -449.511 Base-Backbone interact. energy: -2.977 local terms energy: -472.405645 where: bonds (distance) C4'-P energy: -100.955 bonds (distance) P-C4' energy: -101.715 flat angles C4'-P-C4' energy: -95.786 flat angles P-C4'-P energy: -59.467 tors. eta vs tors. theta energy: -114.483 Dist. restrs. and SS energy: 21.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2378.921842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.921842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.043453 (E_RNA) where: Base-Base interactions energy: -1659.283 where: short stacking energy: -730.750 Base-Backbone interact. energy: -1.723 local terms energy: -727.037463 where: bonds (distance) C4'-P energy: -122.467 bonds (distance) P-C4' energy: -127.858 flat angles C4'-P-C4' energy: -155.623 flat angles P-C4'-P energy: -106.430 tors. eta vs tors. theta energy: -214.659 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: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2257.256463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.256463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.896739 (E_RNA) where: Base-Base interactions energy: -1565.351 where: short stacking energy: -696.038 Base-Backbone interact. energy: -2.607 local terms energy: -698.938324 where: bonds (distance) C4'-P energy: -125.896 bonds (distance) P-C4' energy: -132.761 flat angles C4'-P-C4' energy: -150.191 flat angles P-C4'-P energy: -78.084 tors. eta vs tors. theta energy: -212.006 Dist. restrs. and SS energy: 9.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2254.232653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.232653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.658853 (E_RNA) where: Base-Base interactions energy: -1565.219 where: short stacking energy: -686.674 Base-Backbone interact. energy: -2.997 local terms energy: -689.443119 where: bonds (distance) C4'-P energy: -127.479 bonds (distance) P-C4' energy: -125.927 flat angles C4'-P-C4' energy: -146.533 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -199.325 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2111.333712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.333712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.452704 (E_RNA) where: Base-Base interactions energy: -1467.908 where: short stacking energy: -632.347 Base-Backbone interact. energy: -1.509 local terms energy: -646.036101 where: bonds (distance) C4'-P energy: -112.503 bonds (distance) P-C4' energy: -110.722 flat angles C4'-P-C4' energy: -146.440 flat angles P-C4'-P energy: -79.809 tors. eta vs tors. theta energy: -196.562 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2072.321423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.321423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.205256 (E_RNA) where: Base-Base interactions energy: -1422.433 where: short stacking energy: -592.599 Base-Backbone interact. energy: -1.272 local terms energy: -660.500508 where: bonds (distance) C4'-P energy: -131.196 bonds (distance) P-C4' energy: -116.319 flat angles C4'-P-C4' energy: -135.864 flat angles P-C4'-P energy: -86.794 tors. eta vs tors. theta energy: -190.328 Dist. restrs. and SS energy: 11.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1987.670199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.670199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.817076 (E_RNA) where: Base-Base interactions energy: -1388.421 where: short stacking energy: -609.643 Base-Backbone interact. energy: 3.516 local terms energy: -623.912180 where: bonds (distance) C4'-P energy: -113.784 bonds (distance) P-C4' energy: -119.595 flat angles C4'-P-C4' energy: -134.011 flat angles P-C4'-P energy: -86.907 tors. eta vs tors. theta energy: -169.616 Dist. restrs. and SS energy: 21.147 (S_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: -1907.006097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.006097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.651528 (E_RNA) where: Base-Base interactions energy: -1313.766 where: short stacking energy: -543.723 Base-Backbone interact. energy: 1.393 local terms energy: -599.278398 where: bonds (distance) C4'-P energy: -100.778 bonds (distance) P-C4' energy: -111.021 flat angles C4'-P-C4' energy: -143.825 flat angles P-C4'-P energy: -79.774 tors. eta vs tors. theta energy: -163.880 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1786.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.540655 (E_RNA) where: Base-Base interactions energy: -1265.227 where: short stacking energy: -520.868 Base-Backbone interact. energy: -2.645 local terms energy: -532.668951 where: bonds (distance) C4'-P energy: -93.270 bonds (distance) P-C4' energy: -101.239 flat angles C4'-P-C4' energy: -115.435 flat angles P-C4'-P energy: -63.161 tors. eta vs tors. theta energy: -159.564 Dist. restrs. and SS energy: 14.339 (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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1732.957193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.957193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.608991 (E_RNA) where: Base-Base interactions energy: -1204.715 where: short stacking energy: -512.891 Base-Backbone interact. energy: 1.395 local terms energy: -542.288927 where: bonds (distance) C4'-P energy: -89.116 bonds (distance) P-C4' energy: -110.713 flat angles C4'-P-C4' energy: -133.333 flat angles P-C4'-P energy: -71.761 tors. eta vs tors. theta energy: -137.367 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1548.455178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.455178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.752746 (E_RNA) where: Base-Base interactions energy: -1080.280 where: short stacking energy: -446.587 Base-Backbone interact. energy: -2.994 local terms energy: -500.478893 where: bonds (distance) C4'-P energy: -92.663 bonds (distance) P-C4' energy: -112.374 flat angles C4'-P-C4' energy: -116.221 flat angles P-C4'-P energy: -55.015 tors. eta vs tors. theta energy: -124.205 Dist. restrs. and SS energy: 35.298 (S_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: 261 Temperature: 0.900000 Total energy: -2373.406017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.406017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.568365 (E_RNA) where: Base-Base interactions energy: -1640.823 where: short stacking energy: -730.813 Base-Backbone interact. energy: -1.443 local terms energy: -743.301814 where: bonds (distance) C4'-P energy: -131.613 bonds (distance) P-C4' energy: -142.163 flat angles C4'-P-C4' energy: -149.532 flat angles P-C4'-P energy: -94.890 tors. eta vs tors. theta energy: -225.103 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2276.955768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.331864 (E_RNA) where: Base-Base interactions energy: -1593.939 where: short stacking energy: -710.890 Base-Backbone interact. energy: -0.486 local terms energy: -690.906000 where: bonds (distance) C4'-P energy: -118.032 bonds (distance) P-C4' energy: -115.122 flat angles C4'-P-C4' energy: -146.578 flat angles P-C4'-P energy: -98.810 tors. eta vs tors. theta energy: -212.364 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2237.974680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.974680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.027221 (E_RNA) where: Base-Base interactions energy: -1563.444 where: short stacking energy: -682.224 Base-Backbone interact. energy: -2.694 local terms energy: -675.889703 where: bonds (distance) C4'-P energy: -118.384 bonds (distance) P-C4' energy: -120.222 flat angles C4'-P-C4' energy: -137.934 flat angles P-C4'-P energy: -99.069 tors. eta vs tors. theta energy: -200.281 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2117.978162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.978162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.318145 (E_RNA) where: Base-Base interactions energy: -1473.946 where: short stacking energy: -646.492 Base-Backbone interact. energy: 0.443 local terms energy: -648.815263 where: bonds (distance) C4'-P energy: -103.784 bonds (distance) P-C4' energy: -110.727 flat angles C4'-P-C4' energy: -145.151 flat angles P-C4'-P energy: -96.869 tors. eta vs tors. theta energy: -192.284 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2042.919316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.919316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.598986 (E_RNA) where: Base-Base interactions energy: -1429.445 where: short stacking energy: -607.119 Base-Backbone interact. energy: -0.417 local terms energy: -622.736400 where: bonds (distance) C4'-P energy: -108.861 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -135.341 flat angles P-C4'-P energy: -90.154 tors. eta vs tors. theta energy: -174.419 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1987.366205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.366205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.517372 (E_RNA) where: Base-Base interactions energy: -1382.392 where: short stacking energy: -599.056 Base-Backbone interact. energy: 2.259 local terms energy: -620.384533 where: bonds (distance) C4'-P energy: -128.274 bonds (distance) P-C4' energy: -105.755 flat angles C4'-P-C4' energy: -136.044 flat angles P-C4'-P energy: -82.600 tors. eta vs tors. theta energy: -167.712 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: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1919.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.899244 (E_RNA) where: Base-Base interactions energy: -1344.194 where: short stacking energy: -558.066 Base-Backbone interact. energy: -0.466 local terms energy: -585.239639 where: bonds (distance) C4'-P energy: -86.342 bonds (distance) P-C4' energy: -100.532 flat angles C4'-P-C4' energy: -133.464 flat angles P-C4'-P energy: -94.403 tors. eta vs tors. theta energy: -170.500 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1797.451805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.451805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.117719 (E_RNA) where: Base-Base interactions energy: -1278.892 where: short stacking energy: -553.399 Base-Backbone interact. energy: 2.966 local terms energy: -527.191671 where: bonds (distance) C4'-P energy: -89.582 bonds (distance) P-C4' energy: -107.556 flat angles C4'-P-C4' energy: -112.620 flat angles P-C4'-P energy: -64.096 tors. eta vs tors. theta energy: -153.339 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1757.020806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.020806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.644782 (E_RNA) where: Base-Base interactions energy: -1266.741 where: short stacking energy: -533.006 Base-Backbone interact. energy: -3.234 local terms energy: -500.669966 where: bonds (distance) C4'-P energy: -71.295 bonds (distance) P-C4' energy: -98.020 flat angles C4'-P-C4' energy: -113.495 flat angles P-C4'-P energy: -72.679 tors. eta vs tors. theta energy: -145.182 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: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1586.479478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.479478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.832963 (E_RNA) where: Base-Base interactions energy: -1122.944 where: short stacking energy: -487.734 Base-Backbone interact. energy: -1.042 local terms energy: -482.847216 where: bonds (distance) C4'-P energy: -88.215 bonds (distance) P-C4' energy: -93.099 flat angles C4'-P-C4' energy: -121.894 flat angles P-C4'-P energy: -52.784 tors. eta vs tors. theta energy: -126.856 Dist. restrs. and SS energy: 20.353 (S_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: 262 Temperature: 0.900000 Total energy: -2347.307793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.307793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.313939 (E_RNA) where: Base-Base interactions energy: -1636.056 where: short stacking energy: -717.929 Base-Backbone interact. energy: -0.876 local terms energy: -720.381770 where: bonds (distance) C4'-P energy: -136.035 bonds (distance) P-C4' energy: -126.103 flat angles C4'-P-C4' energy: -152.652 flat angles P-C4'-P energy: -98.004 tors. eta vs tors. theta energy: -207.588 Dist. restrs. and SS energy: 10.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2267.559913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.559913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.207505 (E_RNA) where: Base-Base interactions energy: -1582.428 where: short stacking energy: -707.521 Base-Backbone interact. energy: 1.576 local terms energy: -695.355986 where: bonds (distance) C4'-P energy: -122.558 bonds (distance) P-C4' energy: -129.201 flat angles C4'-P-C4' energy: -150.095 flat angles P-C4'-P energy: -87.021 tors. eta vs tors. theta energy: -206.481 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2191.861561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.861561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.712481 (E_RNA) where: Base-Base interactions energy: -1528.612 where: short stacking energy: -646.169 Base-Backbone interact. energy: -0.819 local terms energy: -667.281418 where: bonds (distance) C4'-P energy: -123.627 bonds (distance) P-C4' energy: -127.279 flat angles C4'-P-C4' energy: -141.530 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -190.217 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2136.740070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.740070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.324748 (E_RNA) where: Base-Base interactions energy: -1487.138 where: short stacking energy: -652.351 Base-Backbone interact. energy: -0.537 local terms energy: -654.649681 where: bonds (distance) C4'-P energy: -123.771 bonds (distance) P-C4' energy: -114.173 flat angles C4'-P-C4' energy: -134.563 flat angles P-C4'-P energy: -77.431 tors. eta vs tors. theta energy: -204.712 Dist. restrs. and SS energy: 5.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2014.260873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.260873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.732257 (E_RNA) where: Base-Base interactions energy: -1371.195 where: short stacking energy: -601.470 Base-Backbone interact. energy: -2.565 local terms energy: -646.971949 where: bonds (distance) C4'-P energy: -102.454 bonds (distance) P-C4' energy: -125.382 flat angles C4'-P-C4' energy: -145.304 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -174.589 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2011.884592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.884592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.618630 (E_RNA) where: Base-Base interactions energy: -1426.542 where: short stacking energy: -600.552 Base-Backbone interact. energy: -0.050 local terms energy: -601.026641 where: bonds (distance) C4'-P energy: -108.003 bonds (distance) P-C4' energy: -109.724 flat angles C4'-P-C4' energy: -124.109 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -174.343 Dist. restrs. and SS energy: 15.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1949.536446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.536446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.981715 (E_RNA) where: Base-Base interactions energy: -1366.581 where: short stacking energy: -563.598 Base-Backbone interact. energy: 1.238 local terms energy: -596.638782 where: bonds (distance) C4'-P energy: -101.136 bonds (distance) P-C4' energy: -95.904 flat angles C4'-P-C4' energy: -140.220 flat angles P-C4'-P energy: -80.186 tors. eta vs tors. theta energy: -179.192 Dist. restrs. and SS energy: 12.445 (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: 2 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1833.125220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.125220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.628554 (E_RNA) where: Base-Base interactions energy: -1283.768 where: short stacking energy: -530.415 Base-Backbone interact. energy: -2.856 local terms energy: -553.004869 where: bonds (distance) C4'-P energy: -93.514 bonds (distance) P-C4' energy: -112.556 flat angles C4'-P-C4' energy: -117.875 flat angles P-C4'-P energy: -74.552 tors. eta vs tors. theta energy: -154.508 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1788.279776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.279776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.896100 (E_RNA) where: Base-Base interactions energy: -1255.239 where: short stacking energy: -538.476 Base-Backbone interact. energy: -0.137 local terms energy: -541.520491 where: bonds (distance) C4'-P energy: -104.237 bonds (distance) P-C4' energy: -109.329 flat angles C4'-P-C4' energy: -112.316 flat angles P-C4'-P energy: -64.773 tors. eta vs tors. theta energy: -150.866 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: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1504.880861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.880861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.012856 (E_RNA) where: Base-Base interactions energy: -1069.287 where: short stacking energy: -404.929 Base-Backbone interact. energy: -2.870 local terms energy: -449.855469 where: bonds (distance) C4'-P energy: -94.496 bonds (distance) P-C4' energy: -89.032 flat angles C4'-P-C4' energy: -110.161 flat angles P-C4'-P energy: -54.564 tors. eta vs tors. theta energy: -101.602 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2369.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.628435 (E_RNA) where: Base-Base interactions energy: -1675.404 where: short stacking energy: -734.782 Base-Backbone interact. energy: -1.878 local terms energy: -704.347011 where: bonds (distance) C4'-P energy: -123.015 bonds (distance) P-C4' energy: -123.007 flat angles C4'-P-C4' energy: -149.238 flat angles P-C4'-P energy: -93.706 tors. eta vs tors. theta energy: -215.381 Dist. restrs. and SS energy: 12.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2258.578545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.578545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.988037 (E_RNA) where: Base-Base interactions energy: -1558.806 where: short stacking energy: -687.074 Base-Backbone interact. energy: -1.815 local terms energy: -707.367370 where: bonds (distance) C4'-P energy: -124.747 bonds (distance) P-C4' energy: -116.779 flat angles C4'-P-C4' energy: -150.461 flat angles P-C4'-P energy: -99.571 tors. eta vs tors. theta energy: -215.809 Dist. restrs. and SS energy: 9.409 (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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2219.651111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.651111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.066942 (E_RNA) where: Base-Base interactions energy: -1535.089 where: short stacking energy: -665.576 Base-Backbone interact. energy: -3.279 local terms energy: -687.698170 where: bonds (distance) C4'-P energy: -118.885 bonds (distance) P-C4' energy: -129.394 flat angles C4'-P-C4' energy: -139.542 flat angles P-C4'-P energy: -101.587 tors. eta vs tors. theta energy: -198.291 Dist. restrs. and SS energy: 6.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2161.472392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.472392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.917790 (E_RNA) where: Base-Base interactions energy: -1494.418 where: short stacking energy: -662.664 Base-Backbone interact. energy: 0.240 local terms energy: -674.740127 where: bonds (distance) C4'-P energy: -96.614 bonds (distance) P-C4' energy: -135.016 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -103.442 tors. eta vs tors. theta energy: -201.633 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2056.347562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.347562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.159628 (E_RNA) where: Base-Base interactions energy: -1412.782 where: short stacking energy: -592.388 Base-Backbone interact. energy: -0.996 local terms energy: -649.382467 where: bonds (distance) C4'-P energy: -124.365 bonds (distance) P-C4' energy: -118.384 flat angles C4'-P-C4' energy: -147.650 flat angles P-C4'-P energy: -79.714 tors. eta vs tors. theta energy: -179.269 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1996.240225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.240225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.455993 (E_RNA) where: Base-Base interactions energy: -1434.274 where: short stacking energy: -610.397 Base-Backbone interact. energy: 3.108 local terms energy: -575.290773 where: bonds (distance) C4'-P energy: -83.480 bonds (distance) P-C4' energy: -95.246 flat angles C4'-P-C4' energy: -128.950 flat angles P-C4'-P energy: -90.923 tors. eta vs tors. theta energy: -176.692 Dist. restrs. and SS energy: 10.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1926.217702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.217702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.686136 (E_RNA) where: Base-Base interactions energy: -1344.900 where: short stacking energy: -556.065 Base-Backbone interact. energy: -1.142 local terms energy: -588.643415 where: bonds (distance) C4'-P energy: -102.306 bonds (distance) P-C4' energy: -113.843 flat angles C4'-P-C4' energy: -127.574 flat angles P-C4'-P energy: -86.712 tors. eta vs tors. theta energy: -158.208 Dist. restrs. and SS energy: 8.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1824.432550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.432550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.934151 (E_RNA) where: Base-Base interactions energy: -1299.982 where: short stacking energy: -543.604 Base-Backbone interact. energy: -2.640 local terms energy: -529.311475 where: bonds (distance) C4'-P energy: -93.880 bonds (distance) P-C4' energy: -83.101 flat angles C4'-P-C4' energy: -120.506 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -146.852 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1807.358181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.358181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.272563 (E_RNA) where: Base-Base interactions energy: -1251.228 where: short stacking energy: -521.935 Base-Backbone interact. energy: -0.332 local terms energy: -560.712092 where: bonds (distance) C4'-P energy: -102.248 bonds (distance) P-C4' energy: -116.996 flat angles C4'-P-C4' energy: -117.142 flat angles P-C4'-P energy: -73.331 tors. eta vs tors. theta energy: -150.994 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1538.341672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.341672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.916244 (E_RNA) where: Base-Base interactions energy: -1067.545 where: short stacking energy: -413.169 Base-Backbone interact. energy: 6.056 local terms energy: -511.427469 where: bonds (distance) C4'-P energy: -111.318 bonds (distance) P-C4' energy: -113.077 flat angles C4'-P-C4' energy: -124.068 flat angles P-C4'-P energy: -65.593 tors. eta vs tors. theta energy: -97.371 Dist. restrs. and SS energy: 34.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2354.585342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.585342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.003937 (E_RNA) where: Base-Base interactions energy: -1643.664 where: short stacking energy: -729.368 Base-Backbone interact. energy: -2.879 local terms energy: -723.461842 where: bonds (distance) C4'-P energy: -126.806 bonds (distance) P-C4' energy: -139.157 flat angles C4'-P-C4' energy: -147.987 flat angles P-C4'-P energy: -97.012 tors. eta vs tors. theta energy: -212.501 Dist. restrs. and SS energy: 15.419 (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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2249.587660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.587660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.364779 (E_RNA) where: Base-Base interactions energy: -1544.219 where: short stacking energy: -666.340 Base-Backbone interact. energy: -1.582 local terms energy: -711.563795 where: bonds (distance) C4'-P energy: -130.091 bonds (distance) P-C4' energy: -132.095 flat angles C4'-P-C4' energy: -150.815 flat angles P-C4'-P energy: -101.411 tors. eta vs tors. theta energy: -197.152 Dist. restrs. and SS energy: 7.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2236.606224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.606224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.364622 (E_RNA) where: Base-Base interactions energy: -1580.045 where: short stacking energy: -654.431 Base-Backbone interact. energy: -1.115 local terms energy: -664.205231 where: bonds (distance) C4'-P energy: -115.253 bonds (distance) P-C4' energy: -118.226 flat angles C4'-P-C4' energy: -144.815 flat angles P-C4'-P energy: -97.216 tors. eta vs tors. theta energy: -188.695 Dist. restrs. and SS energy: 8.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2136.653193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.653193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.424317 (E_RNA) where: Base-Base interactions energy: -1501.738 where: short stacking energy: -660.090 Base-Backbone interact. energy: -0.354 local terms energy: -642.332342 where: bonds (distance) C4'-P energy: -114.357 bonds (distance) P-C4' energy: -125.767 flat angles C4'-P-C4' energy: -126.641 flat angles P-C4'-P energy: -79.767 tors. eta vs tors. theta energy: -195.800 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2100.703298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.703298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.408861 (E_RNA) where: Base-Base interactions energy: -1450.037 where: short stacking energy: -665.432 Base-Backbone interact. energy: -2.630 local terms energy: -652.741759 where: bonds (distance) C4'-P energy: -127.768 bonds (distance) P-C4' energy: -109.642 flat angles C4'-P-C4' energy: -137.530 flat angles P-C4'-P energy: -80.567 tors. eta vs tors. theta energy: -197.235 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: 6, replica: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1940.998189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.998189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.572440 (E_RNA) where: Base-Base interactions energy: -1334.224 where: short stacking energy: -599.287 Base-Backbone interact. energy: -0.593 local terms energy: -624.755842 where: bonds (distance) C4'-P energy: -122.354 bonds (distance) P-C4' energy: -121.505 flat angles C4'-P-C4' energy: -132.945 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -173.904 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1921.553255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.553255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.486771 (E_RNA) where: Base-Base interactions energy: -1360.760 where: short stacking energy: -557.981 Base-Backbone interact. energy: 1.862 local terms energy: -568.588755 where: bonds (distance) C4'-P energy: -96.793 bonds (distance) P-C4' energy: -119.682 flat angles C4'-P-C4' energy: -118.974 flat angles P-C4'-P energy: -79.799 tors. eta vs tors. theta energy: -153.340 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: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1840.747703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.747703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.086019 (E_RNA) where: Base-Base interactions energy: -1315.224 where: short stacking energy: -550.889 Base-Backbone interact. energy: -3.778 local terms energy: -529.083327 where: bonds (distance) C4'-P energy: -79.252 bonds (distance) P-C4' energy: -115.588 flat angles C4'-P-C4' energy: -104.077 flat angles P-C4'-P energy: -72.177 tors. eta vs tors. theta energy: -157.989 Dist. restrs. and SS energy: 7.338 (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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1766.944302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.944302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.654482 (E_RNA) where: Base-Base interactions energy: -1240.382 where: short stacking energy: -503.576 Base-Backbone interact. energy: -1.612 local terms energy: -532.660775 where: bonds (distance) C4'-P energy: -92.157 bonds (distance) P-C4' energy: -123.511 flat angles C4'-P-C4' energy: -114.485 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -157.156 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1558.876400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.876400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.942356 (E_RNA) where: Base-Base interactions energy: -1098.625 where: short stacking energy: -442.267 Base-Backbone interact. energy: 5.073 local terms energy: -484.390512 where: bonds (distance) C4'-P energy: -106.663 bonds (distance) P-C4' energy: -103.073 flat angles C4'-P-C4' energy: -112.868 flat angles P-C4'-P energy: -45.582 tors. eta vs tors. theta energy: -116.205 Dist. restrs. and SS energy: 19.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2328.958369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.958369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.645568 (E_RNA) where: Base-Base interactions energy: -1608.553 where: short stacking energy: -693.867 Base-Backbone interact. energy: 0.507 local terms energy: -733.599938 where: bonds (distance) C4'-P energy: -135.466 bonds (distance) P-C4' energy: -122.988 flat angles C4'-P-C4' energy: -162.759 flat angles P-C4'-P energy: -101.491 tors. eta vs tors. theta energy: -210.897 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2263.106159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.106159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.918382 (E_RNA) where: Base-Base interactions energy: -1571.260 where: short stacking energy: -696.960 Base-Backbone interact. energy: 1.675 local terms energy: -701.332758 where: bonds (distance) C4'-P energy: -105.536 bonds (distance) P-C4' energy: -132.305 flat angles C4'-P-C4' energy: -158.910 flat angles P-C4'-P energy: -88.807 tors. eta vs tors. theta energy: -215.774 Dist. restrs. and SS energy: 7.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2277.311948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.311948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.245325 (E_RNA) where: Base-Base interactions energy: -1604.192 where: short stacking energy: -677.613 Base-Backbone interact. energy: -3.404 local terms energy: -683.650097 where: bonds (distance) C4'-P energy: -120.316 bonds (distance) P-C4' energy: -123.743 flat angles C4'-P-C4' energy: -141.069 flat angles P-C4'-P energy: -92.621 tors. eta vs tors. theta energy: -205.903 Dist. restrs. and SS energy: 13.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2109.629974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.629974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.058233 (E_RNA) where: Base-Base interactions energy: -1444.653 where: short stacking energy: -637.152 Base-Backbone interact. energy: -3.995 local terms energy: -665.410522 where: bonds (distance) C4'-P energy: -113.926 bonds (distance) P-C4' energy: -124.747 flat angles C4'-P-C4' energy: -142.237 flat angles P-C4'-P energy: -100.483 tors. eta vs tors. theta energy: -184.018 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2069.484764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.484764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.950257 (E_RNA) where: Base-Base interactions energy: -1429.837 where: short stacking energy: -649.324 Base-Backbone interact. energy: -2.702 local terms energy: -646.411956 where: bonds (distance) C4'-P energy: -121.177 bonds (distance) P-C4' energy: -110.350 flat angles C4'-P-C4' energy: -137.381 flat angles P-C4'-P energy: -88.675 tors. eta vs tors. theta energy: -188.829 Dist. restrs. and SS energy: 9.465 (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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1939.100517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.100517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.711476 (E_RNA) where: Base-Base interactions energy: -1341.652 where: short stacking energy: -575.499 Base-Backbone interact. energy: -2.033 local terms energy: -608.026378 where: bonds (distance) C4'-P energy: -103.786 bonds (distance) P-C4' energy: -112.964 flat angles C4'-P-C4' energy: -132.458 flat angles P-C4'-P energy: -84.838 tors. eta vs tors. theta energy: -173.980 Dist. restrs. and SS energy: 12.611 (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: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1877.775287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.775287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.761787 (E_RNA) where: Base-Base interactions energy: -1316.358 where: short stacking energy: -548.192 Base-Backbone interact. energy: -0.032 local terms energy: -570.371730 where: bonds (distance) C4'-P energy: -101.668 bonds (distance) P-C4' energy: -104.444 flat angles C4'-P-C4' energy: -128.445 flat angles P-C4'-P energy: -79.480 tors. eta vs tors. theta energy: -156.335 Dist. restrs. and SS energy: 8.987 (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: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1855.746936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.746936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.260806 (E_RNA) where: Base-Base interactions energy: -1310.672 where: short stacking energy: -555.081 Base-Backbone interact. energy: 0.239 local terms energy: -553.827675 where: bonds (distance) C4'-P energy: -107.850 bonds (distance) P-C4' energy: -94.109 flat angles C4'-P-C4' energy: -113.888 flat angles P-C4'-P energy: -74.623 tors. eta vs tors. theta energy: -163.357 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1809.491343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.491343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.320666 (E_RNA) where: Base-Base interactions energy: -1271.007 where: short stacking energy: -537.848 Base-Backbone interact. energy: -0.118 local terms energy: -547.196322 where: bonds (distance) C4'-P energy: -109.594 bonds (distance) P-C4' energy: -100.180 flat angles C4'-P-C4' energy: -117.794 flat angles P-C4'-P energy: -61.187 tors. eta vs tors. theta energy: -158.440 Dist. restrs. and SS energy: 8.829 (S_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: 265 Temperature: 1.350000 Total energy: -1656.616888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.616888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.855716 (E_RNA) where: Base-Base interactions energy: -1167.469 where: short stacking energy: -460.165 Base-Backbone interact. energy: -1.103 local terms energy: -499.283737 where: bonds (distance) C4'-P energy: -91.825 bonds (distance) P-C4' energy: -106.037 flat angles C4'-P-C4' energy: -109.558 flat angles P-C4'-P energy: -74.581 tors. eta vs tors. theta energy: -117.282 Dist. restrs. and SS energy: 11.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2347.731891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.731891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.766222 (E_RNA) where: Base-Base interactions energy: -1637.433 where: short stacking energy: -729.429 Base-Backbone interact. energy: -2.167 local terms energy: -718.165710 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -130.192 flat angles C4'-P-C4' energy: -154.731 flat angles P-C4'-P energy: -89.943 tors. eta vs tors. theta energy: -222.467 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2286.071741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.071741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.652508 (E_RNA) where: Base-Base interactions energy: -1585.965 where: short stacking energy: -693.407 Base-Backbone interact. energy: 0.314 local terms energy: -706.000598 where: bonds (distance) C4'-P energy: -117.616 bonds (distance) P-C4' energy: -132.861 flat angles C4'-P-C4' energy: -143.027 flat angles P-C4'-P energy: -101.800 tors. eta vs tors. theta energy: -210.697 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: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2286.916442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.916442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.900712 (E_RNA) where: Base-Base interactions energy: -1599.035 where: short stacking energy: -682.972 Base-Backbone interact. energy: 1.783 local terms energy: -698.649235 where: bonds (distance) C4'-P energy: -126.141 bonds (distance) P-C4' energy: -126.921 flat angles C4'-P-C4' energy: -147.156 flat angles P-C4'-P energy: -84.703 tors. eta vs tors. theta energy: -213.729 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: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2136.049870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.049870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.820239 (E_RNA) where: Base-Base interactions energy: -1473.647 where: short stacking energy: -647.667 Base-Backbone interact. energy: -1.764 local terms energy: -664.408827 where: bonds (distance) C4'-P energy: -116.281 bonds (distance) P-C4' energy: -123.916 flat angles C4'-P-C4' energy: -138.906 flat angles P-C4'-P energy: -85.063 tors. eta vs tors. theta energy: -200.243 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2073.096245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.096245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.145094 (E_RNA) where: Base-Base interactions energy: -1442.269 where: short stacking energy: -650.690 Base-Backbone interact. energy: 1.646 local terms energy: -640.521552 where: bonds (distance) C4'-P energy: -115.201 bonds (distance) P-C4' energy: -108.006 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -99.069 tors. eta vs tors. theta energy: -193.922 Dist. restrs. and SS energy: 8.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1932.626361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.626361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.487093 (E_RNA) where: Base-Base interactions energy: -1354.298 where: short stacking energy: -565.756 Base-Backbone interact. energy: 1.061 local terms energy: -590.249900 where: bonds (distance) C4'-P energy: -125.010 bonds (distance) P-C4' energy: -94.555 flat angles C4'-P-C4' energy: -129.662 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -172.024 Dist. restrs. and SS energy: 10.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1917.122277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.122277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.540539 (E_RNA) where: Base-Base interactions energy: -1342.443 where: short stacking energy: -578.929 Base-Backbone interact. energy: -1.520 local terms energy: -580.578101 where: bonds (distance) C4'-P energy: -105.750 bonds (distance) P-C4' energy: -100.280 flat angles C4'-P-C4' energy: -128.902 flat angles P-C4'-P energy: -82.148 tors. eta vs tors. theta energy: -163.498 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: 8, replica: 2 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1863.401806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.401806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.671374 (E_RNA) where: Base-Base interactions energy: -1292.489 where: short stacking energy: -527.778 Base-Backbone interact. energy: 0.557 local terms energy: -578.739022 where: bonds (distance) C4'-P energy: -113.337 bonds (distance) P-C4' energy: -106.586 flat angles C4'-P-C4' energy: -128.363 flat angles P-C4'-P energy: -85.360 tors. eta vs tors. theta energy: -145.093 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1789.390674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.390674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.565426 (E_RNA) where: Base-Base interactions energy: -1248.227 where: short stacking energy: -529.394 Base-Backbone interact. energy: -2.160 local terms energy: -551.178527 where: bonds (distance) C4'-P energy: -99.275 bonds (distance) P-C4' energy: -104.162 flat angles C4'-P-C4' energy: -140.369 flat angles P-C4'-P energy: -54.006 tors. eta vs tors. theta energy: -153.367 Dist. restrs. and SS energy: 12.175 (S_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: 266 Temperature: 1.350000 Total energy: -1618.716884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.716884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.043801 (E_RNA) where: Base-Base interactions energy: -1142.408 where: short stacking energy: -482.493 Base-Backbone interact. energy: -0.882 local terms energy: -493.754170 where: bonds (distance) C4'-P energy: -104.191 bonds (distance) P-C4' energy: -85.723 flat angles C4'-P-C4' energy: -105.867 flat angles P-C4'-P energy: -74.996 tors. eta vs tors. theta energy: -122.978 Dist. restrs. and SS energy: 18.327 (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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2361.832215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.832215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.968451 (E_RNA) where: Base-Base interactions energy: -1635.733 where: short stacking energy: -718.764 Base-Backbone interact. energy: -3.569 local terms energy: -731.666454 where: bonds (distance) C4'-P energy: -129.236 bonds (distance) P-C4' energy: -131.387 flat angles C4'-P-C4' energy: -142.887 flat angles P-C4'-P energy: -106.945 tors. eta vs tors. theta energy: -221.211 Dist. restrs. and SS energy: 9.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2292.293768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.293768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.424014 (E_RNA) where: Base-Base interactions energy: -1601.835 where: short stacking energy: -710.014 Base-Backbone interact. energy: 0.937 local terms energy: -698.526159 where: bonds (distance) C4'-P energy: -122.649 bonds (distance) P-C4' energy: -123.855 flat angles C4'-P-C4' energy: -151.482 flat angles P-C4'-P energy: -83.112 tors. eta vs tors. theta energy: -217.428 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: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2268.236051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.236051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.013499 (E_RNA) where: Base-Base interactions energy: -1576.024 where: short stacking energy: -674.233 Base-Backbone interact. energy: -0.663 local terms energy: -700.326981 where: bonds (distance) C4'-P energy: -115.529 bonds (distance) P-C4' energy: -130.532 flat angles C4'-P-C4' energy: -146.755 flat angles P-C4'-P energy: -95.919 tors. eta vs tors. theta energy: -211.593 Dist. restrs. and SS energy: 8.777 (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: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2109.915972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.915972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.596753 (E_RNA) where: Base-Base interactions energy: -1450.424 where: short stacking energy: -646.710 Base-Backbone interact. energy: -0.658 local terms energy: -664.514355 where: bonds (distance) C4'-P energy: -110.392 bonds (distance) P-C4' energy: -113.609 flat angles C4'-P-C4' energy: -146.343 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -198.541 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2086.156219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.156219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.016060 (E_RNA) where: Base-Base interactions energy: -1471.040 where: short stacking energy: -629.891 Base-Backbone interact. energy: -2.116 local terms energy: -619.859678 where: bonds (distance) C4'-P energy: -115.886 bonds (distance) P-C4' energy: -103.643 flat angles C4'-P-C4' energy: -127.332 flat angles P-C4'-P energy: -85.870 tors. eta vs tors. theta energy: -187.129 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: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1979.790739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.790739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.338896 (E_RNA) where: Base-Base interactions energy: -1360.191 where: short stacking energy: -613.069 Base-Backbone interact. energy: -2.857 local terms energy: -624.290996 where: bonds (distance) C4'-P energy: -106.750 bonds (distance) P-C4' energy: -123.925 flat angles C4'-P-C4' energy: -137.131 flat angles P-C4'-P energy: -75.727 tors. eta vs tors. theta energy: -180.758 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1898.511131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.511131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.689203 (E_RNA) where: Base-Base interactions energy: -1313.961 where: short stacking energy: -564.129 Base-Backbone interact. energy: -1.585 local terms energy: -595.143332 where: bonds (distance) C4'-P energy: -119.244 bonds (distance) P-C4' energy: -114.521 flat angles C4'-P-C4' energy: -116.328 flat angles P-C4'-P energy: -74.010 tors. eta vs tors. theta energy: -171.040 Dist. restrs. and SS energy: 12.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1913.887355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.887355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.333815 (E_RNA) where: Base-Base interactions energy: -1349.092 where: short stacking energy: -596.069 Base-Backbone interact. energy: -1.310 local terms energy: -570.932399 where: bonds (distance) C4'-P energy: -103.593 bonds (distance) P-C4' energy: -105.753 flat angles C4'-P-C4' energy: -115.286 flat angles P-C4'-P energy: -73.784 tors. eta vs tors. theta energy: -172.518 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1757.331900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.331900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.104805 (E_RNA) where: Base-Base interactions energy: -1242.279 where: short stacking energy: -530.815 Base-Backbone interact. energy: -0.987 local terms energy: -531.839211 where: bonds (distance) C4'-P energy: -93.718 bonds (distance) P-C4' energy: -88.756 flat angles C4'-P-C4' energy: -140.169 flat angles P-C4'-P energy: -61.410 tors. eta vs tors. theta energy: -147.785 Dist. restrs. and SS energy: 17.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1635.570941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.570941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.937795 (E_RNA) where: Base-Base interactions energy: -1149.752 where: short stacking energy: -459.529 Base-Backbone interact. energy: 0.216 local terms energy: -497.401992 where: bonds (distance) C4'-P energy: -93.724 bonds (distance) P-C4' energy: -95.033 flat angles C4'-P-C4' energy: -113.594 flat angles P-C4'-P energy: -63.758 tors. eta vs tors. theta energy: -131.292 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2348.235117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.235117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.778529 (E_RNA) where: Base-Base interactions energy: -1636.671 where: short stacking energy: -729.891 Base-Backbone interact. energy: -0.536 local terms energy: -720.571607 where: bonds (distance) C4'-P energy: -123.536 bonds (distance) P-C4' energy: -133.388 flat angles C4'-P-C4' energy: -137.271 flat angles P-C4'-P energy: -100.977 tors. eta vs tors. theta energy: -225.399 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2291.153843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.153843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.071396 (E_RNA) where: Base-Base interactions energy: -1592.916 where: short stacking energy: -695.417 Base-Backbone interact. energy: -1.638 local terms energy: -705.517537 where: bonds (distance) C4'-P energy: -115.563 bonds (distance) P-C4' energy: -131.740 flat angles C4'-P-C4' energy: -143.407 flat angles P-C4'-P energy: -99.839 tors. eta vs tors. theta energy: -214.969 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2259.585583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.585583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.658199 (E_RNA) where: Base-Base interactions energy: -1599.010 where: short stacking energy: -685.493 Base-Backbone interact. energy: 0.605 local terms energy: -668.252883 where: bonds (distance) C4'-P energy: -106.530 bonds (distance) P-C4' energy: -120.400 flat angles C4'-P-C4' energy: -138.932 flat angles P-C4'-P energy: -93.046 tors. eta vs tors. theta energy: -209.345 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2120.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.279267 (E_RNA) where: Base-Base interactions energy: -1474.668 where: short stacking energy: -652.186 Base-Backbone interact. energy: -1.872 local terms energy: -652.739203 where: bonds (distance) C4'-P energy: -106.086 bonds (distance) P-C4' energy: -125.365 flat angles C4'-P-C4' energy: -131.542 flat angles P-C4'-P energy: -87.128 tors. eta vs tors. theta energy: -202.619 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2083.978670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.978670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.474168 (E_RNA) where: Base-Base interactions energy: -1435.070 where: short stacking energy: -647.539 Base-Backbone interact. energy: -2.200 local terms energy: -651.204370 where: bonds (distance) C4'-P energy: -110.321 bonds (distance) P-C4' energy: -121.238 flat angles C4'-P-C4' energy: -133.865 flat angles P-C4'-P energy: -81.962 tors. eta vs tors. theta energy: -203.820 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1969.838325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.838325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.124484 (E_RNA) where: Base-Base interactions energy: -1371.846 where: short stacking energy: -571.724 Base-Backbone interact. energy: 0.698 local terms energy: -604.976445 where: bonds (distance) C4'-P energy: -115.675 bonds (distance) P-C4' energy: -102.735 flat angles C4'-P-C4' energy: -122.423 flat angles P-C4'-P energy: -89.035 tors. eta vs tors. theta energy: -175.107 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1985.620593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.620593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.404516 (E_RNA) where: Base-Base interactions energy: -1403.014 where: short stacking energy: -609.280 Base-Backbone interact. energy: -1.584 local terms energy: -590.806604 where: bonds (distance) C4'-P energy: -107.810 bonds (distance) P-C4' energy: -90.120 flat angles C4'-P-C4' energy: -124.182 flat angles P-C4'-P energy: -85.507 tors. eta vs tors. theta energy: -183.187 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1792.286776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.286776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.127430 (E_RNA) where: Base-Base interactions energy: -1203.319 where: short stacking energy: -488.036 Base-Backbone interact. energy: -1.694 local terms energy: -596.113965 where: bonds (distance) C4'-P energy: -124.733 bonds (distance) P-C4' energy: -120.057 flat angles C4'-P-C4' energy: -126.674 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -139.801 Dist. restrs. and SS energy: 8.841 (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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1757.327932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.327932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.548683 (E_RNA) where: Base-Base interactions energy: -1263.225 where: short stacking energy: -530.316 Base-Backbone interact. energy: 0.668 local terms energy: -503.991785 where: bonds (distance) C4'-P energy: -102.158 bonds (distance) P-C4' energy: -79.319 flat angles C4'-P-C4' energy: -112.536 flat angles P-C4'-P energy: -66.903 tors. eta vs tors. theta energy: -143.076 Dist. restrs. and SS energy: 9.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1630.802920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.802920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.061246 (E_RNA) where: Base-Base interactions energy: -1154.991 where: short stacking energy: -466.738 Base-Backbone interact. energy: -2.684 local terms energy: -482.386214 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -103.485 flat angles C4'-P-C4' energy: -116.998 flat angles P-C4'-P energy: -76.765 tors. eta vs tors. theta energy: -113.601 Dist. restrs. and SS energy: 9.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2363.517584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.517584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.735010 (E_RNA) where: Base-Base interactions energy: -1661.327 where: short stacking energy: -725.740 Base-Backbone interact. energy: -3.509 local terms energy: -710.898565 where: bonds (distance) C4'-P energy: -124.370 bonds (distance) P-C4' energy: -131.482 flat angles C4'-P-C4' energy: -136.060 flat angles P-C4'-P energy: -96.119 tors. eta vs tors. theta energy: -222.868 Dist. restrs. and SS energy: 12.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2312.359874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.359874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.047382 (E_RNA) where: Base-Base interactions energy: -1584.003 where: short stacking energy: -695.478 Base-Backbone interact. energy: -6.808 local terms energy: -729.237337 where: bonds (distance) C4'-P energy: -128.871 bonds (distance) P-C4' energy: -122.374 flat angles C4'-P-C4' energy: -155.717 flat angles P-C4'-P energy: -107.345 tors. eta vs tors. theta energy: -214.930 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2219.139352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.139352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.006175 (E_RNA) where: Base-Base interactions energy: -1539.779 where: short stacking energy: -667.337 Base-Backbone interact. energy: -0.312 local terms energy: -686.914923 where: bonds (distance) C4'-P energy: -134.970 bonds (distance) P-C4' energy: -120.854 flat angles C4'-P-C4' energy: -147.195 flat angles P-C4'-P energy: -87.145 tors. eta vs tors. theta energy: -196.751 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2128.359787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.359787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.184656 (E_RNA) where: Base-Base interactions energy: -1491.126 where: short stacking energy: -658.271 Base-Backbone interact. energy: -0.831 local terms energy: -646.227451 where: bonds (distance) C4'-P energy: -116.987 bonds (distance) P-C4' energy: -110.824 flat angles C4'-P-C4' energy: -138.748 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -196.186 Dist. restrs. and SS energy: 9.825 (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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2101.479734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.479734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.994463 (E_RNA) where: Base-Base interactions energy: -1448.678 where: short stacking energy: -632.577 Base-Backbone interact. energy: -2.498 local terms energy: -655.819078 where: bonds (distance) C4'-P energy: -119.572 bonds (distance) P-C4' energy: -104.082 flat angles C4'-P-C4' energy: -140.881 flat angles P-C4'-P energy: -95.667 tors. eta vs tors. theta energy: -195.617 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: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2010.085439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.085439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.176321 (E_RNA) where: Base-Base interactions energy: -1404.687 where: short stacking energy: -604.672 Base-Backbone interact. energy: -1.191 local terms energy: -612.297878 where: bonds (distance) C4'-P energy: -113.875 bonds (distance) P-C4' energy: -96.943 flat angles C4'-P-C4' energy: -135.957 flat angles P-C4'-P energy: -81.390 tors. eta vs tors. theta energy: -184.132 Dist. restrs. and SS energy: 8.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1909.691770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.691770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.004481 (E_RNA) where: Base-Base interactions energy: -1318.093 where: short stacking energy: -582.464 Base-Backbone interact. energy: 0.254 local terms energy: -601.165072 where: bonds (distance) C4'-P energy: -112.859 bonds (distance) P-C4' energy: -93.378 flat angles C4'-P-C4' energy: -134.022 flat angles P-C4'-P energy: -82.737 tors. eta vs tors. theta energy: -178.170 Dist. restrs. and SS energy: 9.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1847.780911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.780911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.411840 (E_RNA) where: Base-Base interactions energy: -1278.402 where: short stacking energy: -522.133 Base-Backbone interact. energy: 3.033 local terms energy: -582.042079 where: bonds (distance) C4'-P energy: -118.955 bonds (distance) P-C4' energy: -120.314 flat angles C4'-P-C4' energy: -122.851 flat angles P-C4'-P energy: -76.799 tors. eta vs tors. theta energy: -143.123 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1756.460091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.460091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.170505 (E_RNA) where: Base-Base interactions energy: -1264.726 where: short stacking energy: -499.169 Base-Backbone interact. energy: -2.229 local terms energy: -500.215405 where: bonds (distance) C4'-P energy: -86.032 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -97.173 flat angles P-C4'-P energy: -74.985 tors. eta vs tors. theta energy: -146.362 Dist. restrs. and SS energy: 10.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1662.710071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.710071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.511888 (E_RNA) where: Base-Base interactions energy: -1166.048 where: short stacking energy: -498.442 Base-Backbone interact. energy: -0.115 local terms energy: -513.348887 where: bonds (distance) C4'-P energy: -92.575 bonds (distance) P-C4' energy: -104.996 flat angles C4'-P-C4' energy: -114.929 flat angles P-C4'-P energy: -76.529 tors. eta vs tors. theta energy: -124.320 Dist. restrs. and SS energy: 16.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2363.267602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.267602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.191348 (E_RNA) where: Base-Base interactions energy: -1640.969 where: short stacking energy: -723.216 Base-Backbone interact. energy: -1.405 local terms energy: -730.817957 where: bonds (distance) C4'-P energy: -125.798 bonds (distance) P-C4' energy: -126.079 flat angles C4'-P-C4' energy: -156.533 flat angles P-C4'-P energy: -94.159 tors. eta vs tors. theta energy: -228.249 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2283.235790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.235790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.346421 (E_RNA) where: Base-Base interactions energy: -1586.880 where: short stacking energy: -705.212 Base-Backbone interact. energy: -3.168 local terms energy: -701.298226 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -132.694 flat angles C4'-P-C4' energy: -150.964 flat angles P-C4'-P energy: -86.400 tors. eta vs tors. theta energy: -209.651 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2289.764527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.764527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.374224 (E_RNA) where: Base-Base interactions energy: -1617.830 where: short stacking energy: -721.800 Base-Backbone interact. energy: 0.918 local terms energy: -680.462092 where: bonds (distance) C4'-P energy: -111.398 bonds (distance) P-C4' energy: -111.822 flat angles C4'-P-C4' energy: -147.723 flat angles P-C4'-P energy: -99.147 tors. eta vs tors. theta energy: -210.373 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2151.288241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.288241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.881385 (E_RNA) where: Base-Base interactions energy: -1500.669 where: short stacking energy: -680.042 Base-Backbone interact. energy: 2.222 local terms energy: -661.434459 where: bonds (distance) C4'-P energy: -109.019 bonds (distance) P-C4' energy: -107.515 flat angles C4'-P-C4' energy: -142.842 flat angles P-C4'-P energy: -88.445 tors. eta vs tors. theta energy: -213.613 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2087.213478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.213478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.259623 (E_RNA) where: Base-Base interactions energy: -1455.890 where: short stacking energy: -628.756 Base-Backbone interact. energy: -3.281 local terms energy: -635.088515 where: bonds (distance) C4'-P energy: -94.004 bonds (distance) P-C4' energy: -116.831 flat angles C4'-P-C4' energy: -139.046 flat angles P-C4'-P energy: -95.711 tors. eta vs tors. theta energy: -189.497 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2019.765422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.765422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.008165 (E_RNA) where: Base-Base interactions energy: -1403.553 where: short stacking energy: -628.333 Base-Backbone interact. energy: -0.555 local terms energy: -624.900583 where: bonds (distance) C4'-P energy: -102.286 bonds (distance) P-C4' energy: -110.491 flat angles C4'-P-C4' energy: -141.480 flat angles P-C4'-P energy: -90.358 tors. eta vs tors. theta energy: -180.285 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. 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: -1905.054391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.054391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.890493 (E_RNA) where: Base-Base interactions energy: -1349.411 where: short stacking energy: -577.758 Base-Backbone interact. energy: -2.570 local terms energy: -561.910115 where: bonds (distance) C4'-P energy: -99.732 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -102.967 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -164.725 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1813.906746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.906746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.009495 (E_RNA) where: Base-Base interactions energy: -1293.691 where: short stacking energy: -534.074 Base-Backbone interact. energy: 2.327 local terms energy: -529.645496 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -106.407 flat angles C4'-P-C4' energy: -123.847 flat angles P-C4'-P energy: -74.130 tors. eta vs tors. theta energy: -139.783 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1705.591674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.591674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.610790 (E_RNA) where: Base-Base interactions energy: -1208.142 where: short stacking energy: -523.312 Base-Backbone interact. energy: 3.196 local terms energy: -514.664796 where: bonds (distance) C4'-P energy: -106.881 bonds (distance) P-C4' energy: -103.215 flat angles C4'-P-C4' energy: -91.450 flat angles P-C4'-P energy: -56.724 tors. eta vs tors. theta energy: -156.396 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1679.823873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.823873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.238374 (E_RNA) where: Base-Base interactions energy: -1208.583 where: short stacking energy: -506.732 Base-Backbone interact. energy: 1.972 local terms energy: -481.627797 where: bonds (distance) C4'-P energy: -78.235 bonds (distance) P-C4' energy: -110.286 flat angles C4'-P-C4' energy: -119.830 flat angles P-C4'-P energy: -57.406 tors. eta vs tors. theta energy: -115.871 Dist. restrs. and SS energy: 8.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2390.685637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.685637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.669884 (E_RNA) where: Base-Base interactions energy: -1663.803 where: short stacking energy: -741.326 Base-Backbone interact. energy: -2.125 local terms energy: -734.741884 where: bonds (distance) C4'-P energy: -135.053 bonds (distance) P-C4' energy: -124.164 flat angles C4'-P-C4' energy: -151.992 flat angles P-C4'-P energy: -95.622 tors. eta vs tors. theta energy: -227.911 Dist. restrs. and SS energy: 9.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2320.477793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.477793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.503816 (E_RNA) where: Base-Base interactions energy: -1646.812 where: short stacking energy: -687.116 Base-Backbone interact. energy: 2.320 local terms energy: -683.011991 where: bonds (distance) C4'-P energy: -121.875 bonds (distance) P-C4' energy: -119.616 flat angles C4'-P-C4' energy: -142.631 flat angles P-C4'-P energy: -98.486 tors. eta vs tors. theta energy: -200.404 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2233.798806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.798806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.297373 (E_RNA) where: Base-Base interactions energy: -1557.907 where: short stacking energy: -687.003 Base-Backbone interact. energy: -2.053 local terms energy: -680.337183 where: bonds (distance) C4'-P energy: -133.805 bonds (distance) P-C4' energy: -96.591 flat angles C4'-P-C4' energy: -136.871 flat angles P-C4'-P energy: -100.009 tors. eta vs tors. theta energy: -213.062 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2132.862498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.862498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.295042 (E_RNA) where: Base-Base interactions energy: -1477.540 where: short stacking energy: -628.349 Base-Backbone interact. energy: 0.106 local terms energy: -664.861379 where: bonds (distance) C4'-P energy: -137.073 bonds (distance) P-C4' energy: -123.816 flat angles C4'-P-C4' energy: -120.295 flat angles P-C4'-P energy: -92.933 tors. eta vs tors. theta energy: -190.744 Dist. restrs. and SS energy: 9.433 (S_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: 271 Temperature: 1.100000 Total energy: -2117.194907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.194907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.906012 (E_RNA) where: Base-Base interactions energy: -1468.080 where: short stacking energy: -618.417 Base-Backbone interact. energy: 0.851 local terms energy: -661.677055 where: bonds (distance) C4'-P energy: -108.028 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -142.230 flat angles P-C4'-P energy: -89.212 tors. eta vs tors. theta energy: -200.404 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1987.761146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.761146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.117673 (E_RNA) where: Base-Base interactions energy: -1404.342 where: short stacking energy: -595.142 Base-Backbone interact. energy: -0.506 local terms energy: -591.268908 where: bonds (distance) C4'-P energy: -90.880 bonds (distance) P-C4' energy: -115.621 flat angles C4'-P-C4' energy: -124.655 flat angles P-C4'-P energy: -93.646 tors. eta vs tors. theta energy: -166.467 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1961.879551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.879551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.989996 (E_RNA) where: Base-Base interactions energy: -1372.061 where: short stacking energy: -585.857 Base-Backbone interact. energy: -0.550 local terms energy: -597.379527 where: bonds (distance) C4'-P energy: -116.369 bonds (distance) P-C4' energy: -106.009 flat angles C4'-P-C4' energy: -121.199 flat angles P-C4'-P energy: -82.033 tors. eta vs tors. theta energy: -171.771 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1833.245666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.245666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.732938 (E_RNA) where: Base-Base interactions energy: -1303.325 where: short stacking energy: -541.596 Base-Backbone interact. energy: -1.424 local terms energy: -534.983542 where: bonds (distance) C4'-P energy: -91.867 bonds (distance) P-C4' energy: -95.242 flat angles C4'-P-C4' energy: -121.611 flat angles P-C4'-P energy: -81.757 tors. eta vs tors. theta energy: -144.506 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1785.129232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.129232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.467417 (E_RNA) where: Base-Base interactions energy: -1253.166 where: short stacking energy: -539.490 Base-Backbone interact. energy: 0.774 local terms energy: -548.076029 where: bonds (distance) C4'-P energy: -86.094 bonds (distance) P-C4' energy: -112.527 flat angles C4'-P-C4' energy: -122.457 flat angles P-C4'-P energy: -73.095 tors. eta vs tors. theta energy: -153.903 Dist. restrs. and SS energy: 15.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1652.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.479298 (E_RNA) where: Base-Base interactions energy: -1139.048 where: short stacking energy: -472.722 Base-Backbone interact. energy: 1.545 local terms energy: -526.975667 where: bonds (distance) C4'-P energy: -103.501 bonds (distance) P-C4' energy: -108.420 flat angles C4'-P-C4' energy: -101.703 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -130.814 Dist. restrs. and SS energy: 11.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2366.495899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.495899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.063999 (E_RNA) where: Base-Base interactions energy: -1679.525 where: short stacking energy: -741.223 Base-Backbone interact. energy: -3.711 local terms energy: -694.827709 where: bonds (distance) C4'-P energy: -124.201 bonds (distance) P-C4' energy: -133.628 flat angles C4'-P-C4' energy: -139.621 flat angles P-C4'-P energy: -80.301 tors. eta vs tors. theta energy: -217.076 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2323.052682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.052682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.904321 (E_RNA) where: Base-Base interactions energy: -1626.613 where: short stacking energy: -719.587 Base-Backbone interact. energy: -2.127 local terms energy: -703.164783 where: bonds (distance) C4'-P energy: -119.826 bonds (distance) P-C4' energy: -118.650 flat angles C4'-P-C4' energy: -148.595 flat angles P-C4'-P energy: -101.049 tors. eta vs tors. theta energy: -215.046 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2243.559315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.559315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.498669 (E_RNA) where: Base-Base interactions energy: -1536.244 where: short stacking energy: -673.780 Base-Backbone interact. energy: -3.788 local terms energy: -710.466879 where: bonds (distance) C4'-P energy: -134.612 bonds (distance) P-C4' energy: -123.436 flat angles C4'-P-C4' energy: -144.406 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -210.993 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: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2136.539421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.539421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.228174 (E_RNA) where: Base-Base interactions energy: -1502.610 where: short stacking energy: -654.617 Base-Backbone interact. energy: -1.805 local terms energy: -643.813517 where: bonds (distance) C4'-P energy: -114.746 bonds (distance) P-C4' energy: -120.839 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -82.449 tors. eta vs tors. theta energy: -196.631 Dist. restrs. and SS energy: 11.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2092.276651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.276651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.033378 (E_RNA) where: Base-Base interactions energy: -1443.016 where: short stacking energy: -613.031 Base-Backbone interact. energy: -3.408 local terms energy: -655.609281 where: bonds (distance) C4'-P energy: -105.604 bonds (distance) P-C4' energy: -119.359 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -95.729 tors. eta vs tors. theta energy: -194.965 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1976.675426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.675426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.385733 (E_RNA) where: Base-Base interactions energy: -1390.910 where: short stacking energy: -581.116 Base-Backbone interact. energy: 0.035 local terms energy: -590.511064 where: bonds (distance) C4'-P energy: -106.465 bonds (distance) P-C4' energy: -111.928 flat angles C4'-P-C4' energy: -117.401 flat angles P-C4'-P energy: -82.369 tors. eta vs tors. theta energy: -172.348 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2003.102613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.102613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.577690 (E_RNA) where: Base-Base interactions energy: -1395.698 where: short stacking energy: -592.714 Base-Backbone interact. energy: 0.214 local terms energy: -612.093333 where: bonds (distance) C4'-P energy: -110.628 bonds (distance) P-C4' energy: -117.185 flat angles C4'-P-C4' energy: -119.952 flat angles P-C4'-P energy: -83.401 tors. eta vs tors. theta energy: -180.927 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: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1825.152440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.152440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.449128 (E_RNA) where: Base-Base interactions energy: -1265.841 where: short stacking energy: -547.100 Base-Backbone interact. energy: 1.125 local terms energy: -568.732805 where: bonds (distance) C4'-P energy: -102.258 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -132.551 flat angles P-C4'-P energy: -71.824 tors. eta vs tors. theta energy: -153.296 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1719.000892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.000892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.508583 (E_RNA) where: Base-Base interactions energy: -1207.768 where: short stacking energy: -487.413 Base-Backbone interact. energy: -1.010 local terms energy: -525.730118 where: bonds (distance) C4'-P energy: -101.978 bonds (distance) P-C4' energy: -119.288 flat angles C4'-P-C4' energy: -106.726 flat angles P-C4'-P energy: -75.782 tors. eta vs tors. theta energy: -121.956 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1650.324397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.739651 (E_RNA) where: Base-Base interactions energy: -1166.275 where: short stacking energy: -460.655 Base-Backbone interact. energy: -0.085 local terms energy: -501.379812 where: bonds (distance) C4'-P energy: -96.754 bonds (distance) P-C4' energy: -109.457 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -139.997 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2382.617907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.617907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.518618 (E_RNA) where: Base-Base interactions energy: -1651.688 where: short stacking energy: -740.310 Base-Backbone interact. energy: -2.262 local terms energy: -736.569149 where: bonds (distance) C4'-P energy: -117.296 bonds (distance) P-C4' energy: -140.468 flat angles C4'-P-C4' energy: -153.140 flat angles P-C4'-P energy: -102.978 tors. eta vs tors. theta energy: -222.689 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: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2342.648310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.648310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.459326 (E_RNA) where: Base-Base interactions energy: -1641.294 where: short stacking energy: -690.922 Base-Backbone interact. energy: -1.380 local terms energy: -710.786252 where: bonds (distance) C4'-P energy: -117.340 bonds (distance) P-C4' energy: -129.841 flat angles C4'-P-C4' energy: -143.960 flat angles P-C4'-P energy: -108.962 tors. eta vs tors. theta energy: -210.684 Dist. restrs. and SS energy: 10.811 (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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2217.493785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.493785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.194041 (E_RNA) where: Base-Base interactions energy: -1552.453 where: short stacking energy: -666.621 Base-Backbone interact. energy: -1.351 local terms energy: -667.389805 where: bonds (distance) C4'-P energy: -116.393 bonds (distance) P-C4' energy: -106.285 flat angles C4'-P-C4' energy: -144.223 flat angles P-C4'-P energy: -98.336 tors. eta vs tors. theta energy: -202.153 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: 4, replica: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2115.762027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.762027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.927660 (E_RNA) where: Base-Base interactions energy: -1471.502 where: short stacking energy: -636.680 Base-Backbone interact. energy: -2.330 local terms energy: -651.094962 where: bonds (distance) C4'-P energy: -112.160 bonds (distance) P-C4' energy: -124.863 flat angles C4'-P-C4' energy: -140.696 flat angles P-C4'-P energy: -87.924 tors. eta vs tors. theta energy: -185.451 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2068.595937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.595937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.494313 (E_RNA) where: Base-Base interactions energy: -1427.773 where: short stacking energy: -637.486 Base-Backbone interact. energy: -0.883 local terms energy: -650.838482 where: bonds (distance) C4'-P energy: -116.431 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -134.541 flat angles P-C4'-P energy: -84.589 tors. eta vs tors. theta energy: -187.841 Dist. restrs. and SS energy: 10.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2003.741902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.741902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.050527 (E_RNA) where: Base-Base interactions energy: -1396.036 where: short stacking energy: -589.211 Base-Backbone interact. energy: -2.488 local terms energy: -612.526816 where: bonds (distance) C4'-P energy: -105.699 bonds (distance) P-C4' energy: -112.655 flat angles C4'-P-C4' energy: -132.834 flat angles P-C4'-P energy: -74.084 tors. eta vs tors. theta energy: -187.256 Dist. restrs. and SS energy: 7.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -1939.525589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.525589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.520115 (E_RNA) where: Base-Base interactions energy: -1385.646 where: short stacking energy: -588.733 Base-Backbone interact. energy: 0.460 local terms energy: -560.334359 where: bonds (distance) C4'-P energy: -101.642 bonds (distance) P-C4' energy: -103.991 flat angles C4'-P-C4' energy: -113.756 flat angles P-C4'-P energy: -72.118 tors. eta vs tors. theta energy: -168.827 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: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1825.992184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.992184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.265812 (E_RNA) where: Base-Base interactions energy: -1277.911 where: short stacking energy: -544.652 Base-Backbone interact. energy: -0.834 local terms energy: -557.520910 where: bonds (distance) C4'-P energy: -110.207 bonds (distance) P-C4' energy: -110.486 flat angles C4'-P-C4' energy: -114.976 flat angles P-C4'-P energy: -74.764 tors. eta vs tors. theta energy: -147.088 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: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1713.564980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.564980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.471185 (E_RNA) where: Base-Base interactions energy: -1189.221 where: short stacking energy: -504.040 Base-Backbone interact. energy: 3.095 local terms energy: -548.344605 where: bonds (distance) C4'-P energy: -96.350 bonds (distance) P-C4' energy: -106.451 flat angles C4'-P-C4' energy: -127.014 flat angles P-C4'-P energy: -73.574 tors. eta vs tors. theta energy: -144.956 Dist. restrs. and SS energy: 20.906 (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: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1661.522210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.522210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.262057 (E_RNA) where: Base-Base interactions energy: -1162.751 where: short stacking energy: -479.084 Base-Backbone interact. energy: -1.451 local terms energy: -511.059270 where: bonds (distance) C4'-P energy: -84.383 bonds (distance) P-C4' energy: -102.299 flat angles C4'-P-C4' energy: -112.313 flat angles P-C4'-P energy: -66.644 tors. eta vs tors. theta energy: -145.421 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2361.478287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.478287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.153093 (E_RNA) where: Base-Base interactions energy: -1640.110 where: short stacking energy: -733.041 Base-Backbone interact. energy: -0.766 local terms energy: -730.277434 where: bonds (distance) C4'-P energy: -129.205 bonds (distance) P-C4' energy: -139.299 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -109.177 tors. eta vs tors. theta energy: -214.882 Dist. restrs. and SS energy: 9.675 (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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2293.949200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.949200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.916842 (E_RNA) where: Base-Base interactions energy: -1577.328 where: short stacking energy: -706.464 Base-Backbone interact. energy: -1.241 local terms energy: -724.348476 where: bonds (distance) C4'-P energy: -136.411 bonds (distance) P-C4' energy: -132.501 flat angles C4'-P-C4' energy: -152.989 flat angles P-C4'-P energy: -100.763 tors. eta vs tors. theta energy: -201.684 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2222.973512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.973512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.846100 (E_RNA) where: Base-Base interactions energy: -1539.110 where: short stacking energy: -674.292 Base-Backbone interact. energy: -0.316 local terms energy: -689.420582 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -151.795 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -202.500 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2117.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.975471 (E_RNA) where: Base-Base interactions energy: -1451.639 where: short stacking energy: -619.788 Base-Backbone interact. energy: -3.021 local terms energy: -668.315008 where: bonds (distance) C4'-P energy: -112.014 bonds (distance) P-C4' energy: -127.936 flat angles C4'-P-C4' energy: -136.918 flat angles P-C4'-P energy: -96.739 tors. eta vs tors. theta energy: -194.707 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: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2110.413925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.413925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.372014 (E_RNA) where: Base-Base interactions energy: -1486.949 where: short stacking energy: -641.869 Base-Backbone interact. energy: 3.535 local terms energy: -630.958220 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -101.940 flat angles C4'-P-C4' energy: -135.494 flat angles P-C4'-P energy: -90.182 tors. eta vs tors. theta energy: -198.365 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2025.709077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.709077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.958094 (E_RNA) where: Base-Base interactions energy: -1400.637 where: short stacking energy: -612.560 Base-Backbone interact. energy: -1.926 local terms energy: -626.394906 where: bonds (distance) C4'-P energy: -102.074 bonds (distance) P-C4' energy: -116.201 flat angles C4'-P-C4' energy: -142.237 flat angles P-C4'-P energy: -89.073 tors. eta vs tors. theta energy: -176.810 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1921.564451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.564451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.210185 (E_RNA) where: Base-Base interactions energy: -1344.803 where: short stacking energy: -609.379 Base-Backbone interact. energy: -0.506 local terms energy: -582.901523 where: bonds (distance) C4'-P energy: -88.972 bonds (distance) P-C4' energy: -99.454 flat angles C4'-P-C4' energy: -140.873 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -166.861 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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1839.681677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.681677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.869321 (E_RNA) where: Base-Base interactions energy: -1275.530 where: short stacking energy: -544.974 Base-Backbone interact. energy: 2.072 local terms energy: -578.411212 where: bonds (distance) C4'-P energy: -110.188 bonds (distance) P-C4' energy: -108.758 flat angles C4'-P-C4' energy: -115.174 flat angles P-C4'-P energy: -87.268 tors. eta vs tors. theta energy: -157.023 Dist. restrs. and SS energy: 12.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1720.471486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.471486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.857167 (E_RNA) where: Base-Base interactions energy: -1209.534 where: short stacking energy: -508.182 Base-Backbone interact. energy: 14.949 local terms energy: -537.272564 where: bonds (distance) C4'-P energy: -92.763 bonds (distance) P-C4' energy: -114.966 flat angles C4'-P-C4' energy: -117.975 flat angles P-C4'-P energy: -64.085 tors. eta vs tors. theta energy: -147.483 Dist. restrs. and SS energy: 11.386 (S_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: 274 Temperature: 1.350000 Total energy: -1721.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.246537 (E_RNA) where: Base-Base interactions energy: -1246.115 where: short stacking energy: -497.308 Base-Backbone interact. energy: 10.054 local terms energy: -495.185874 where: bonds (distance) C4'-P energy: -82.524 bonds (distance) P-C4' energy: -103.196 flat angles C4'-P-C4' energy: -108.924 flat angles P-C4'-P energy: -66.308 tors. eta vs tors. theta energy: -134.234 Dist. restrs. and SS energy: 9.403 (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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2363.403475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.403475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.394439 (E_RNA) where: Base-Base interactions energy: -1653.511 where: short stacking energy: -714.397 Base-Backbone interact. energy: 2.529 local terms energy: -721.412310 where: bonds (distance) C4'-P energy: -122.575 bonds (distance) P-C4' energy: -119.346 flat angles C4'-P-C4' energy: -152.955 flat angles P-C4'-P energy: -107.124 tors. eta vs tors. theta energy: -219.412 Dist. restrs. and SS energy: 8.991 (S_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: 275 Temperature: 0.950000 Total energy: -2292.357369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.357369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.273615 (E_RNA) where: Base-Base interactions energy: -1608.528 where: short stacking energy: -705.970 Base-Backbone interact. energy: -0.903 local terms energy: -691.842520 where: bonds (distance) C4'-P energy: -123.603 bonds (distance) P-C4' energy: -125.706 flat angles C4'-P-C4' energy: -135.088 flat angles P-C4'-P energy: -92.400 tors. eta vs tors. theta energy: -215.045 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2182.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.489950 (E_RNA) where: Base-Base interactions energy: -1513.353 where: short stacking energy: -660.690 Base-Backbone interact. energy: 1.599 local terms energy: -678.735411 where: bonds (distance) C4'-P energy: -100.607 bonds (distance) P-C4' energy: -127.483 flat angles C4'-P-C4' energy: -149.786 flat angles P-C4'-P energy: -101.909 tors. eta vs tors. theta energy: -198.950 Dist. restrs. and SS energy: 8.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2122.473338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.473338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.920388 (E_RNA) where: Base-Base interactions energy: -1488.068 where: short stacking energy: -627.849 Base-Backbone interact. energy: -2.053 local terms energy: -640.799500 where: bonds (distance) C4'-P energy: -100.062 bonds (distance) P-C4' energy: -123.910 flat angles C4'-P-C4' energy: -141.590 flat angles P-C4'-P energy: -85.552 tors. eta vs tors. theta energy: -189.685 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2062.989698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.989698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.518915 (E_RNA) where: Base-Base interactions energy: -1432.975 where: short stacking energy: -632.573 Base-Backbone interact. energy: -1.932 local terms energy: -633.611414 where: bonds (distance) C4'-P energy: -105.193 bonds (distance) P-C4' energy: -120.372 flat angles C4'-P-C4' energy: -135.076 flat angles P-C4'-P energy: -91.544 tors. eta vs tors. theta energy: -181.426 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1994.371210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.371210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.190567 (E_RNA) where: Base-Base interactions energy: -1384.266 where: short stacking energy: -597.072 Base-Backbone interact. energy: -1.402 local terms energy: -613.522550 where: bonds (distance) C4'-P energy: -113.264 bonds (distance) P-C4' energy: -116.325 flat angles C4'-P-C4' energy: -128.126 flat angles P-C4'-P energy: -78.197 tors. eta vs tors. theta energy: -177.611 Dist. restrs. and SS energy: 4.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1973.988793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.988793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.333387 (E_RNA) where: Base-Base interactions energy: -1384.594 where: short stacking energy: -598.561 Base-Backbone interact. energy: -0.892 local terms energy: -596.847166 where: bonds (distance) C4'-P energy: -111.713 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -140.993 flat angles P-C4'-P energy: -77.876 tors. eta vs tors. theta energy: -172.588 Dist. restrs. and SS energy: 8.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1826.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.855210 (E_RNA) where: Base-Base interactions energy: -1294.102 where: short stacking energy: -540.491 Base-Backbone interact. energy: 17.448 local terms energy: -558.201587 where: bonds (distance) C4'-P energy: -108.266 bonds (distance) P-C4' energy: -96.873 flat angles C4'-P-C4' energy: -120.450 flat angles P-C4'-P energy: -78.697 tors. eta vs tors. theta energy: -153.915 Dist. restrs. and SS energy: 7.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1681.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.750072 (E_RNA) where: Base-Base interactions energy: -1160.795 where: short stacking energy: -476.956 Base-Backbone interact. energy: -2.075 local terms energy: -539.880111 where: bonds (distance) C4'-P energy: -116.048 bonds (distance) P-C4' energy: -106.134 flat angles C4'-P-C4' energy: -120.358 flat angles P-C4'-P energy: -76.345 tors. eta vs tors. theta energy: -120.995 Dist. restrs. and SS energy: 21.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1724.719087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.719087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.736224 (E_RNA) where: Base-Base interactions energy: -1208.481 where: short stacking energy: -487.268 Base-Backbone interact. energy: -2.035 local terms energy: -523.220362 where: bonds (distance) C4'-P energy: -92.423 bonds (distance) P-C4' energy: -111.553 flat angles C4'-P-C4' energy: -110.410 flat angles P-C4'-P energy: -67.767 tors. eta vs tors. theta energy: -141.067 Dist. restrs. and SS energy: 9.017 (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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2358.854723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.854723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.586159 (E_RNA) where: Base-Base interactions energy: -1643.423 where: short stacking energy: -704.600 Base-Backbone interact. energy: -0.912 local terms energy: -724.251067 where: bonds (distance) C4'-P energy: -125.171 bonds (distance) P-C4' energy: -116.289 flat angles C4'-P-C4' energy: -155.162 flat angles P-C4'-P energy: -109.820 tors. eta vs tors. theta energy: -217.810 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2296.633840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.633840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.275989 (E_RNA) where: Base-Base interactions energy: -1588.045 where: short stacking energy: -690.190 Base-Backbone interact. energy: -0.205 local terms energy: -717.026264 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -132.851 flat angles C4'-P-C4' energy: -155.200 flat angles P-C4'-P energy: -94.215 tors. eta vs tors. theta energy: -205.015 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2216.136650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.136650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.727740 (E_RNA) where: Base-Base interactions energy: -1565.264 where: short stacking energy: -679.764 Base-Backbone interact. energy: -1.156 local terms energy: -655.308291 where: bonds (distance) C4'-P energy: -99.664 bonds (distance) P-C4' energy: -125.670 flat angles C4'-P-C4' energy: -138.420 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -210.079 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: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2098.956766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.956766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.345068 (E_RNA) where: Base-Base interactions energy: -1446.285 where: short stacking energy: -635.856 Base-Backbone interact. energy: -0.988 local terms energy: -661.072179 where: bonds (distance) C4'-P energy: -119.038 bonds (distance) P-C4' energy: -119.047 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -85.663 tors. eta vs tors. theta energy: -185.457 Dist. restrs. and SS energy: 9.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2080.501928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.501928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.912564 (E_RNA) where: Base-Base interactions energy: -1437.873 where: short stacking energy: -604.654 Base-Backbone interact. energy: -1.525 local terms energy: -645.514601 where: bonds (distance) C4'-P energy: -104.108 bonds (distance) P-C4' energy: -130.823 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -193.419 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2023.220248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.220248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.115957 (E_RNA) where: Base-Base interactions energy: -1402.865 where: short stacking energy: -607.236 Base-Backbone interact. energy: -1.346 local terms energy: -627.905529 where: bonds (distance) C4'-P energy: -114.515 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -135.196 flat angles P-C4'-P energy: -79.772 tors. eta vs tors. theta energy: -181.095 Dist. restrs. and SS energy: 8.896 (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: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1927.764167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.764167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.883698 (E_RNA) where: Base-Base interactions energy: -1368.686 where: short stacking energy: -575.648 Base-Backbone interact. energy: -2.590 local terms energy: -562.607420 where: bonds (distance) C4'-P energy: -96.293 bonds (distance) P-C4' energy: -105.614 flat angles C4'-P-C4' energy: -126.120 flat angles P-C4'-P energy: -69.572 tors. eta vs tors. theta energy: -165.007 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1784.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.226951 (E_RNA) where: Base-Base interactions energy: -1244.240 where: short stacking energy: -526.168 Base-Backbone interact. energy: 0.377 local terms energy: -555.363723 where: bonds (distance) C4'-P energy: -84.227 bonds (distance) P-C4' energy: -115.072 flat angles C4'-P-C4' energy: -117.541 flat angles P-C4'-P energy: -81.378 tors. eta vs tors. theta energy: -157.146 Dist. restrs. and SS energy: 14.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1741.721511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.010653 (E_RNA) where: Base-Base interactions energy: -1238.999 where: short stacking energy: -507.246 Base-Backbone interact. energy: -2.061 local terms energy: -509.950342 where: bonds (distance) C4'-P energy: -95.377 bonds (distance) P-C4' energy: -94.775 flat angles C4'-P-C4' energy: -97.702 flat angles P-C4'-P energy: -73.441 tors. eta vs tors. theta energy: -148.656 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1631.718964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.718964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.808480 (E_RNA) where: Base-Base interactions energy: -1128.583 where: short stacking energy: -483.339 Base-Backbone interact. energy: 1.884 local terms energy: -525.109291 where: bonds (distance) C4'-P energy: -74.133 bonds (distance) P-C4' energy: -115.548 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -60.855 tors. eta vs tors. theta energy: -142.584 Dist. restrs. and SS energy: 20.090 (S_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: 277 Temperature: 0.900000 Total energy: -2382.840979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.840979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.553986 (E_RNA) where: Base-Base interactions energy: -1669.357 where: short stacking energy: -743.944 Base-Backbone interact. energy: -2.125 local terms energy: -719.071821 where: bonds (distance) C4'-P energy: -109.172 bonds (distance) P-C4' energy: -129.156 flat angles C4'-P-C4' energy: -152.140 flat angles P-C4'-P energy: -104.301 tors. eta vs tors. theta energy: -224.302 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2358.407759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.407759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.430455 (E_RNA) where: Base-Base interactions energy: -1644.201 where: short stacking energy: -744.504 Base-Backbone interact. energy: -1.522 local terms energy: -716.708007 where: bonds (distance) C4'-P energy: -123.793 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -149.510 flat angles P-C4'-P energy: -93.883 tors. eta vs tors. theta energy: -220.023 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2244.164280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.164280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.809019 (E_RNA) where: Base-Base interactions energy: -1577.570 where: short stacking energy: -686.877 Base-Backbone interact. energy: 4.360 local terms energy: -677.599088 where: bonds (distance) C4'-P energy: -120.820 bonds (distance) P-C4' energy: -107.661 flat angles C4'-P-C4' energy: -143.629 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -212.329 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2111.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.721863 (E_RNA) where: Base-Base interactions energy: -1471.152 where: short stacking energy: -632.336 Base-Backbone interact. energy: 3.776 local terms energy: -647.345302 where: bonds (distance) C4'-P energy: -116.407 bonds (distance) P-C4' energy: -114.460 flat angles C4'-P-C4' energy: -136.738 flat angles P-C4'-P energy: -92.368 tors. eta vs tors. theta energy: -187.371 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: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2059.844996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.844996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.770786 (E_RNA) where: Base-Base interactions energy: -1430.723 where: short stacking energy: -592.621 Base-Backbone interact. energy: -0.415 local terms energy: -633.632144 where: bonds (distance) C4'-P energy: -121.035 bonds (distance) P-C4' energy: -118.375 flat angles C4'-P-C4' energy: -141.899 flat angles P-C4'-P energy: -71.856 tors. eta vs tors. theta energy: -180.466 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: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2013.149069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.149069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.986153 (E_RNA) where: Base-Base interactions energy: -1419.426 where: short stacking energy: -630.534 Base-Backbone interact. energy: 2.402 local terms energy: -604.962050 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -113.767 flat angles C4'-P-C4' energy: -121.060 flat angles P-C4'-P energy: -83.350 tors. eta vs tors. theta energy: -180.165 Dist. restrs. and SS energy: 8.837 (S_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: -1927.312898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.312898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.294170 (E_RNA) where: Base-Base interactions energy: -1330.898 where: short stacking energy: -569.136 Base-Backbone interact. energy: -1.247 local terms energy: -600.149402 where: bonds (distance) C4'-P energy: -110.555 bonds (distance) P-C4' energy: -103.963 flat angles C4'-P-C4' energy: -124.972 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -171.832 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: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1821.191633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.191633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.858188 (E_RNA) where: Base-Base interactions energy: -1297.399 where: short stacking energy: -536.036 Base-Backbone interact. energy: -0.434 local terms energy: -532.025560 where: bonds (distance) C4'-P energy: -89.835 bonds (distance) P-C4' energy: -108.616 flat angles C4'-P-C4' energy: -131.208 flat angles P-C4'-P energy: -57.824 tors. eta vs tors. theta energy: -144.543 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1754.702117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.702117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.050143 (E_RNA) where: Base-Base interactions energy: -1219.477 where: short stacking energy: -520.195 Base-Backbone interact. energy: 5.452 local terms energy: -548.025775 where: bonds (distance) C4'-P energy: -112.234 bonds (distance) P-C4' energy: -119.352 flat angles C4'-P-C4' energy: -118.731 flat angles P-C4'-P energy: -65.687 tors. eta vs tors. theta energy: -132.022 Dist. restrs. and SS energy: 7.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1577.125533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.125533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.635502 (E_RNA) where: Base-Base interactions energy: -1083.662 where: short stacking energy: -446.066 Base-Backbone interact. energy: -4.931 local terms energy: -512.042651 where: bonds (distance) C4'-P energy: -105.452 bonds (distance) P-C4' energy: -103.954 flat angles C4'-P-C4' energy: -121.599 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -110.117 Dist. restrs. and SS energy: 23.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2359.800636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.800636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.781538 (E_RNA) where: Base-Base interactions energy: -1634.899 where: short stacking energy: -733.996 Base-Backbone interact. energy: -1.905 local terms energy: -732.977318 where: bonds (distance) C4'-P energy: -123.100 bonds (distance) P-C4' energy: -135.583 flat angles C4'-P-C4' energy: -155.714 flat angles P-C4'-P energy: -98.890 tors. eta vs tors. theta energy: -219.691 Dist. restrs. and SS energy: 9.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2331.861813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.861813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.162885 (E_RNA) where: Base-Base interactions energy: -1638.159 where: short stacking energy: -705.778 Base-Backbone interact. energy: -2.820 local terms energy: -697.183798 where: bonds (distance) C4'-P energy: -113.961 bonds (distance) P-C4' energy: -137.130 flat angles C4'-P-C4' energy: -154.427 flat angles P-C4'-P energy: -90.026 tors. eta vs tors. theta energy: -201.639 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2208.341495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.341495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.981803 (E_RNA) where: Base-Base interactions energy: -1522.990 where: short stacking energy: -679.787 Base-Backbone interact. energy: -0.409 local terms energy: -690.582656 where: bonds (distance) C4'-P energy: -128.856 bonds (distance) P-C4' energy: -113.850 flat angles C4'-P-C4' energy: -142.742 flat angles P-C4'-P energy: -97.002 tors. eta vs tors. theta energy: -208.133 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2218.159788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.159788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.827080 (E_RNA) where: Base-Base interactions energy: -1550.037 where: short stacking energy: -692.273 Base-Backbone interact. energy: -1.570 local terms energy: -675.220797 where: bonds (distance) C4'-P energy: -99.546 bonds (distance) P-C4' energy: -122.060 flat angles C4'-P-C4' energy: -144.515 flat angles P-C4'-P energy: -87.669 tors. eta vs tors. theta energy: -221.431 Dist. restrs. and SS energy: 8.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2064.542672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.542672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.945861 (E_RNA) where: Base-Base interactions energy: -1444.034 where: short stacking energy: -619.798 Base-Backbone interact. energy: -0.105 local terms energy: -627.807112 where: bonds (distance) C4'-P energy: -119.687 bonds (distance) P-C4' energy: -96.990 flat angles C4'-P-C4' energy: -139.445 flat angles P-C4'-P energy: -89.824 tors. eta vs tors. theta energy: -181.861 Dist. restrs. and SS energy: 7.403 (S_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: 278 Temperature: 1.150000 Total energy: -1999.757058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.757058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.669168 (E_RNA) where: Base-Base interactions energy: -1372.534 where: short stacking energy: -594.601 Base-Backbone interact. energy: 4.582 local terms energy: -635.716756 where: bonds (distance) C4'-P energy: -114.519 bonds (distance) P-C4' energy: -123.215 flat angles C4'-P-C4' energy: -130.279 flat angles P-C4'-P energy: -89.886 tors. eta vs tors. theta energy: -177.818 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1928.198241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.198241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.445230 (E_RNA) where: Base-Base interactions energy: -1349.156 where: short stacking energy: -584.113 Base-Backbone interact. energy: -2.337 local terms energy: -584.952089 where: bonds (distance) C4'-P energy: -96.479 bonds (distance) P-C4' energy: -97.289 flat angles C4'-P-C4' energy: -135.079 flat angles P-C4'-P energy: -89.769 tors. eta vs tors. theta energy: -166.336 Dist. restrs. and SS energy: 8.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1823.481702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.481702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.970403 (E_RNA) where: Base-Base interactions energy: -1270.967 where: short stacking energy: -530.279 Base-Backbone interact. energy: 12.051 local terms energy: -573.054492 where: bonds (distance) C4'-P energy: -103.959 bonds (distance) P-C4' energy: -122.406 flat angles C4'-P-C4' energy: -130.508 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -139.521 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: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1769.803670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.803670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.297969 (E_RNA) where: Base-Base interactions energy: -1230.800 where: short stacking energy: -513.456 Base-Backbone interact. energy: -0.567 local terms energy: -546.930450 where: bonds (distance) C4'-P energy: -99.536 bonds (distance) P-C4' energy: -95.039 flat angles C4'-P-C4' energy: -121.332 flat angles P-C4'-P energy: -78.386 tors. eta vs tors. theta energy: -152.638 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: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1615.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.223171 (E_RNA) where: Base-Base interactions energy: -1124.595 where: short stacking energy: -471.032 Base-Backbone interact. energy: 1.378 local terms energy: -507.005213 where: bonds (distance) C4'-P energy: -101.333 bonds (distance) P-C4' energy: -108.371 flat angles C4'-P-C4' energy: -108.209 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -136.055 Dist. restrs. and SS energy: 14.666 (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: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2373.066534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.066534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.876196 (E_RNA) where: Base-Base interactions energy: -1643.180 where: short stacking energy: -718.850 Base-Backbone interact. energy: -2.337 local terms energy: -737.359832 where: bonds (distance) C4'-P energy: -134.738 bonds (distance) P-C4' energy: -134.961 flat angles C4'-P-C4' energy: -147.211 flat angles P-C4'-P energy: -93.980 tors. eta vs tors. theta energy: -226.470 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2232.164063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.164063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.284611 (E_RNA) where: Base-Base interactions energy: -1552.096 where: short stacking energy: -704.340 Base-Backbone interact. energy: -2.338 local terms energy: -685.850665 where: bonds (distance) C4'-P energy: -121.128 bonds (distance) P-C4' energy: -116.714 flat angles C4'-P-C4' energy: -145.100 flat angles P-C4'-P energy: -88.903 tors. eta vs tors. theta energy: -214.005 Dist. restrs. and SS energy: 8.121 (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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2291.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.013828 (E_RNA) where: Base-Base interactions energy: -1600.701 where: short stacking energy: -671.427 Base-Backbone interact. energy: -4.020 local terms energy: -689.293381 where: bonds (distance) C4'-P energy: -120.356 bonds (distance) P-C4' energy: -127.728 flat angles C4'-P-C4' energy: -144.311 flat angles P-C4'-P energy: -92.901 tors. eta vs tors. theta energy: -203.998 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2159.268885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.268885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.789720 (E_RNA) where: Base-Base interactions energy: -1487.576 where: short stacking energy: -643.149 Base-Backbone interact. energy: -2.287 local terms energy: -680.926369 where: bonds (distance) C4'-P energy: -128.079 bonds (distance) P-C4' energy: -133.827 flat angles C4'-P-C4' energy: -137.751 flat angles P-C4'-P energy: -86.309 tors. eta vs tors. theta energy: -194.961 Dist. restrs. and SS energy: 11.521 (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: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2058.883105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.883105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.257177 (E_RNA) where: Base-Base interactions energy: -1422.211 where: short stacking energy: -623.628 Base-Backbone interact. energy: -2.865 local terms energy: -641.180967 where: bonds (distance) C4'-P energy: -114.828 bonds (distance) P-C4' energy: -119.789 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -89.104 tors. eta vs tors. theta energy: -182.769 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1971.056943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.056943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.735510 (E_RNA) where: Base-Base interactions energy: -1359.648 where: short stacking energy: -589.462 Base-Backbone interact. energy: 3.511 local terms energy: -619.598405 where: bonds (distance) C4'-P energy: -103.547 bonds (distance) P-C4' energy: -119.631 flat angles C4'-P-C4' energy: -137.821 flat angles P-C4'-P energy: -80.729 tors. eta vs tors. theta energy: -177.871 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1898.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.879531 (E_RNA) where: Base-Base interactions energy: -1311.751 where: short stacking energy: -531.735 Base-Backbone interact. energy: -0.021 local terms energy: -594.107362 where: bonds (distance) C4'-P energy: -100.237 bonds (distance) P-C4' energy: -119.581 flat angles C4'-P-C4' energy: -130.920 flat angles P-C4'-P energy: -93.121 tors. eta vs tors. theta energy: -150.248 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: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1811.304666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.304666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.517674 (E_RNA) where: Base-Base interactions energy: -1267.474 where: short stacking energy: -514.971 Base-Backbone interact. energy: 0.018 local terms energy: -551.061962 where: bonds (distance) C4'-P energy: -111.824 bonds (distance) P-C4' energy: -107.352 flat angles C4'-P-C4' energy: -110.592 flat angles P-C4'-P energy: -82.243 tors. eta vs tors. theta energy: -139.051 Dist. restrs. and SS energy: 7.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1722.620463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.620463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.653845 (E_RNA) where: Base-Base interactions energy: -1217.980 where: short stacking energy: -503.365 Base-Backbone interact. energy: -1.258 local terms energy: -511.415648 where: bonds (distance) C4'-P energy: -113.239 bonds (distance) P-C4' energy: -93.728 flat angles C4'-P-C4' energy: -100.541 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -125.869 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1599.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.421417 (E_RNA) where: Base-Base interactions energy: -1133.669 where: short stacking energy: -450.821 Base-Backbone interact. energy: 1.024 local terms energy: -496.775706 where: bonds (distance) C4'-P energy: -105.371 bonds (distance) P-C4' energy: -86.055 flat angles C4'-P-C4' energy: -115.165 flat angles P-C4'-P energy: -69.446 tors. eta vs tors. theta energy: -120.739 Dist. restrs. and SS energy: 30.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2380.691524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.691524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.367303 (E_RNA) where: Base-Base interactions energy: -1660.936 where: short stacking energy: -744.491 Base-Backbone interact. energy: -1.420 local terms energy: -727.011114 where: bonds (distance) C4'-P energy: -133.469 bonds (distance) P-C4' energy: -120.291 flat angles C4'-P-C4' energy: -148.942 flat angles P-C4'-P energy: -97.511 tors. eta vs tors. theta energy: -226.797 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2260.021744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.021744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.909012 (E_RNA) where: Base-Base interactions energy: -1538.204 where: short stacking energy: -690.232 Base-Backbone interact. energy: -1.763 local terms energy: -725.942135 where: bonds (distance) C4'-P energy: -120.914 bonds (distance) P-C4' energy: -139.670 flat angles C4'-P-C4' energy: -155.877 flat angles P-C4'-P energy: -103.561 tors. eta vs tors. theta energy: -205.921 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2279.730326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.730326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.543972 (E_RNA) where: Base-Base interactions energy: -1617.085 where: short stacking energy: -693.555 Base-Backbone interact. energy: -0.685 local terms energy: -670.774536 where: bonds (distance) C4'-P energy: -136.373 bonds (distance) P-C4' energy: -98.948 flat angles C4'-P-C4' energy: -146.571 flat angles P-C4'-P energy: -78.830 tors. eta vs tors. theta energy: -210.052 Dist. restrs. and SS energy: 8.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2144.857570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.857570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.072811 (E_RNA) where: Base-Base interactions energy: -1506.019 where: short stacking energy: -671.393 Base-Backbone interact. energy: -1.475 local terms energy: -650.578261 where: bonds (distance) C4'-P energy: -116.726 bonds (distance) P-C4' energy: -112.624 flat angles C4'-P-C4' energy: -137.401 flat angles P-C4'-P energy: -83.048 tors. eta vs tors. theta energy: -200.779 Dist. restrs. and SS energy: 13.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2103.918552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.918552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.113745 (E_RNA) where: Base-Base interactions energy: -1488.013 where: short stacking energy: -641.236 Base-Backbone interact. energy: 2.539 local terms energy: -627.639929 where: bonds (distance) C4'-P energy: -120.768 bonds (distance) P-C4' energy: -102.582 flat angles C4'-P-C4' energy: -137.842 flat angles P-C4'-P energy: -81.252 tors. eta vs tors. theta energy: -185.196 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: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1989.189233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.189233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.842439 (E_RNA) where: Base-Base interactions energy: -1365.200 where: short stacking energy: -583.204 Base-Backbone interact. energy: -2.365 local terms energy: -628.277051 where: bonds (distance) C4'-P energy: -116.591 bonds (distance) P-C4' energy: -118.657 flat angles C4'-P-C4' energy: -145.019 flat angles P-C4'-P energy: -73.470 tors. eta vs tors. theta energy: -174.540 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1937.905580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.905580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.827656 (E_RNA) where: Base-Base interactions energy: -1335.394 where: short stacking energy: -568.768 Base-Backbone interact. energy: 1.979 local terms energy: -613.412486 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -115.411 flat angles C4'-P-C4' energy: -130.003 flat angles P-C4'-P energy: -81.341 tors. eta vs tors. theta energy: -170.217 Dist. restrs. and SS energy: 8.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1764.493296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.493296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.900310 (E_RNA) where: Base-Base interactions energy: -1253.982 where: short stacking energy: -522.406 Base-Backbone interact. energy: -1.482 local terms energy: -523.436253 where: bonds (distance) C4'-P energy: -94.490 bonds (distance) P-C4' energy: -100.795 flat angles C4'-P-C4' energy: -115.154 flat angles P-C4'-P energy: -68.289 tors. eta vs tors. theta energy: -144.708 Dist. restrs. and SS energy: 14.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1770.658261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.658261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.949284 (E_RNA) where: Base-Base interactions energy: -1270.783 where: short stacking energy: -527.395 Base-Backbone interact. energy: -2.320 local terms energy: -508.846619 where: bonds (distance) C4'-P energy: -97.294 bonds (distance) P-C4' energy: -102.145 flat angles C4'-P-C4' energy: -103.877 flat angles P-C4'-P energy: -63.059 tors. eta vs tors. theta energy: -142.473 Dist. restrs. and SS energy: 11.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1584.658332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.658332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.175014 (E_RNA) where: Base-Base interactions energy: -1127.582 where: short stacking energy: -450.505 Base-Backbone interact. energy: 2.180 local terms energy: -477.773731 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -89.306 flat angles C4'-P-C4' energy: -98.624 flat angles P-C4'-P energy: -60.298 tors. eta vs tors. theta energy: -119.763 Dist. restrs. and SS energy: 18.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2348.910106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.910106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.369648 (E_RNA) where: Base-Base interactions energy: -1633.733 where: short stacking energy: -717.952 Base-Backbone interact. energy: -0.519 local terms energy: -725.118065 where: bonds (distance) C4'-P energy: -125.435 bonds (distance) P-C4' energy: -128.627 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -110.393 tors. eta vs tors. theta energy: -217.619 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2347.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.712102 (E_RNA) where: Base-Base interactions energy: -1627.322 where: short stacking energy: -713.427 Base-Backbone interact. energy: 0.223 local terms energy: -728.613777 where: bonds (distance) C4'-P energy: -130.322 bonds (distance) P-C4' energy: -132.361 flat angles C4'-P-C4' energy: -151.114 flat angles P-C4'-P energy: -101.945 tors. eta vs tors. theta energy: -212.870 Dist. restrs. and SS energy: 8.136 (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: 5 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2211.865321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.865321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.456646 (E_RNA) where: Base-Base interactions energy: -1531.588 where: short stacking energy: -682.289 Base-Backbone interact. energy: -2.717 local terms energy: -683.152117 where: bonds (distance) C4'-P energy: -123.196 bonds (distance) P-C4' energy: -122.978 flat angles C4'-P-C4' energy: -144.175 flat angles P-C4'-P energy: -89.801 tors. eta vs tors. theta energy: -203.001 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2154.916067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.916067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.344505 (E_RNA) where: Base-Base interactions energy: -1503.496 where: short stacking energy: -649.586 Base-Backbone interact. energy: -1.788 local terms energy: -657.060617 where: bonds (distance) C4'-P energy: -123.714 bonds (distance) P-C4' energy: -126.456 flat angles C4'-P-C4' energy: -142.176 flat angles P-C4'-P energy: -80.393 tors. eta vs tors. theta energy: -184.323 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2069.964168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.964168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.715744 (E_RNA) where: Base-Base interactions energy: -1436.704 where: short stacking energy: -621.896 Base-Backbone interact. energy: -0.279 local terms energy: -641.732576 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -114.577 flat angles C4'-P-C4' energy: -140.362 flat angles P-C4'-P energy: -85.485 tors. eta vs tors. theta energy: -187.713 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2012.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.242758 (E_RNA) where: Base-Base interactions energy: -1383.852 where: short stacking energy: -593.676 Base-Backbone interact. energy: 2.279 local terms energy: -634.670127 where: bonds (distance) C4'-P energy: -97.820 bonds (distance) P-C4' energy: -122.099 flat angles C4'-P-C4' energy: -142.550 flat angles P-C4'-P energy: -93.830 tors. eta vs tors. theta energy: -178.372 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1871.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.095152 (E_RNA) where: Base-Base interactions energy: -1320.062 where: short stacking energy: -540.947 Base-Backbone interact. energy: 3.589 local terms energy: -564.622476 where: bonds (distance) C4'-P energy: -117.598 bonds (distance) P-C4' energy: -93.746 flat angles C4'-P-C4' energy: -129.753 flat angles P-C4'-P energy: -64.957 tors. eta vs tors. theta energy: -158.568 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: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1834.292038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.292038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.177153 (E_RNA) where: Base-Base interactions energy: -1310.309 where: short stacking energy: -555.032 Base-Backbone interact. energy: -0.881 local terms energy: -534.987102 where: bonds (distance) C4'-P energy: -96.201 bonds (distance) P-C4' energy: -99.485 flat angles C4'-P-C4' energy: -114.777 flat angles P-C4'-P energy: -68.580 tors. eta vs tors. theta energy: -155.943 Dist. restrs. and SS energy: 11.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1784.093825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.093825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.544829 (E_RNA) where: Base-Base interactions energy: -1243.197 where: short stacking energy: -531.371 Base-Backbone interact. energy: 0.808 local terms energy: -547.155343 where: bonds (distance) C4'-P energy: -83.198 bonds (distance) P-C4' energy: -99.515 flat angles C4'-P-C4' energy: -130.816 flat angles P-C4'-P energy: -82.446 tors. eta vs tors. theta energy: -151.181 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1572.983571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.983571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.381303 (E_RNA) where: Base-Base interactions energy: -1109.509 where: short stacking energy: -439.447 Base-Backbone interact. energy: -2.304 local terms energy: -471.568643 where: bonds (distance) C4'-P energy: -102.397 bonds (distance) P-C4' energy: -86.363 flat angles C4'-P-C4' energy: -114.011 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -114.587 Dist. restrs. and SS energy: 10.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2352.816988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.816988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.129454 (E_RNA) where: Base-Base interactions energy: -1636.785 where: short stacking energy: -715.920 Base-Backbone interact. energy: -5.011 local terms energy: -718.334069 where: bonds (distance) C4'-P energy: -124.387 bonds (distance) P-C4' energy: -133.244 flat angles C4'-P-C4' energy: -149.747 flat angles P-C4'-P energy: -92.510 tors. eta vs tors. theta energy: -218.446 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2303.833113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.833113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.004754 (E_RNA) where: Base-Base interactions energy: -1593.293 where: short stacking energy: -707.177 Base-Backbone interact. energy: -1.748 local terms energy: -716.964569 where: bonds (distance) C4'-P energy: -120.096 bonds (distance) P-C4' energy: -125.145 flat angles C4'-P-C4' energy: -155.916 flat angles P-C4'-P energy: -98.290 tors. eta vs tors. theta energy: -217.518 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: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2206.336567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.336567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.679387 (E_RNA) where: Base-Base interactions energy: -1534.805 where: short stacking energy: -675.292 Base-Backbone interact. energy: -0.553 local terms energy: -679.321457 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -115.447 flat angles C4'-P-C4' energy: -141.581 flat angles P-C4'-P energy: -94.322 tors. eta vs tors. theta energy: -205.569 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2179.786667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.786667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.286553 (E_RNA) where: Base-Base interactions energy: -1538.788 where: short stacking energy: -680.691 Base-Backbone interact. energy: 0.165 local terms energy: -652.662690 where: bonds (distance) C4'-P energy: -115.730 bonds (distance) P-C4' energy: -108.974 flat angles C4'-P-C4' energy: -140.397 flat angles P-C4'-P energy: -89.185 tors. eta vs tors. theta energy: -198.375 Dist. restrs. and SS energy: 11.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2048.167373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.167373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.238629 (E_RNA) where: Base-Base interactions energy: -1430.758 where: short stacking energy: -609.511 Base-Backbone interact. energy: 0.398 local terms energy: -622.879062 where: bonds (distance) C4'-P energy: -108.120 bonds (distance) P-C4' energy: -119.840 flat angles C4'-P-C4' energy: -134.439 flat angles P-C4'-P energy: -79.384 tors. eta vs tors. theta energy: -181.095 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2008.362667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.362667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.046079 (E_RNA) where: Base-Base interactions energy: -1408.449 where: short stacking energy: -622.934 Base-Backbone interact. energy: -0.605 local terms energy: -609.992050 where: bonds (distance) C4'-P energy: -113.932 bonds (distance) P-C4' energy: -106.475 flat angles C4'-P-C4' energy: -139.440 flat angles P-C4'-P energy: -77.084 tors. eta vs tors. theta energy: -173.061 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1907.114720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.114720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.701177 (E_RNA) where: Base-Base interactions energy: -1341.882 where: short stacking energy: -587.976 Base-Backbone interact. energy: -0.564 local terms energy: -575.255038 where: bonds (distance) C4'-P energy: -99.568 bonds (distance) P-C4' energy: -108.565 flat angles C4'-P-C4' energy: -129.104 flat angles P-C4'-P energy: -71.004 tors. eta vs tors. theta energy: -167.014 Dist. restrs. and SS energy: 10.586 (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: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1824.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.754442 (E_RNA) where: Base-Base interactions energy: -1285.150 where: short stacking energy: -546.620 Base-Backbone interact. energy: 0.554 local terms energy: -550.158510 where: bonds (distance) C4'-P energy: -99.451 bonds (distance) P-C4' energy: -108.027 flat angles C4'-P-C4' energy: -119.731 flat angles P-C4'-P energy: -78.609 tors. eta vs tors. theta energy: -144.340 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1744.045395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.045395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.805325 (E_RNA) where: Base-Base interactions energy: -1227.251 where: short stacking energy: -512.183 Base-Backbone interact. energy: 0.769 local terms energy: -528.323753 where: bonds (distance) C4'-P energy: -95.383 bonds (distance) P-C4' energy: -97.607 flat angles C4'-P-C4' energy: -127.138 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -146.785 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1549.589846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.589846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.297079 (E_RNA) where: Base-Base interactions energy: -1109.525 where: short stacking energy: -464.951 Base-Backbone interact. energy: -1.611 local terms energy: -452.160831 where: bonds (distance) C4'-P energy: -86.730 bonds (distance) P-C4' energy: -101.552 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -43.836 tors. eta vs tors. theta energy: -120.740 Dist. restrs. and SS energy: 13.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2369.855328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.855328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.792645 (E_RNA) where: Base-Base interactions energy: -1658.269 where: short stacking energy: -698.288 Base-Backbone interact. energy: -0.787 local terms energy: -715.736685 where: bonds (distance) C4'-P energy: -128.636 bonds (distance) P-C4' energy: -134.068 flat angles C4'-P-C4' energy: -141.116 flat angles P-C4'-P energy: -96.736 tors. eta vs tors. theta energy: -215.180 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2317.350363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.350363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.253319 (E_RNA) where: Base-Base interactions energy: -1610.379 where: short stacking energy: -715.567 Base-Backbone interact. energy: 1.005 local terms energy: -718.879372 where: bonds (distance) C4'-P energy: -116.642 bonds (distance) P-C4' energy: -114.541 flat angles C4'-P-C4' energy: -151.005 flat angles P-C4'-P energy: -112.114 tors. eta vs tors. theta energy: -224.577 Dist. restrs. and SS energy: 10.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2201.166840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.166840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.437989 (E_RNA) where: Base-Base interactions energy: -1518.943 where: short stacking energy: -672.959 Base-Backbone interact. energy: -1.926 local terms energy: -688.569116 where: bonds (distance) C4'-P energy: -115.927 bonds (distance) P-C4' energy: -131.152 flat angles C4'-P-C4' energy: -138.421 flat angles P-C4'-P energy: -103.713 tors. eta vs tors. theta energy: -199.356 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2185.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.610875 (E_RNA) where: Base-Base interactions energy: -1532.811 where: short stacking energy: -660.398 Base-Backbone interact. energy: -2.339 local terms energy: -666.460183 where: bonds (distance) C4'-P energy: -115.857 bonds (distance) P-C4' energy: -125.563 flat angles C4'-P-C4' energy: -149.050 flat angles P-C4'-P energy: -77.937 tors. eta vs tors. theta energy: -198.053 Dist. restrs. and SS energy: 16.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2020.422727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.422727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.056612 (E_RNA) where: Base-Base interactions energy: -1384.863 where: short stacking energy: -592.502 Base-Backbone interact. energy: -0.672 local terms energy: -642.521331 where: bonds (distance) C4'-P energy: -116.030 bonds (distance) P-C4' energy: -131.621 flat angles C4'-P-C4' energy: -132.307 flat angles P-C4'-P energy: -90.126 tors. eta vs tors. theta energy: -172.437 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2037.004502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.004502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.207617 (E_RNA) where: Base-Base interactions energy: -1393.578 where: short stacking energy: -600.363 Base-Backbone interact. energy: -0.564 local terms energy: -654.065791 where: bonds (distance) C4'-P energy: -109.048 bonds (distance) P-C4' energy: -125.886 flat angles C4'-P-C4' energy: -147.638 flat angles P-C4'-P energy: -96.322 tors. eta vs tors. theta energy: -175.171 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1871.662260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.662260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.281958 (E_RNA) where: Base-Base interactions energy: -1297.445 where: short stacking energy: -549.630 Base-Backbone interact. energy: -1.006 local terms energy: -578.830662 where: bonds (distance) C4'-P energy: -104.701 bonds (distance) P-C4' energy: -108.055 flat angles C4'-P-C4' energy: -128.248 flat angles P-C4'-P energy: -85.598 tors. eta vs tors. theta energy: -152.230 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1797.708628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.708628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.586029 (E_RNA) where: Base-Base interactions energy: -1251.480 where: short stacking energy: -523.053 Base-Backbone interact. energy: -1.751 local terms energy: -556.354638 where: bonds (distance) C4'-P energy: -95.550 bonds (distance) P-C4' energy: -103.792 flat angles C4'-P-C4' energy: -117.915 flat angles P-C4'-P energy: -91.964 tors. eta vs tors. theta energy: -147.134 Dist. restrs. and SS energy: 11.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1731.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.669754 (E_RNA) where: Base-Base interactions energy: -1227.692 where: short stacking energy: -512.334 Base-Backbone interact. energy: -1.380 local terms energy: -518.598149 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -99.789 flat angles C4'-P-C4' energy: -116.552 flat angles P-C4'-P energy: -64.880 tors. eta vs tors. theta energy: -137.770 Dist. restrs. and SS energy: 16.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1587.933775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.933775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.981217 (E_RNA) where: Base-Base interactions energy: -1114.663 where: short stacking energy: -450.852 Base-Backbone interact. energy: 0.264 local terms energy: -489.581743 where: bonds (distance) C4'-P energy: -80.011 bonds (distance) P-C4' energy: -106.486 flat angles C4'-P-C4' energy: -108.134 flat angles P-C4'-P energy: -72.918 tors. eta vs tors. theta energy: -122.033 Dist. restrs. and SS energy: 16.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2390.093680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.093680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.552914 (E_RNA) where: Base-Base interactions energy: -1669.115 where: short stacking energy: -717.045 Base-Backbone interact. energy: -2.868 local terms energy: -725.569624 where: bonds (distance) C4'-P energy: -128.798 bonds (distance) P-C4' energy: -128.312 flat angles C4'-P-C4' energy: -149.749 flat angles P-C4'-P energy: -105.001 tors. eta vs tors. theta energy: -213.709 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2329.034606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.034606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.583664 (E_RNA) where: Base-Base interactions energy: -1594.629 where: short stacking energy: -711.016 Base-Backbone interact. energy: 2.017 local terms energy: -745.971803 where: bonds (distance) C4'-P energy: -137.850 bonds (distance) P-C4' energy: -130.574 flat angles C4'-P-C4' energy: -147.611 flat angles P-C4'-P energy: -105.053 tors. eta vs tors. theta energy: -224.883 Dist. restrs. and SS energy: 9.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2242.102318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.102318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.820040 (E_RNA) where: Base-Base interactions energy: -1570.642 where: short stacking energy: -697.503 Base-Backbone interact. energy: -2.717 local terms energy: -677.460828 where: bonds (distance) C4'-P energy: -101.465 bonds (distance) P-C4' energy: -126.813 flat angles C4'-P-C4' energy: -154.167 flat angles P-C4'-P energy: -87.264 tors. eta vs tors. theta energy: -207.751 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: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2159.450384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.450384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.450662 (E_RNA) where: Base-Base interactions energy: -1515.396 where: short stacking energy: -649.817 Base-Backbone interact. energy: -2.139 local terms energy: -651.915767 where: bonds (distance) C4'-P energy: -95.093 bonds (distance) P-C4' energy: -111.457 flat angles C4'-P-C4' energy: -151.538 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -201.958 Dist. restrs. and SS energy: 10.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2051.379208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.379208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.471314 (E_RNA) where: Base-Base interactions energy: -1415.551 where: short stacking energy: -621.016 Base-Backbone interact. energy: -2.521 local terms energy: -637.400194 where: bonds (distance) C4'-P energy: -126.468 bonds (distance) P-C4' energy: -119.594 flat angles C4'-P-C4' energy: -135.041 flat angles P-C4'-P energy: -72.128 tors. eta vs tors. theta energy: -184.169 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2008.804660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.804660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.261114 (E_RNA) where: Base-Base interactions energy: -1408.335 where: short stacking energy: -612.791 Base-Backbone interact. energy: -1.595 local terms energy: -615.331612 where: bonds (distance) C4'-P energy: -104.667 bonds (distance) P-C4' energy: -107.186 flat angles C4'-P-C4' energy: -145.479 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -174.308 Dist. restrs. and SS energy: 16.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1903.208454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.208454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.886628 (E_RNA) where: Base-Base interactions energy: -1309.943 where: short stacking energy: -548.007 Base-Backbone interact. energy: -1.678 local terms energy: -598.264995 where: bonds (distance) C4'-P energy: -113.678 bonds (distance) P-C4' energy: -123.803 flat angles C4'-P-C4' energy: -121.763 flat angles P-C4'-P energy: -91.523 tors. eta vs tors. theta energy: -147.499 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1816.754552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.754552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.662180 (E_RNA) where: Base-Base interactions energy: -1264.992 where: short stacking energy: -523.144 Base-Backbone interact. energy: 2.736 local terms energy: -566.406676 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -113.128 flat angles C4'-P-C4' energy: -115.774 flat angles P-C4'-P energy: -83.185 tors. eta vs tors. theta energy: -159.428 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1762.642556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.642556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.740529 (E_RNA) where: Base-Base interactions energy: -1220.013 where: short stacking energy: -528.968 Base-Backbone interact. energy: 1.558 local terms energy: -556.285505 where: bonds (distance) C4'-P energy: -101.508 bonds (distance) P-C4' energy: -109.978 flat angles C4'-P-C4' energy: -125.753 flat angles P-C4'-P energy: -87.037 tors. eta vs tors. theta energy: -132.009 Dist. restrs. and SS energy: 12.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1638.015888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.015888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.750122 (E_RNA) where: Base-Base interactions energy: -1180.852 where: short stacking energy: -480.486 Base-Backbone interact. energy: -1.422 local terms energy: -468.476441 where: bonds (distance) C4'-P energy: -89.351 bonds (distance) P-C4' energy: -90.870 flat angles C4'-P-C4' energy: -125.643 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -110.503 Dist. restrs. and SS energy: 12.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2370.954300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.954300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.862453 (E_RNA) where: Base-Base interactions energy: -1669.140 where: short stacking energy: -714.966 Base-Backbone interact. energy: -1.395 local terms energy: -706.326806 where: bonds (distance) C4'-P energy: -125.799 bonds (distance) P-C4' energy: -120.678 flat angles C4'-P-C4' energy: -139.944 flat angles P-C4'-P energy: -107.340 tors. eta vs tors. theta energy: -212.566 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: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2324.431572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.431572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.062857 (E_RNA) where: Base-Base interactions energy: -1601.684 where: short stacking energy: -703.440 Base-Backbone interact. energy: -2.360 local terms energy: -731.019259 where: bonds (distance) C4'-P energy: -133.262 bonds (distance) P-C4' energy: -126.073 flat angles C4'-P-C4' energy: -152.637 flat angles P-C4'-P energy: -94.700 tors. eta vs tors. theta energy: -224.347 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2169.527404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.527404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.035788 (E_RNA) where: Base-Base interactions energy: -1505.918 where: short stacking energy: -676.123 Base-Backbone interact. energy: -4.077 local terms energy: -667.040346 where: bonds (distance) C4'-P energy: -124.944 bonds (distance) P-C4' energy: -110.316 flat angles C4'-P-C4' energy: -140.060 flat angles P-C4'-P energy: -98.524 tors. eta vs tors. theta energy: -193.196 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2148.210867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.210867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.923467 (E_RNA) where: Base-Base interactions energy: -1475.866 where: short stacking energy: -634.814 Base-Backbone interact. energy: -2.416 local terms energy: -674.641770 where: bonds (distance) C4'-P energy: -115.281 bonds (distance) P-C4' energy: -126.770 flat angles C4'-P-C4' energy: -138.000 flat angles P-C4'-P energy: -91.953 tors. eta vs tors. theta energy: -202.638 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2072.727977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.727977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.523173 (E_RNA) where: Base-Base interactions energy: -1442.587 where: short stacking energy: -623.537 Base-Backbone interact. energy: -2.362 local terms energy: -633.574013 where: bonds (distance) C4'-P energy: -116.112 bonds (distance) P-C4' energy: -112.844 flat angles C4'-P-C4' energy: -142.440 flat angles P-C4'-P energy: -83.759 tors. eta vs tors. theta energy: -178.419 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: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1997.992211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.992211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.838465 (E_RNA) where: Base-Base interactions energy: -1377.318 where: short stacking energy: -592.400 Base-Backbone interact. energy: -2.431 local terms energy: -627.088826 where: bonds (distance) C4'-P energy: -110.349 bonds (distance) P-C4' energy: -128.293 flat angles C4'-P-C4' energy: -138.444 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -176.357 Dist. restrs. and SS energy: 8.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1928.924604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.924604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.264405 (E_RNA) where: Base-Base interactions energy: -1329.295 where: short stacking energy: -552.148 Base-Backbone interact. energy: 4.468 local terms energy: -609.437171 where: bonds (distance) C4'-P energy: -115.626 bonds (distance) P-C4' energy: -125.083 flat angles C4'-P-C4' energy: -121.810 flat angles P-C4'-P energy: -80.898 tors. eta vs tors. theta energy: -166.020 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: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1840.589830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.589830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.525178 (E_RNA) where: Base-Base interactions energy: -1294.284 where: short stacking energy: -556.280 Base-Backbone interact. energy: 0.490 local terms energy: -556.730605 where: bonds (distance) C4'-P energy: -114.096 bonds (distance) P-C4' energy: -103.838 flat angles C4'-P-C4' energy: -113.196 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -159.646 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1763.489336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.489336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.094618 (E_RNA) where: Base-Base interactions energy: -1224.827 where: short stacking energy: -510.073 Base-Backbone interact. energy: -0.807 local terms energy: -546.460438 where: bonds (distance) C4'-P energy: -96.392 bonds (distance) P-C4' energy: -99.558 flat angles C4'-P-C4' energy: -119.804 flat angles P-C4'-P energy: -77.742 tors. eta vs tors. theta energy: -152.964 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: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1552.776223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.776223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.647580 (E_RNA) where: Base-Base interactions energy: -1052.051 where: short stacking energy: -417.361 Base-Backbone interact. energy: -1.292 local terms energy: -513.305118 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -111.599 flat angles C4'-P-C4' energy: -109.453 flat angles P-C4'-P energy: -77.566 tors. eta vs tors. theta energy: -105.723 Dist. restrs. and SS energy: 13.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2363.516788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.516788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.389030 (E_RNA) where: Base-Base interactions energy: -1657.823 where: short stacking energy: -687.548 Base-Backbone interact. energy: -2.689 local terms energy: -710.877571 where: bonds (distance) C4'-P energy: -117.717 bonds (distance) P-C4' energy: -131.238 flat angles C4'-P-C4' energy: -150.740 flat angles P-C4'-P energy: -99.800 tors. eta vs tors. theta energy: -211.381 Dist. restrs. and SS energy: 7.872 (S_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: 286 Temperature: 0.950000 Total energy: -2340.396836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.396836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.426864 (E_RNA) where: Base-Base interactions energy: -1625.205 where: short stacking energy: -720.473 Base-Backbone interact. energy: -1.599 local terms energy: -723.622392 where: bonds (distance) C4'-P energy: -128.531 bonds (distance) P-C4' energy: -117.621 flat angles C4'-P-C4' energy: -156.632 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -220.235 Dist. restrs. and SS energy: 10.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2194.394190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.394190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.303511 (E_RNA) where: Base-Base interactions energy: -1506.381 where: short stacking energy: -667.126 Base-Backbone interact. energy: -1.047 local terms energy: -692.876204 where: bonds (distance) C4'-P energy: -139.144 bonds (distance) P-C4' energy: -125.915 flat angles C4'-P-C4' energy: -140.752 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -192.244 Dist. restrs. and SS energy: 5.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2155.553108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.553108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.051136 (E_RNA) where: Base-Base interactions energy: -1496.161 where: short stacking energy: -640.981 Base-Backbone interact. energy: -0.397 local terms energy: -668.493269 where: bonds (distance) C4'-P energy: -97.743 bonds (distance) P-C4' energy: -126.095 flat angles C4'-P-C4' energy: -145.315 flat angles P-C4'-P energy: -97.371 tors. eta vs tors. theta energy: -201.969 Dist. restrs. and SS energy: 9.498 (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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2070.746865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.746865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.600937 (E_RNA) where: Base-Base interactions energy: -1444.506 where: short stacking energy: -640.598 Base-Backbone interact. energy: -1.111 local terms energy: -633.983349 where: bonds (distance) C4'-P energy: -105.015 bonds (distance) P-C4' energy: -113.755 flat angles C4'-P-C4' energy: -145.319 flat angles P-C4'-P energy: -76.317 tors. eta vs tors. theta energy: -193.578 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1958.137143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.137143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.827016 (E_RNA) where: Base-Base interactions energy: -1375.471 where: short stacking energy: -592.950 Base-Backbone interact. energy: -0.166 local terms energy: -590.190621 where: bonds (distance) C4'-P energy: -80.823 bonds (distance) P-C4' energy: -109.126 flat angles C4'-P-C4' energy: -138.194 flat angles P-C4'-P energy: -79.987 tors. eta vs tors. theta energy: -182.060 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1943.142655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.142655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.501352 (E_RNA) where: Base-Base interactions energy: -1351.378 where: short stacking energy: -588.645 Base-Backbone interact. energy: 3.023 local terms energy: -605.146018 where: bonds (distance) C4'-P energy: -117.215 bonds (distance) P-C4' energy: -124.902 flat angles C4'-P-C4' energy: -122.830 flat angles P-C4'-P energy: -73.246 tors. eta vs tors. theta energy: -166.953 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1817.007117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.007117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.878202 (E_RNA) where: Base-Base interactions energy: -1272.645 where: short stacking energy: -537.596 Base-Backbone interact. energy: -2.729 local terms energy: -555.504170 where: bonds (distance) C4'-P energy: -106.544 bonds (distance) P-C4' energy: -92.745 flat angles C4'-P-C4' energy: -120.302 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -159.660 Dist. restrs. and SS energy: 13.871 (S_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: 286 Temperature: 1.300000 Total energy: -1782.695728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.695728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.680091 (E_RNA) where: Base-Base interactions energy: -1257.757 where: short stacking energy: -520.041 Base-Backbone interact. energy: -1.556 local terms energy: -533.366580 where: bonds (distance) C4'-P energy: -100.173 bonds (distance) P-C4' energy: -100.574 flat angles C4'-P-C4' energy: -118.874 flat angles P-C4'-P energy: -72.442 tors. eta vs tors. theta energy: -141.303 Dist. restrs. and SS energy: 9.984 (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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1534.165134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.165134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.439231 (E_RNA) where: Base-Base interactions energy: -1084.792 where: short stacking energy: -440.470 Base-Backbone interact. energy: 0.511 local terms energy: -465.158210 where: bonds (distance) C4'-P energy: -80.740 bonds (distance) P-C4' energy: -97.025 flat angles C4'-P-C4' energy: -109.272 flat angles P-C4'-P energy: -75.906 tors. eta vs tors. theta energy: -102.216 Dist. restrs. and SS energy: 15.274 (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: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2380.673952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.673952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.349896 (E_RNA) where: Base-Base interactions energy: -1647.157 where: short stacking energy: -712.912 Base-Backbone interact. energy: -4.994 local terms energy: -736.199097 where: bonds (distance) C4'-P energy: -134.746 bonds (distance) P-C4' energy: -139.156 flat angles C4'-P-C4' energy: -151.854 flat angles P-C4'-P energy: -91.769 tors. eta vs tors. theta energy: -218.674 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2320.851895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.851895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.316240 (E_RNA) where: Base-Base interactions energy: -1599.095 where: short stacking energy: -714.672 Base-Backbone interact. energy: -2.151 local terms energy: -729.070107 where: bonds (distance) C4'-P energy: -130.408 bonds (distance) P-C4' energy: -122.676 flat angles C4'-P-C4' energy: -158.741 flat angles P-C4'-P energy: -92.584 tors. eta vs tors. theta energy: -224.660 Dist. restrs. and SS energy: 9.464 (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: 5 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2199.528401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.528401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.967731 (E_RNA) where: Base-Base interactions energy: -1499.186 where: short stacking energy: -693.556 Base-Backbone interact. energy: -1.901 local terms energy: -706.880677 where: bonds (distance) C4'-P energy: -132.203 bonds (distance) P-C4' energy: -124.965 flat angles C4'-P-C4' energy: -148.993 flat angles P-C4'-P energy: -90.053 tors. eta vs tors. theta energy: -210.667 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2146.531357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.818337 (E_RNA) where: Base-Base interactions energy: -1473.560 where: short stacking energy: -643.158 Base-Backbone interact. energy: -0.862 local terms energy: -678.396784 where: bonds (distance) C4'-P energy: -110.691 bonds (distance) P-C4' energy: -124.660 flat angles C4'-P-C4' energy: -148.125 flat angles P-C4'-P energy: -97.273 tors. eta vs tors. theta energy: -197.647 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: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2067.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.223987 (E_RNA) where: Base-Base interactions energy: -1435.460 where: short stacking energy: -635.578 Base-Backbone interact. energy: 2.449 local terms energy: -643.213091 where: bonds (distance) C4'-P energy: -100.612 bonds (distance) P-C4' energy: -128.651 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -88.008 tors. eta vs tors. theta energy: -189.810 Dist. restrs. and SS energy: 8.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2002.033706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.033706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.387443 (E_RNA) where: Base-Base interactions energy: -1375.353 where: short stacking energy: -590.897 Base-Backbone interact. energy: -0.943 local terms energy: -630.091223 where: bonds (distance) C4'-P energy: -117.642 bonds (distance) P-C4' energy: -121.248 flat angles C4'-P-C4' energy: -138.362 flat angles P-C4'-P energy: -81.850 tors. eta vs tors. theta energy: -170.990 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1916.332159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.332159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.838272 (E_RNA) where: Base-Base interactions energy: -1341.194 where: short stacking energy: -559.591 Base-Backbone interact. energy: -2.196 local terms energy: -581.448211 where: bonds (distance) C4'-P energy: -113.889 bonds (distance) P-C4' energy: -105.463 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -78.748 tors. eta vs tors. theta energy: -149.280 Dist. restrs. and SS energy: 8.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1808.336112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.336112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.302553 (E_RNA) where: Base-Base interactions energy: -1281.438 where: short stacking energy: -568.726 Base-Backbone interact. energy: 5.004 local terms energy: -545.868739 where: bonds (distance) C4'-P energy: -102.173 bonds (distance) P-C4' energy: -91.036 flat angles C4'-P-C4' energy: -114.588 flat angles P-C4'-P energy: -75.887 tors. eta vs tors. theta energy: -162.185 Dist. restrs. and SS energy: 13.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1736.371759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.371759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.499652 (E_RNA) where: Base-Base interactions energy: -1208.155 where: short stacking energy: -518.747 Base-Backbone interact. energy: -1.069 local terms energy: -535.275304 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -104.984 flat angles C4'-P-C4' energy: -110.590 flat angles P-C4'-P energy: -68.783 tors. eta vs tors. theta energy: -140.389 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: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1536.092025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.092025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.468254 (E_RNA) where: Base-Base interactions energy: -1105.424 where: short stacking energy: -439.981 Base-Backbone interact. energy: -0.752 local terms energy: -451.292778 where: bonds (distance) C4'-P energy: -99.645 bonds (distance) P-C4' energy: -96.527 flat angles C4'-P-C4' energy: -108.942 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -108.500 Dist. restrs. and SS energy: 21.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2359.855689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.855689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.252990 (E_RNA) where: Base-Base interactions energy: -1675.655 where: short stacking energy: -719.633 Base-Backbone interact. energy: -1.984 local terms energy: -691.614006 where: bonds (distance) C4'-P energy: -109.360 bonds (distance) P-C4' energy: -134.451 flat angles C4'-P-C4' energy: -149.379 flat angles P-C4'-P energy: -83.669 tors. eta vs tors. theta energy: -214.755 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2327.662391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.662391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.133784 (E_RNA) where: Base-Base interactions energy: -1601.816 where: short stacking energy: -725.306 Base-Backbone interact. energy: -1.274 local terms energy: -735.043601 where: bonds (distance) C4'-P energy: -127.717 bonds (distance) P-C4' energy: -128.781 flat angles C4'-P-C4' energy: -148.903 flat angles P-C4'-P energy: -98.730 tors. eta vs tors. theta energy: -230.912 Dist. restrs. and SS energy: 10.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2266.724848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.724848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.228417 (E_RNA) where: Base-Base interactions energy: -1554.097 where: short stacking energy: -700.889 Base-Backbone interact. energy: -0.744 local terms energy: -720.387230 where: bonds (distance) C4'-P energy: -124.264 bonds (distance) P-C4' energy: -127.093 flat angles C4'-P-C4' energy: -154.230 flat angles P-C4'-P energy: -98.131 tors. eta vs tors. theta energy: -216.670 Dist. restrs. and SS energy: 8.504 (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: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2127.084768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.084768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.519678 (E_RNA) where: Base-Base interactions energy: -1490.710 where: short stacking energy: -640.449 Base-Backbone interact. energy: -0.109 local terms energy: -642.700924 where: bonds (distance) C4'-P energy: -109.598 bonds (distance) P-C4' energy: -103.279 flat angles C4'-P-C4' energy: -139.828 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -200.821 Dist. restrs. and SS energy: 6.435 (S_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: 288 Temperature: 1.100000 Total energy: -2020.673735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.673735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.291743 (E_RNA) where: Base-Base interactions energy: -1394.598 where: short stacking energy: -617.190 Base-Backbone interact. energy: -1.476 local terms energy: -631.218219 where: bonds (distance) C4'-P energy: -105.720 bonds (distance) P-C4' energy: -122.080 flat angles C4'-P-C4' energy: -140.883 flat angles P-C4'-P energy: -81.369 tors. eta vs tors. theta energy: -181.167 Dist. restrs. and SS energy: 6.618 (S_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: 288 Temperature: 1.150000 Total energy: -1992.863298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.863298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.491606 (E_RNA) where: Base-Base interactions energy: -1380.402 where: short stacking energy: -630.816 Base-Backbone interact. energy: 1.529 local terms energy: -621.619303 where: bonds (distance) C4'-P energy: -126.109 bonds (distance) P-C4' energy: -101.617 flat angles C4'-P-C4' energy: -126.050 flat angles P-C4'-P energy: -95.115 tors. eta vs tors. theta energy: -172.728 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1879.526191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.526191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.717573 (E_RNA) where: Base-Base interactions energy: -1322.511 where: short stacking energy: -565.507 Base-Backbone interact. energy: -0.632 local terms energy: -563.574132 where: bonds (distance) C4'-P energy: -100.562 bonds (distance) P-C4' energy: -118.167 flat angles C4'-P-C4' energy: -120.626 flat angles P-C4'-P energy: -65.498 tors. eta vs tors. theta energy: -158.721 Dist. restrs. and SS energy: 7.191 (S_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: 288 Temperature: 1.250000 Total energy: -1831.297726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.297726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.612808 (E_RNA) where: Base-Base interactions energy: -1274.152 where: short stacking energy: -540.065 Base-Backbone interact. energy: 0.997 local terms energy: -573.457877 where: bonds (distance) C4'-P energy: -103.758 bonds (distance) P-C4' energy: -111.713 flat angles C4'-P-C4' energy: -125.203 flat angles P-C4'-P energy: -79.366 tors. eta vs tors. theta energy: -153.419 Dist. restrs. and SS energy: 15.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1787.190566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.190566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.072047 (E_RNA) where: Base-Base interactions energy: -1272.021 where: short stacking energy: -524.858 Base-Backbone interact. energy: -1.686 local terms energy: -523.365329 where: bonds (distance) C4'-P energy: -86.051 bonds (distance) P-C4' energy: -114.244 flat angles C4'-P-C4' energy: -113.800 flat angles P-C4'-P energy: -68.549 tors. eta vs tors. theta energy: -140.721 Dist. restrs. and SS energy: 9.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1545.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.246277 (E_RNA) where: Base-Base interactions energy: -1084.915 where: short stacking energy: -433.044 Base-Backbone interact. energy: 0.807 local terms energy: -483.137582 where: bonds (distance) C4'-P energy: -100.979 bonds (distance) P-C4' energy: -102.631 flat angles C4'-P-C4' energy: -119.374 flat angles P-C4'-P energy: -54.071 tors. eta vs tors. theta energy: -106.082 Dist. restrs. and SS energy: 21.420 (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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2346.762177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.762177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.324506 (E_RNA) where: Base-Base interactions energy: -1643.090 where: short stacking energy: -706.636 Base-Backbone interact. energy: -1.954 local terms energy: -710.280274 where: bonds (distance) C4'-P energy: -116.071 bonds (distance) P-C4' energy: -130.320 flat angles C4'-P-C4' energy: -145.819 flat angles P-C4'-P energy: -112.125 tors. eta vs tors. theta energy: -205.947 Dist. restrs. and SS energy: 8.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2319.484542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.484542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.562543 (E_RNA) where: Base-Base interactions energy: -1603.661 where: short stacking energy: -698.088 Base-Backbone interact. energy: -1.010 local terms energy: -724.891764 where: bonds (distance) C4'-P energy: -118.110 bonds (distance) P-C4' energy: -139.227 flat angles C4'-P-C4' energy: -149.012 flat angles P-C4'-P energy: -106.297 tors. eta vs tors. theta energy: -212.246 Dist. restrs. and SS energy: 10.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2199.816849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.816849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.562310 (E_RNA) where: Base-Base interactions energy: -1525.155 where: short stacking energy: -673.641 Base-Backbone interact. energy: -2.458 local terms energy: -681.949030 where: bonds (distance) C4'-P energy: -106.881 bonds (distance) P-C4' energy: -122.162 flat angles C4'-P-C4' energy: -156.470 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -199.295 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2152.899080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.899080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.405317 (E_RNA) where: Base-Base interactions energy: -1474.063 where: short stacking energy: -630.291 Base-Backbone interact. energy: -0.078 local terms energy: -685.263814 where: bonds (distance) C4'-P energy: -127.782 bonds (distance) P-C4' energy: -130.053 flat angles C4'-P-C4' energy: -143.908 flat angles P-C4'-P energy: -88.231 tors. eta vs tors. theta energy: -195.290 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2093.876792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.876792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.827223 (E_RNA) where: Base-Base interactions energy: -1459.750 where: short stacking energy: -622.130 Base-Backbone interact. energy: -0.783 local terms energy: -638.294847 where: bonds (distance) C4'-P energy: -106.159 bonds (distance) P-C4' energy: -118.754 flat angles C4'-P-C4' energy: -132.245 flat angles P-C4'-P energy: -89.803 tors. eta vs tors. theta energy: -191.334 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1964.095984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.095984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.431511 (E_RNA) where: Base-Base interactions energy: -1366.451 where: short stacking energy: -599.736 Base-Backbone interact. energy: -1.478 local terms energy: -601.502321 where: bonds (distance) C4'-P energy: -95.767 bonds (distance) P-C4' energy: -108.589 flat angles C4'-P-C4' energy: -139.172 flat angles P-C4'-P energy: -93.069 tors. eta vs tors. theta energy: -164.905 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1853.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.226342 (E_RNA) where: Base-Base interactions energy: -1288.787 where: short stacking energy: -541.768 Base-Backbone interact. energy: -1.729 local terms energy: -574.710316 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -94.016 flat angles C4'-P-C4' energy: -132.836 flat angles P-C4'-P energy: -88.154 tors. eta vs tors. theta energy: -152.612 Dist. restrs. and SS energy: 11.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1814.937728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.937728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.851303 (E_RNA) where: Base-Base interactions energy: -1263.150 where: short stacking energy: -521.272 Base-Backbone interact. energy: -1.174 local terms energy: -560.527454 where: bonds (distance) C4'-P energy: -107.932 bonds (distance) P-C4' energy: -108.158 flat angles C4'-P-C4' energy: -119.802 flat angles P-C4'-P energy: -74.272 tors. eta vs tors. theta energy: -150.365 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1739.457486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.457486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.605072 (E_RNA) where: Base-Base interactions energy: -1244.257 where: short stacking energy: -502.244 Base-Backbone interact. energy: -1.802 local terms energy: -500.545671 where: bonds (distance) C4'-P energy: -95.928 bonds (distance) P-C4' energy: -96.166 flat angles C4'-P-C4' energy: -104.504 flat angles P-C4'-P energy: -56.584 tors. eta vs tors. theta energy: -147.364 Dist. restrs. and SS energy: 7.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1605.867467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.867467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.284470 (E_RNA) where: Base-Base interactions energy: -1125.760 where: short stacking energy: -437.542 Base-Backbone interact. energy: 11.565 local terms energy: -503.089135 where: bonds (distance) C4'-P energy: -93.081 bonds (distance) P-C4' energy: -101.912 flat angles C4'-P-C4' energy: -102.193 flat angles P-C4'-P energy: -82.348 tors. eta vs tors. theta energy: -123.556 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2359.808347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.808347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.704986 (E_RNA) where: Base-Base interactions energy: -1653.919 where: short stacking energy: -684.241 Base-Backbone interact. energy: 1.247 local terms energy: -716.033041 where: bonds (distance) C4'-P energy: -137.952 bonds (distance) P-C4' energy: -133.977 flat angles C4'-P-C4' energy: -151.843 flat angles P-C4'-P energy: -98.358 tors. eta vs tors. theta energy: -193.903 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2311.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.671200 (E_RNA) where: Base-Base interactions energy: -1607.623 where: short stacking energy: -708.927 Base-Backbone interact. energy: 0.171 local terms energy: -716.219784 where: bonds (distance) C4'-P energy: -119.257 bonds (distance) P-C4' energy: -133.590 flat angles C4'-P-C4' energy: -152.209 flat angles P-C4'-P energy: -99.328 tors. eta vs tors. theta energy: -211.836 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: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2226.150124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.150124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.114336 (E_RNA) where: Base-Base interactions energy: -1526.080 where: short stacking energy: -683.489 Base-Backbone interact. energy: -0.898 local terms energy: -705.136223 where: bonds (distance) C4'-P energy: -108.838 bonds (distance) P-C4' energy: -132.457 flat angles C4'-P-C4' energy: -156.535 flat angles P-C4'-P energy: -100.904 tors. eta vs tors. theta energy: -206.402 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: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2171.748130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.443676 (E_RNA) where: Base-Base interactions energy: -1500.435 where: short stacking energy: -667.557 Base-Backbone interact. energy: -3.051 local terms energy: -673.957678 where: bonds (distance) C4'-P energy: -105.968 bonds (distance) P-C4' energy: -133.380 flat angles C4'-P-C4' energy: -134.996 flat angles P-C4'-P energy: -95.499 tors. eta vs tors. theta energy: -204.116 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2073.017441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.017441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.376659 (E_RNA) where: Base-Base interactions energy: -1411.993 where: short stacking energy: -623.947 Base-Backbone interact. energy: -2.928 local terms energy: -663.455573 where: bonds (distance) C4'-P energy: -100.166 bonds (distance) P-C4' energy: -133.641 flat angles C4'-P-C4' energy: -139.182 flat angles P-C4'-P energy: -99.532 tors. eta vs tors. theta energy: -190.935 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1991.179338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.179338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.207901 (E_RNA) where: Base-Base interactions energy: -1419.913 where: short stacking energy: -623.845 Base-Backbone interact. energy: -1.318 local terms energy: -574.977242 where: bonds (distance) C4'-P energy: -98.876 bonds (distance) P-C4' energy: -76.954 flat angles C4'-P-C4' energy: -136.153 flat angles P-C4'-P energy: -82.296 tors. eta vs tors. theta energy: -180.699 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1894.327951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.327951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.268612 (E_RNA) where: Base-Base interactions energy: -1327.364 where: short stacking energy: -560.020 Base-Backbone interact. energy: 3.079 local terms energy: -578.984214 where: bonds (distance) C4'-P energy: -109.050 bonds (distance) P-C4' energy: -99.296 flat angles C4'-P-C4' energy: -118.321 flat angles P-C4'-P energy: -79.413 tors. eta vs tors. theta energy: -172.903 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1808.256376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.256376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.618266 (E_RNA) where: Base-Base interactions energy: -1252.917 where: short stacking energy: -523.365 Base-Backbone interact. energy: -1.664 local terms energy: -565.037399 where: bonds (distance) C4'-P energy: -102.562 bonds (distance) P-C4' energy: -102.074 flat angles C4'-P-C4' energy: -124.220 flat angles P-C4'-P energy: -85.422 tors. eta vs tors. theta energy: -150.760 Dist. restrs. and SS energy: 11.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1733.121639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.121639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.249165 (E_RNA) where: Base-Base interactions energy: -1196.814 where: short stacking energy: -507.768 Base-Backbone interact. energy: 1.765 local terms energy: -550.200494 where: bonds (distance) C4'-P energy: -108.410 bonds (distance) P-C4' energy: -117.517 flat angles C4'-P-C4' energy: -109.596 flat angles P-C4'-P energy: -61.581 tors. eta vs tors. theta energy: -153.096 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1602.564065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.564065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.420924 (E_RNA) where: Base-Base interactions energy: -1110.188 where: short stacking energy: -449.113 Base-Backbone interact. energy: 2.293 local terms energy: -515.526176 where: bonds (distance) C4'-P energy: -113.469 bonds (distance) P-C4' energy: -111.792 flat angles C4'-P-C4' energy: -113.185 flat angles P-C4'-P energy: -65.768 tors. eta vs tors. theta energy: -111.312 Dist. restrs. and SS energy: 20.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2382.813020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.813020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.891180 (E_RNA) where: Base-Base interactions energy: -1665.050 where: short stacking energy: -730.844 Base-Backbone interact. energy: -2.604 local terms energy: -727.236721 where: bonds (distance) C4'-P energy: -122.069 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -161.475 flat angles P-C4'-P energy: -98.570 tors. eta vs tors. theta energy: -218.238 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: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2295.151457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.151457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.444358 (E_RNA) where: Base-Base interactions energy: -1589.851 where: short stacking energy: -693.378 Base-Backbone interact. energy: -0.650 local terms energy: -716.944060 where: bonds (distance) C4'-P energy: -121.679 bonds (distance) P-C4' energy: -135.500 flat angles C4'-P-C4' energy: -147.253 flat angles P-C4'-P energy: -99.538 tors. eta vs tors. theta energy: -212.974 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: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2173.209909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.209909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.846493 (E_RNA) where: Base-Base interactions energy: -1504.117 where: short stacking energy: -655.699 Base-Backbone interact. energy: -2.202 local terms energy: -675.528230 where: bonds (distance) C4'-P energy: -114.550 bonds (distance) P-C4' energy: -124.142 flat angles C4'-P-C4' energy: -140.068 flat angles P-C4'-P energy: -99.542 tors. eta vs tors. theta energy: -197.225 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2171.043321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.043321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.046527 (E_RNA) where: Base-Base interactions energy: -1511.487 where: short stacking energy: -660.953 Base-Backbone interact. energy: 2.116 local terms energy: -669.676149 where: bonds (distance) C4'-P energy: -127.689 bonds (distance) P-C4' energy: -115.155 flat angles C4'-P-C4' energy: -137.406 flat angles P-C4'-P energy: -92.395 tors. eta vs tors. theta energy: -197.031 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -2066.714257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.714257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.276770 (E_RNA) where: Base-Base interactions energy: -1470.251 where: short stacking energy: -619.386 Base-Backbone interact. energy: -3.306 local terms energy: -602.720291 where: bonds (distance) C4'-P energy: -118.012 bonds (distance) P-C4' energy: -93.008 flat angles C4'-P-C4' energy: -135.427 flat angles P-C4'-P energy: -77.510 tors. eta vs tors. theta energy: -178.763 Dist. restrs. and SS energy: 9.563 (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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2014.736626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.736626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.657552 (E_RNA) where: Base-Base interactions energy: -1390.202 where: short stacking energy: -610.455 Base-Backbone interact. energy: -0.423 local terms energy: -631.032735 where: bonds (distance) C4'-P energy: -101.410 bonds (distance) P-C4' energy: -127.477 flat angles C4'-P-C4' energy: -134.077 flat angles P-C4'-P energy: -90.018 tors. eta vs tors. theta energy: -178.051 Dist. restrs. and SS energy: 6.921 (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: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1947.573811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.573811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.650615 (E_RNA) where: Base-Base interactions energy: -1378.872 where: short stacking energy: -588.266 Base-Backbone interact. energy: 2.483 local terms energy: -577.261887 where: bonds (distance) C4'-P energy: -97.352 bonds (distance) P-C4' energy: -105.573 flat angles C4'-P-C4' energy: -127.706 flat angles P-C4'-P energy: -83.388 tors. eta vs tors. theta energy: -163.243 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1797.417237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.417237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.540330 (E_RNA) where: Base-Base interactions energy: -1261.480 where: short stacking energy: -522.078 Base-Backbone interact. energy: -2.763 local terms energy: -543.296739 where: bonds (distance) C4'-P energy: -101.359 bonds (distance) P-C4' energy: -111.794 flat angles C4'-P-C4' energy: -115.443 flat angles P-C4'-P energy: -67.253 tors. eta vs tors. theta energy: -147.447 Dist. restrs. and SS energy: 10.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1775.296716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.296716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.523334 (E_RNA) where: Base-Base interactions energy: -1221.048 where: short stacking energy: -516.884 Base-Backbone interact. energy: -2.202 local terms energy: -558.273766 where: bonds (distance) C4'-P energy: -111.622 bonds (distance) P-C4' energy: -108.981 flat angles C4'-P-C4' energy: -115.509 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -146.192 Dist. restrs. and SS energy: 6.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1598.535844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.535844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.563133 (E_RNA) where: Base-Base interactions energy: -1148.584 where: short stacking energy: -431.872 Base-Backbone interact. energy: -0.535 local terms energy: -465.443984 where: bonds (distance) C4'-P energy: -73.527 bonds (distance) P-C4' energy: -97.876 flat angles C4'-P-C4' energy: -117.722 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -110.077 Dist. restrs. and SS energy: 16.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2394.835017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.835017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.265623 (E_RNA) where: Base-Base interactions energy: -1674.682 where: short stacking energy: -721.553 Base-Backbone interact. energy: -0.634 local terms energy: -725.949134 where: bonds (distance) C4'-P energy: -133.361 bonds (distance) P-C4' energy: -121.922 flat angles C4'-P-C4' energy: -155.667 flat angles P-C4'-P energy: -99.063 tors. eta vs tors. theta energy: -215.936 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2337.447480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.447480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.186619 (E_RNA) where: Base-Base interactions energy: -1628.004 where: short stacking energy: -727.862 Base-Backbone interact. energy: -2.212 local terms energy: -718.970098 where: bonds (distance) C4'-P energy: -128.331 bonds (distance) P-C4' energy: -132.001 flat angles C4'-P-C4' energy: -149.911 flat angles P-C4'-P energy: -86.293 tors. eta vs tors. theta energy: -222.434 Dist. restrs. and SS energy: 11.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2205.111337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.111337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.848489 (E_RNA) where: Base-Base interactions energy: -1545.881 where: short stacking energy: -684.813 Base-Backbone interact. energy: 1.025 local terms energy: -666.993280 where: bonds (distance) C4'-P energy: -123.045 bonds (distance) P-C4' energy: -118.550 flat angles C4'-P-C4' energy: -143.862 flat angles P-C4'-P energy: -87.663 tors. eta vs tors. theta energy: -193.873 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2126.486106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.486106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.362868 (E_RNA) where: Base-Base interactions energy: -1471.478 where: short stacking energy: -664.197 Base-Backbone interact. energy: 0.934 local terms energy: -666.818823 where: bonds (distance) C4'-P energy: -122.733 bonds (distance) P-C4' energy: -116.290 flat angles C4'-P-C4' energy: -144.224 flat angles P-C4'-P energy: -78.989 tors. eta vs tors. theta energy: -204.583 Dist. restrs. and SS energy: 10.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2104.307682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.307682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.445148 (E_RNA) where: Base-Base interactions energy: -1480.281 where: short stacking energy: -638.133 Base-Backbone interact. energy: -0.883 local terms energy: -630.281482 where: bonds (distance) C4'-P energy: -111.185 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -136.716 flat angles P-C4'-P energy: -89.177 tors. eta vs tors. theta energy: -180.443 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1974.714663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.714663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.183439 (E_RNA) where: Base-Base interactions energy: -1414.470 where: short stacking energy: -602.983 Base-Backbone interact. energy: -0.497 local terms energy: -573.216435 where: bonds (distance) C4'-P energy: -97.358 bonds (distance) P-C4' energy: -112.655 flat angles C4'-P-C4' energy: -134.883 flat angles P-C4'-P energy: -68.474 tors. eta vs tors. theta energy: -159.847 Dist. restrs. and SS energy: 13.469 (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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1977.155005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.155005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.283378 (E_RNA) where: Base-Base interactions energy: -1372.576 where: short stacking energy: -565.938 Base-Backbone interact. energy: 0.036 local terms energy: -607.744051 where: bonds (distance) C4'-P energy: -110.906 bonds (distance) P-C4' energy: -103.636 flat angles C4'-P-C4' energy: -141.688 flat angles P-C4'-P energy: -81.556 tors. eta vs tors. theta energy: -169.959 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1760.700639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.700639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.945680 (E_RNA) where: Base-Base interactions energy: -1238.722 where: short stacking energy: -529.480 Base-Backbone interact. energy: -1.708 local terms energy: -530.516153 where: bonds (distance) C4'-P energy: -95.091 bonds (distance) P-C4' energy: -92.552 flat angles C4'-P-C4' energy: -130.045 flat angles P-C4'-P energy: -58.793 tors. eta vs tors. theta energy: -154.036 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1765.030721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.030721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.589671 (E_RNA) where: Base-Base interactions energy: -1262.771 where: short stacking energy: -526.157 Base-Backbone interact. energy: 3.724 local terms energy: -510.543588 where: bonds (distance) C4'-P energy: -94.908 bonds (distance) P-C4' energy: -104.599 flat angles C4'-P-C4' energy: -115.027 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -138.324 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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1549.404594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.404594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.444029 (E_RNA) where: Base-Base interactions energy: -1095.516 where: short stacking energy: -443.511 Base-Backbone interact. energy: -1.854 local terms energy: -475.073397 where: bonds (distance) C4'-P energy: -87.883 bonds (distance) P-C4' energy: -86.761 flat angles C4'-P-C4' energy: -111.575 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -121.722 Dist. restrs. and SS energy: 23.039 (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: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2380.567609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.567609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.852362 (E_RNA) where: Base-Base interactions energy: -1668.452 where: short stacking energy: -719.202 Base-Backbone interact. energy: -0.021 local terms energy: -719.379143 where: bonds (distance) C4'-P energy: -126.138 bonds (distance) P-C4' energy: -128.646 flat angles C4'-P-C4' energy: -144.766 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -222.043 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2370.686557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.686557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.259679 (E_RNA) where: Base-Base interactions energy: -1651.256 where: short stacking energy: -720.580 Base-Backbone interact. energy: 1.906 local terms energy: -732.910065 where: bonds (distance) C4'-P energy: -133.148 bonds (distance) P-C4' energy: -127.326 flat angles C4'-P-C4' energy: -152.128 flat angles P-C4'-P energy: -91.859 tors. eta vs tors. theta energy: -228.450 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2194.949872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.949872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.372595 (E_RNA) where: Base-Base interactions energy: -1498.184 where: short stacking energy: -663.979 Base-Backbone interact. energy: 1.947 local terms energy: -705.135786 where: bonds (distance) C4'-P energy: -123.058 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -103.559 tors. eta vs tors. theta energy: -206.545 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2140.963624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.963624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.802114 (E_RNA) where: Base-Base interactions energy: -1512.143 where: short stacking energy: -662.070 Base-Backbone interact. energy: -3.152 local terms energy: -632.507317 where: bonds (distance) C4'-P energy: -101.136 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -144.681 flat angles P-C4'-P energy: -86.718 tors. eta vs tors. theta energy: -189.688 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2097.904468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.904468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.004630 (E_RNA) where: Base-Base interactions energy: -1472.027 where: short stacking energy: -608.702 Base-Backbone interact. energy: -2.715 local terms energy: -628.262065 where: bonds (distance) C4'-P energy: -101.692 bonds (distance) P-C4' energy: -119.892 flat angles C4'-P-C4' energy: -142.628 flat angles P-C4'-P energy: -78.660 tors. eta vs tors. theta energy: -185.390 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2007.700905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.700905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.231788 (E_RNA) where: Base-Base interactions energy: -1396.471 where: short stacking energy: -587.011 Base-Backbone interact. energy: 5.510 local terms energy: -627.271211 where: bonds (distance) C4'-P energy: -106.438 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -116.237 flat angles P-C4'-P energy: -98.719 tors. eta vs tors. theta energy: -169.642 Dist. restrs. and SS energy: 10.531 (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: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1921.857116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.857116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.956498 (E_RNA) where: Base-Base interactions energy: -1334.461 where: short stacking energy: -595.347 Base-Backbone interact. energy: -1.027 local terms energy: -595.467812 where: bonds (distance) C4'-P energy: -94.544 bonds (distance) P-C4' energy: -122.877 flat angles C4'-P-C4' energy: -119.161 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -179.052 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1809.268927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.268927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.274728 (E_RNA) where: Base-Base interactions energy: -1269.393 where: short stacking energy: -542.009 Base-Backbone interact. energy: 2.808 local terms energy: -559.689255 where: bonds (distance) C4'-P energy: -105.196 bonds (distance) P-C4' energy: -96.289 flat angles C4'-P-C4' energy: -127.893 flat angles P-C4'-P energy: -64.726 tors. eta vs tors. theta energy: -165.585 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1756.546112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.546112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.004978 (E_RNA) where: Base-Base interactions energy: -1197.165 where: short stacking energy: -502.002 Base-Backbone interact. energy: 0.001 local terms energy: -571.840220 where: bonds (distance) C4'-P energy: -125.033 bonds (distance) P-C4' energy: -107.661 flat angles C4'-P-C4' energy: -123.436 flat angles P-C4'-P energy: -76.592 tors. eta vs tors. theta energy: -139.118 Dist. restrs. and SS energy: 12.459 (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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1601.191551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.191551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.943185 (E_RNA) where: Base-Base interactions energy: -1137.384 where: short stacking energy: -468.021 Base-Backbone interact. energy: -0.543 local terms energy: -482.016694 where: bonds (distance) C4'-P energy: -98.294 bonds (distance) P-C4' energy: -98.046 flat angles C4'-P-C4' energy: -101.770 flat angles P-C4'-P energy: -60.774 tors. eta vs tors. theta energy: -123.132 Dist. restrs. and SS energy: 18.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2365.786992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.786992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.505069 (E_RNA) where: Base-Base interactions energy: -1640.347 where: short stacking energy: -706.638 Base-Backbone interact. energy: 0.545 local terms energy: -734.703000 where: bonds (distance) C4'-P energy: -127.508 bonds (distance) P-C4' energy: -140.665 flat angles C4'-P-C4' energy: -146.219 flat angles P-C4'-P energy: -101.577 tors. eta vs tors. theta energy: -218.734 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: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2312.744358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.744358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.465637 (E_RNA) where: Base-Base interactions energy: -1621.205 where: short stacking energy: -727.925 Base-Backbone interact. energy: -2.682 local terms energy: -698.579419 where: bonds (distance) C4'-P energy: -107.985 bonds (distance) P-C4' energy: -132.594 flat angles C4'-P-C4' energy: -145.646 flat angles P-C4'-P energy: -99.909 tors. eta vs tors. theta energy: -212.446 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: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2214.871812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.871812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.215513 (E_RNA) where: Base-Base interactions energy: -1541.473 where: short stacking energy: -678.799 Base-Backbone interact. energy: 4.665 local terms energy: -684.407564 where: bonds (distance) C4'-P energy: -112.956 bonds (distance) P-C4' energy: -111.606 flat angles C4'-P-C4' energy: -145.467 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -212.626 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2149.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.785726 (E_RNA) where: Base-Base interactions energy: -1500.501 where: short stacking energy: -637.395 Base-Backbone interact. energy: -1.457 local terms energy: -652.827589 where: bonds (distance) C4'-P energy: -121.842 bonds (distance) P-C4' energy: -117.475 flat angles C4'-P-C4' energy: -135.123 flat angles P-C4'-P energy: -94.626 tors. eta vs tors. theta energy: -183.762 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: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2111.455934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.455934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.368919 (E_RNA) where: Base-Base interactions energy: -1489.262 where: short stacking energy: -641.217 Base-Backbone interact. energy: -0.946 local terms energy: -635.161358 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -118.903 flat angles C4'-P-C4' energy: -131.407 flat angles P-C4'-P energy: -102.211 tors. eta vs tors. theta energy: -191.990 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2010.284163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.284163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.428316 (E_RNA) where: Base-Base interactions energy: -1401.179 where: short stacking energy: -608.950 Base-Backbone interact. energy: 2.371 local terms energy: -622.620987 where: bonds (distance) C4'-P energy: -118.252 bonds (distance) P-C4' energy: -103.530 flat angles C4'-P-C4' energy: -137.728 flat angles P-C4'-P energy: -79.283 tors. eta vs tors. theta energy: -183.828 Dist. restrs. and SS energy: 11.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1946.180743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.180743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.944521 (E_RNA) where: Base-Base interactions energy: -1362.392 where: short stacking energy: -586.453 Base-Backbone interact. energy: 1.614 local terms energy: -591.166764 where: bonds (distance) C4'-P energy: -95.998 bonds (distance) P-C4' energy: -121.537 flat angles C4'-P-C4' energy: -120.667 flat angles P-C4'-P energy: -84.191 tors. eta vs tors. theta energy: -168.774 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1835.731087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.731087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.617212 (E_RNA) where: Base-Base interactions energy: -1268.569 where: short stacking energy: -528.554 Base-Backbone interact. energy: 1.898 local terms energy: -580.945786 where: bonds (distance) C4'-P energy: -115.802 bonds (distance) P-C4' energy: -102.179 flat angles C4'-P-C4' energy: -126.898 flat angles P-C4'-P energy: -76.716 tors. eta vs tors. theta energy: -159.351 Dist. restrs. and SS energy: 11.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1802.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.364601 (E_RNA) where: Base-Base interactions energy: -1259.969 where: short stacking energy: -523.641 Base-Backbone interact. energy: -0.182 local terms energy: -553.214476 where: bonds (distance) C4'-P energy: -104.134 bonds (distance) P-C4' energy: -113.263 flat angles C4'-P-C4' energy: -133.725 flat angles P-C4'-P energy: -60.721 tors. eta vs tors. theta energy: -141.372 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1602.448817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.448817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.302277 (E_RNA) where: Base-Base interactions energy: -1119.046 where: short stacking energy: -472.302 Base-Backbone interact. energy: 2.204 local terms energy: -513.459666 where: bonds (distance) C4'-P energy: -95.000 bonds (distance) P-C4' energy: -111.877 flat angles C4'-P-C4' energy: -104.518 flat angles P-C4'-P energy: -72.482 tors. eta vs tors. theta energy: -129.584 Dist. restrs. and SS energy: 27.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2412.547772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.547772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.409406 (E_RNA) where: Base-Base interactions energy: -1701.616 where: short stacking energy: -711.440 Base-Backbone interact. energy: -2.406 local terms energy: -716.387107 where: bonds (distance) C4'-P energy: -110.810 bonds (distance) P-C4' energy: -130.442 flat angles C4'-P-C4' energy: -156.988 flat angles P-C4'-P energy: -103.286 tors. eta vs tors. theta energy: -214.861 Dist. restrs. and SS energy: 7.862 (S_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: 295 Temperature: 0.950000 Total energy: -2272.548478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.548478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.578625 (E_RNA) where: Base-Base interactions energy: -1564.363 where: short stacking energy: -694.831 Base-Backbone interact. energy: -1.198 local terms energy: -712.017644 where: bonds (distance) C4'-P energy: -117.828 bonds (distance) P-C4' energy: -134.050 flat angles C4'-P-C4' energy: -141.311 flat angles P-C4'-P energy: -104.350 tors. eta vs tors. theta energy: -214.478 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2270.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.343375 (E_RNA) where: Base-Base interactions energy: -1591.421 where: short stacking energy: -682.406 Base-Backbone interact. energy: -2.114 local terms energy: -687.807521 where: bonds (distance) C4'-P energy: -116.546 bonds (distance) P-C4' energy: -108.301 flat angles C4'-P-C4' energy: -152.457 flat angles P-C4'-P energy: -98.067 tors. eta vs tors. theta energy: -212.437 Dist. restrs. and SS energy: 10.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2195.509653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.509653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.619452 (E_RNA) where: Base-Base interactions energy: -1517.922 where: short stacking energy: -675.436 Base-Backbone interact. energy: -1.612 local terms energy: -681.085294 where: bonds (distance) C4'-P energy: -119.335 bonds (distance) P-C4' energy: -129.633 flat angles C4'-P-C4' energy: -143.647 flat angles P-C4'-P energy: -89.067 tors. eta vs tors. theta energy: -199.404 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: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2094.880024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.880024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.107769 (E_RNA) where: Base-Base interactions energy: -1458.925 where: short stacking energy: -615.839 Base-Backbone interact. energy: 0.108 local terms energy: -648.290601 where: bonds (distance) C4'-P energy: -97.893 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -138.367 flat angles P-C4'-P energy: -100.787 tors. eta vs tors. theta energy: -195.064 Dist. restrs. and SS energy: 12.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1988.119390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.119390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.117654 (E_RNA) where: Base-Base interactions energy: -1407.145 where: short stacking energy: -587.021 Base-Backbone interact. energy: -0.464 local terms energy: -592.508551 where: bonds (distance) C4'-P energy: -103.879 bonds (distance) P-C4' energy: -104.227 flat angles C4'-P-C4' energy: -121.106 flat angles P-C4'-P energy: -81.186 tors. eta vs tors. theta energy: -182.110 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: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1936.140754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.140754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.540972 (E_RNA) where: Base-Base interactions energy: -1346.365 where: short stacking energy: -586.539 Base-Backbone interact. energy: -0.791 local terms energy: -599.385259 where: bonds (distance) C4'-P energy: -104.045 bonds (distance) P-C4' energy: -101.110 flat angles C4'-P-C4' energy: -138.525 flat angles P-C4'-P energy: -90.815 tors. eta vs tors. theta energy: -164.890 Dist. restrs. and SS energy: 10.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1832.172639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.172639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.341647 (E_RNA) where: Base-Base interactions energy: -1275.128 where: short stacking energy: -532.329 Base-Backbone interact. energy: -0.976 local terms energy: -572.237308 where: bonds (distance) C4'-P energy: -85.080 bonds (distance) P-C4' energy: -108.331 flat angles C4'-P-C4' energy: -138.813 flat angles P-C4'-P energy: -79.755 tors. eta vs tors. theta energy: -160.258 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1801.322291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.322291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.857738 (E_RNA) where: Base-Base interactions energy: -1266.564 where: short stacking energy: -514.199 Base-Backbone interact. energy: -1.465 local terms energy: -545.828067 where: bonds (distance) C4'-P energy: -96.207 bonds (distance) P-C4' energy: -104.628 flat angles C4'-P-C4' energy: -123.041 flat angles P-C4'-P energy: -76.868 tors. eta vs tors. theta energy: -145.083 Dist. restrs. and SS energy: 12.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1657.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.521112 (E_RNA) where: Base-Base interactions energy: -1121.048 where: short stacking energy: -479.681 Base-Backbone interact. energy: -1.409 local terms energy: -555.063732 where: bonds (distance) C4'-P energy: -103.960 bonds (distance) P-C4' energy: -117.727 flat angles C4'-P-C4' energy: -124.951 flat angles P-C4'-P energy: -65.598 tors. eta vs tors. theta energy: -142.828 Dist. restrs. and SS energy: 20.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2404.245200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.245200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.246644 (E_RNA) where: Base-Base interactions energy: -1674.383 where: short stacking energy: -701.952 Base-Backbone interact. energy: -1.129 local terms energy: -734.734241 where: bonds (distance) C4'-P energy: -130.662 bonds (distance) P-C4' energy: -136.462 flat angles C4'-P-C4' energy: -143.506 flat angles P-C4'-P energy: -107.321 tors. eta vs tors. theta energy: -216.782 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2259.544068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.544068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.711180 (E_RNA) where: Base-Base interactions energy: -1559.168 where: short stacking energy: -695.458 Base-Backbone interact. energy: -2.347 local terms energy: -704.196754 where: bonds (distance) C4'-P energy: -121.590 bonds (distance) P-C4' energy: -124.489 flat angles C4'-P-C4' energy: -156.444 flat angles P-C4'-P energy: -89.286 tors. eta vs tors. theta energy: -212.387 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2269.236888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.236888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.728524 (E_RNA) where: Base-Base interactions energy: -1584.342 where: short stacking energy: -691.958 Base-Backbone interact. energy: -1.025 local terms energy: -696.361199 where: bonds (distance) C4'-P energy: -108.333 bonds (distance) P-C4' energy: -119.004 flat angles C4'-P-C4' energy: -157.759 flat angles P-C4'-P energy: -95.804 tors. eta vs tors. theta energy: -215.461 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: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2163.487577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.487577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.868037 (E_RNA) where: Base-Base interactions energy: -1493.535 where: short stacking energy: -657.808 Base-Backbone interact. energy: -2.444 local terms energy: -674.889385 where: bonds (distance) C4'-P energy: -103.599 bonds (distance) P-C4' energy: -127.540 flat angles C4'-P-C4' energy: -140.626 flat angles P-C4'-P energy: -93.523 tors. eta vs tors. theta energy: -209.602 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2101.166911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.166911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.232406 (E_RNA) where: Base-Base interactions energy: -1463.304 where: short stacking energy: -640.693 Base-Backbone interact. energy: -1.504 local terms energy: -647.424486 where: bonds (distance) C4'-P energy: -113.772 bonds (distance) P-C4' energy: -121.741 flat angles C4'-P-C4' energy: -130.871 flat angles P-C4'-P energy: -92.435 tors. eta vs tors. theta energy: -188.606 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1967.554526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.554526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.353265 (E_RNA) where: Base-Base interactions energy: -1364.293 where: short stacking energy: -576.790 Base-Backbone interact. energy: -1.791 local terms energy: -614.269679 where: bonds (distance) C4'-P energy: -105.200 bonds (distance) P-C4' energy: -106.243 flat angles C4'-P-C4' energy: -139.140 flat angles P-C4'-P energy: -94.832 tors. eta vs tors. theta energy: -168.855 Dist. restrs. and SS energy: 12.799 (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: 296 Temperature: 1.200000 Total energy: -1956.493366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.493366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.692805 (E_RNA) where: Base-Base interactions energy: -1361.503 where: short stacking energy: -569.571 Base-Backbone interact. energy: -1.786 local terms energy: -599.403547 where: bonds (distance) C4'-P energy: -115.647 bonds (distance) P-C4' energy: -105.343 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -171.219 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1842.862796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.862796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.177668 (E_RNA) where: Base-Base interactions energy: -1254.473 where: short stacking energy: -520.855 Base-Backbone interact. energy: 3.140 local terms energy: -602.845277 where: bonds (distance) C4'-P energy: -125.059 bonds (distance) P-C4' energy: -97.502 flat angles C4'-P-C4' energy: -136.472 flat angles P-C4'-P energy: -86.653 tors. eta vs tors. theta energy: -157.160 Dist. restrs. and SS energy: 11.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1759.944421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.944421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.927839 (E_RNA) where: Base-Base interactions energy: -1231.151 where: short stacking energy: -526.930 Base-Backbone interact. energy: 8.560 local terms energy: -545.336581 where: bonds (distance) C4'-P energy: -98.398 bonds (distance) P-C4' energy: -101.907 flat angles C4'-P-C4' energy: -109.423 flat angles P-C4'-P energy: -84.690 tors. eta vs tors. theta energy: -150.917 Dist. restrs. and SS energy: 7.983 (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: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1585.448418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.448418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.448447 (E_RNA) where: Base-Base interactions energy: -1125.347 where: short stacking energy: -450.997 Base-Backbone interact. energy: -3.046 local terms energy: -472.055395 where: bonds (distance) C4'-P energy: -87.044 bonds (distance) P-C4' energy: -105.233 flat angles C4'-P-C4' energy: -105.875 flat angles P-C4'-P energy: -65.639 tors. eta vs tors. theta energy: -108.264 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2386.689790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.689790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.709421 (E_RNA) where: Base-Base interactions energy: -1686.481 where: short stacking energy: -732.260 Base-Backbone interact. energy: 0.071 local terms energy: -709.300110 where: bonds (distance) C4'-P energy: -139.180 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -143.741 flat angles P-C4'-P energy: -88.086 tors. eta vs tors. theta energy: -222.443 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2319.946301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.946301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.223468 (E_RNA) where: Base-Base interactions energy: -1606.876 where: short stacking energy: -709.433 Base-Backbone interact. energy: 0.064 local terms energy: -721.411946 where: bonds (distance) C4'-P energy: -119.546 bonds (distance) P-C4' energy: -129.517 flat angles C4'-P-C4' energy: -156.135 flat angles P-C4'-P energy: -101.026 tors. eta vs tors. theta energy: -215.188 Dist. restrs. and SS energy: 8.277 (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: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -2254.106030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.106030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.280986 (E_RNA) where: Base-Base interactions energy: -1553.941 where: short stacking energy: -708.781 Base-Backbone interact. energy: -1.802 local terms energy: -703.537913 where: bonds (distance) C4'-P energy: -115.072 bonds (distance) P-C4' energy: -126.381 flat angles C4'-P-C4' energy: -146.245 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -223.590 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2227.710918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.710918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.630935 (E_RNA) where: Base-Base interactions energy: -1521.158 where: short stacking energy: -681.359 Base-Backbone interact. energy: -0.465 local terms energy: -711.007395 where: bonds (distance) C4'-P energy: -126.789 bonds (distance) P-C4' energy: -117.766 flat angles C4'-P-C4' energy: -152.622 flat angles P-C4'-P energy: -107.155 tors. eta vs tors. theta energy: -206.675 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: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2132.104590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.104590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.082975 (E_RNA) where: Base-Base interactions energy: -1500.011 where: short stacking energy: -663.140 Base-Backbone interact. energy: 1.686 local terms energy: -647.757569 where: bonds (distance) C4'-P energy: -114.567 bonds (distance) P-C4' energy: -120.124 flat angles C4'-P-C4' energy: -132.776 flat angles P-C4'-P energy: -77.737 tors. eta vs tors. theta energy: -202.553 Dist. restrs. and SS energy: 13.978 (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: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2030.807586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.807586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.011971 (E_RNA) where: Base-Base interactions energy: -1417.072 where: short stacking energy: -600.046 Base-Backbone interact. energy: -0.583 local terms energy: -622.356762 where: bonds (distance) C4'-P energy: -105.072 bonds (distance) P-C4' energy: -124.286 flat angles C4'-P-C4' energy: -129.681 flat angles P-C4'-P energy: -92.582 tors. eta vs tors. theta energy: -170.736 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1959.610535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.610535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.362315 (E_RNA) where: Base-Base interactions energy: -1357.962 where: short stacking energy: -585.604 Base-Backbone interact. energy: 2.922 local terms energy: -609.322270 where: bonds (distance) C4'-P energy: -104.592 bonds (distance) P-C4' energy: -112.785 flat angles C4'-P-C4' energy: -128.627 flat angles P-C4'-P energy: -81.461 tors. eta vs tors. theta energy: -181.857 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1831.463810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.463810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.817475 (E_RNA) where: Base-Base interactions energy: -1273.914 where: short stacking energy: -515.523 Base-Backbone interact. energy: 1.053 local terms energy: -570.955852 where: bonds (distance) C4'-P energy: -109.482 bonds (distance) P-C4' energy: -112.984 flat angles C4'-P-C4' energy: -115.791 flat angles P-C4'-P energy: -78.497 tors. eta vs tors. theta energy: -154.202 Dist. restrs. and SS energy: 12.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1800.490645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.490645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.407079 (E_RNA) where: Base-Base interactions energy: -1240.294 where: short stacking energy: -519.711 Base-Backbone interact. energy: 0.389 local terms energy: -570.502284 where: bonds (distance) C4'-P energy: -106.754 bonds (distance) P-C4' energy: -119.356 flat angles C4'-P-C4' energy: -117.365 flat angles P-C4'-P energy: -77.166 tors. eta vs tors. theta energy: -149.861 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1677.914653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.914653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.168618 (E_RNA) where: Base-Base interactions energy: -1213.248 where: short stacking energy: -474.151 Base-Backbone interact. energy: 2.218 local terms energy: -478.138902 where: bonds (distance) C4'-P energy: -104.667 bonds (distance) P-C4' energy: -84.443 flat angles C4'-P-C4' energy: -107.633 flat angles P-C4'-P energy: -56.744 tors. eta vs tors. theta energy: -124.653 Dist. restrs. and SS energy: 11.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2393.834998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.834998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.492268 (E_RNA) where: Base-Base interactions energy: -1681.857 where: short stacking energy: -719.171 Base-Backbone interact. energy: -2.519 local terms energy: -720.116467 where: bonds (distance) C4'-P energy: -126.874 bonds (distance) P-C4' energy: -123.263 flat angles C4'-P-C4' energy: -156.451 flat angles P-C4'-P energy: -97.456 tors. eta vs tors. theta energy: -216.072 Dist. restrs. and SS energy: 10.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2319.788157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.788157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.813212 (E_RNA) where: Base-Base interactions energy: -1613.970 where: short stacking energy: -698.420 Base-Backbone interact. energy: -0.951 local terms energy: -714.892007 where: bonds (distance) C4'-P energy: -126.095 bonds (distance) P-C4' energy: -128.498 flat angles C4'-P-C4' energy: -139.569 flat angles P-C4'-P energy: -96.580 tors. eta vs tors. theta energy: -224.150 Dist. restrs. and SS energy: 10.025 (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: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2246.684903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.684903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.665948 (E_RNA) where: Base-Base interactions energy: -1554.186 where: short stacking energy: -694.205 Base-Backbone interact. energy: -2.777 local terms energy: -695.702319 where: bonds (distance) C4'-P energy: -116.834 bonds (distance) P-C4' energy: -122.555 flat angles C4'-P-C4' energy: -141.205 flat angles P-C4'-P energy: -97.105 tors. eta vs tors. theta energy: -218.004 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: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2164.090628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.090628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.117915 (E_RNA) where: Base-Base interactions energy: -1508.621 where: short stacking energy: -671.644 Base-Backbone interact. energy: 0.565 local terms energy: -663.062051 where: bonds (distance) C4'-P energy: -116.613 bonds (distance) P-C4' energy: -117.174 flat angles C4'-P-C4' energy: -143.507 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -195.188 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2036.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.139354 (E_RNA) where: Base-Base interactions energy: -1406.779 where: short stacking energy: -603.398 Base-Backbone interact. energy: -2.694 local terms energy: -635.666285 where: bonds (distance) C4'-P energy: -122.230 bonds (distance) P-C4' energy: -111.852 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -85.565 tors. eta vs tors. theta energy: -181.251 Dist. restrs. and SS energy: 8.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2008.194719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.194719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.194364 (E_RNA) where: Base-Base interactions energy: -1417.455 where: short stacking energy: -600.680 Base-Backbone interact. energy: -2.281 local terms energy: -600.459120 where: bonds (distance) C4'-P energy: -100.027 bonds (distance) P-C4' energy: -118.135 flat angles C4'-P-C4' energy: -131.473 flat angles P-C4'-P energy: -82.995 tors. eta vs tors. theta energy: -167.829 Dist. restrs. and SS energy: 12.000 (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: 9 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1937.063186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.063186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.936835 (E_RNA) where: Base-Base interactions energy: -1360.856 where: short stacking energy: -584.298 Base-Backbone interact. energy: 2.400 local terms energy: -587.480648 where: bonds (distance) C4'-P energy: -100.986 bonds (distance) P-C4' energy: -98.610 flat angles C4'-P-C4' energy: -123.215 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -167.716 Dist. restrs. and SS energy: 8.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1869.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.223713 (E_RNA) where: Base-Base interactions energy: -1280.416 where: short stacking energy: -539.741 Base-Backbone interact. energy: -0.361 local terms energy: -601.447509 where: bonds (distance) C4'-P energy: -111.562 bonds (distance) P-C4' energy: -127.913 flat angles C4'-P-C4' energy: -121.290 flat angles P-C4'-P energy: -81.885 tors. eta vs tors. theta energy: -158.798 Dist. restrs. and SS energy: 12.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1767.185635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.185635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.834685 (E_RNA) where: Base-Base interactions energy: -1257.732 where: short stacking energy: -517.862 Base-Backbone interact. energy: -2.873 local terms energy: -515.228967 where: bonds (distance) C4'-P energy: -96.182 bonds (distance) P-C4' energy: -117.763 flat angles C4'-P-C4' energy: -92.879 flat angles P-C4'-P energy: -66.831 tors. eta vs tors. theta energy: -141.575 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1616.408416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.408416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.602555 (E_RNA) where: Base-Base interactions energy: -1114.827 where: short stacking energy: -479.790 Base-Backbone interact. energy: -1.371 local terms energy: -528.404546 where: bonds (distance) C4'-P energy: -109.874 bonds (distance) P-C4' energy: -107.869 flat angles C4'-P-C4' energy: -113.951 flat angles P-C4'-P energy: -65.411 tors. eta vs tors. theta energy: -131.300 Dist. restrs. and SS energy: 28.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2406.485762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.065722 (E_RNA) where: Base-Base interactions energy: -1661.277 where: short stacking energy: -722.877 Base-Backbone interact. energy: -2.396 local terms energy: -749.392833 where: bonds (distance) C4'-P energy: -125.941 bonds (distance) P-C4' energy: -140.458 flat angles C4'-P-C4' energy: -158.637 flat angles P-C4'-P energy: -108.620 tors. eta vs tors. theta energy: -215.736 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2357.584745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.584745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.368142 (E_RNA) where: Base-Base interactions energy: -1625.546 where: short stacking energy: -710.668 Base-Backbone interact. energy: -3.174 local terms energy: -738.647369 where: bonds (distance) C4'-P energy: -126.736 bonds (distance) P-C4' energy: -144.670 flat angles C4'-P-C4' energy: -141.886 flat angles P-C4'-P energy: -98.137 tors. eta vs tors. theta energy: -227.218 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2252.215904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.215904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.339739 (E_RNA) where: Base-Base interactions energy: -1586.072 where: short stacking energy: -702.308 Base-Backbone interact. energy: -1.851 local terms energy: -670.416617 where: bonds (distance) C4'-P energy: -101.053 bonds (distance) P-C4' energy: -106.671 flat angles C4'-P-C4' energy: -146.992 flat angles P-C4'-P energy: -103.462 tors. eta vs tors. theta energy: -212.238 Dist. restrs. and SS energy: 6.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2146.791104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.791104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.716989 (E_RNA) where: Base-Base interactions energy: -1494.354 where: short stacking energy: -677.643 Base-Backbone interact. energy: -1.979 local terms energy: -655.383956 where: bonds (distance) C4'-P energy: -119.489 bonds (distance) P-C4' energy: -99.003 flat angles C4'-P-C4' energy: -141.521 flat angles P-C4'-P energy: -98.238 tors. eta vs tors. theta energy: -197.133 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2035.880402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.880402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.916652 (E_RNA) where: Base-Base interactions energy: -1427.330 where: short stacking energy: -608.427 Base-Backbone interact. energy: 6.594 local terms energy: -622.180316 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -110.973 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -98.048 tors. eta vs tors. theta energy: -164.543 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1984.339101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.339101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.297961 (E_RNA) where: Base-Base interactions energy: -1363.380 where: short stacking energy: -605.063 Base-Backbone interact. energy: 0.902 local terms energy: -628.820090 where: bonds (distance) C4'-P energy: -105.100 bonds (distance) P-C4' energy: -124.796 flat angles C4'-P-C4' energy: -131.169 flat angles P-C4'-P energy: -92.382 tors. eta vs tors. theta energy: -175.373 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2008.221282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.221282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.879825 (E_RNA) where: Base-Base interactions energy: -1393.848 where: short stacking energy: -622.645 Base-Backbone interact. energy: 0.856 local terms energy: -627.887614 where: bonds (distance) C4'-P energy: -99.847 bonds (distance) P-C4' energy: -121.509 flat angles C4'-P-C4' energy: -134.875 flat angles P-C4'-P energy: -87.816 tors. eta vs tors. theta energy: -183.841 Dist. restrs. and SS energy: 12.659 (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: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1835.866865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.866865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.004699 (E_RNA) where: Base-Base interactions energy: -1309.533 where: short stacking energy: -559.329 Base-Backbone interact. energy: 3.915 local terms energy: -544.386527 where: bonds (distance) C4'-P energy: -105.105 bonds (distance) P-C4' energy: -102.119 flat angles C4'-P-C4' energy: -123.806 flat angles P-C4'-P energy: -62.228 tors. eta vs tors. theta energy: -151.129 Dist. restrs. and SS energy: 14.138 (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: 299 Temperature: 1.300000 Total energy: -1768.780606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.780606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.775483 (E_RNA) where: Base-Base interactions energy: -1235.879 where: short stacking energy: -530.495 Base-Backbone interact. energy: -3.281 local terms energy: -533.614701 where: bonds (distance) C4'-P energy: -91.043 bonds (distance) P-C4' energy: -91.069 flat angles C4'-P-C4' energy: -126.778 flat angles P-C4'-P energy: -79.171 tors. eta vs tors. theta energy: -145.553 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1602.874736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.874736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.236663 (E_RNA) where: Base-Base interactions energy: -1135.444 where: short stacking energy: -458.968 Base-Backbone interact. energy: 4.082 local terms energy: -486.874725 where: bonds (distance) C4'-P energy: -94.716 bonds (distance) P-C4' energy: -109.158 flat angles C4'-P-C4' energy: -91.418 flat angles P-C4'-P energy: -74.225 tors. eta vs tors. theta energy: -117.358 Dist. restrs. and SS energy: 15.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2388.498869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.498869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.802498 (E_RNA) where: Base-Base interactions energy: -1677.287 where: short stacking energy: -708.412 Base-Backbone interact. energy: -2.726 local terms energy: -714.789424 where: bonds (distance) C4'-P energy: -134.282 bonds (distance) P-C4' energy: -127.683 flat angles C4'-P-C4' energy: -146.347 flat angles P-C4'-P energy: -97.179 tors. eta vs tors. theta energy: -209.299 Dist. restrs. and SS energy: 6.304 (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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2337.534640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.534640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.366425 (E_RNA) where: Base-Base interactions energy: -1653.373 where: short stacking energy: -720.613 Base-Backbone interact. energy: 0.909 local terms energy: -695.902453 where: bonds (distance) C4'-P energy: -112.634 bonds (distance) P-C4' energy: -117.985 flat angles C4'-P-C4' energy: -139.440 flat angles P-C4'-P energy: -101.312 tors. eta vs tors. theta energy: -224.531 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: 3, replica: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2224.621186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.621186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.943683 (E_RNA) where: Base-Base interactions energy: -1555.877 where: short stacking energy: -688.827 Base-Backbone interact. energy: -1.748 local terms energy: -672.318635 where: bonds (distance) C4'-P energy: -107.428 bonds (distance) P-C4' energy: -117.264 flat angles C4'-P-C4' energy: -139.377 flat angles P-C4'-P energy: -93.642 tors. eta vs tors. theta energy: -214.607 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2168.355138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.355138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.131071 (E_RNA) where: Base-Base interactions energy: -1514.463 where: short stacking energy: -646.077 Base-Backbone interact. energy: -0.795 local terms energy: -662.873468 where: bonds (distance) C4'-P energy: -117.690 bonds (distance) P-C4' energy: -125.166 flat angles C4'-P-C4' energy: -144.791 flat angles P-C4'-P energy: -82.444 tors. eta vs tors. theta energy: -192.782 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2032.279648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.279648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.497958 (E_RNA) where: Base-Base interactions energy: -1424.193 where: short stacking energy: -599.082 Base-Backbone interact. energy: -0.483 local terms energy: -617.821670 where: bonds (distance) C4'-P energy: -105.491 bonds (distance) P-C4' energy: -114.556 flat angles C4'-P-C4' energy: -146.848 flat angles P-C4'-P energy: -77.015 tors. eta vs tors. theta energy: -173.912 Dist. restrs. and SS energy: 10.218 (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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1943.042908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.042908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.709141 (E_RNA) where: Base-Base interactions energy: -1347.984 where: short stacking energy: -581.223 Base-Backbone interact. energy: 0.557 local terms energy: -602.281598 where: bonds (distance) C4'-P energy: -90.826 bonds (distance) P-C4' energy: -125.523 flat angles C4'-P-C4' energy: -133.747 flat angles P-C4'-P energy: -80.416 tors. eta vs tors. theta energy: -171.770 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1961.137242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.137242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.140013 (E_RNA) where: Base-Base interactions energy: -1360.122 where: short stacking energy: -573.066 Base-Backbone interact. energy: -1.131 local terms energy: -604.886918 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -123.496 flat angles C4'-P-C4' energy: -124.609 flat angles P-C4'-P energy: -71.899 tors. eta vs tors. theta energy: -174.355 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: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1913.560619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.560619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.852894 (E_RNA) where: Base-Base interactions energy: -1345.270 where: short stacking energy: -571.927 Base-Backbone interact. energy: -2.775 local terms energy: -571.807882 where: bonds (distance) C4'-P energy: -98.622 bonds (distance) P-C4' energy: -104.789 flat angles C4'-P-C4' energy: -127.309 flat angles P-C4'-P energy: -76.074 tors. eta vs tors. theta energy: -165.014 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1776.495900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.495900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.199516 (E_RNA) where: Base-Base interactions energy: -1279.838 where: short stacking energy: -522.134 Base-Backbone interact. energy: -2.017 local terms energy: -507.344471 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -91.750 flat angles C4'-P-C4' energy: -114.002 flat angles P-C4'-P energy: -59.285 tors. eta vs tors. theta energy: -159.478 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: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1569.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.081680 (E_RNA) where: Base-Base interactions energy: -1108.490 where: short stacking energy: -455.037 Base-Backbone interact. energy: -1.960 local terms energy: -480.631440 where: bonds (distance) C4'-P energy: -90.350 bonds (distance) P-C4' energy: -110.641 flat angles C4'-P-C4' energy: -114.154 flat angles P-C4'-P energy: -58.623 tors. eta vs tors. theta energy: -106.864 Dist. restrs. and SS energy: 21.522 (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: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2367.723558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.723558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.390128 (E_RNA) where: Base-Base interactions energy: -1657.914 where: short stacking energy: -705.189 Base-Backbone interact. energy: -2.840 local terms energy: -715.636389 where: bonds (distance) C4'-P energy: -120.014 bonds (distance) P-C4' energy: -142.392 flat angles C4'-P-C4' energy: -156.190 flat angles P-C4'-P energy: -87.480 tors. eta vs tors. theta energy: -209.561 Dist. restrs. and SS energy: 8.667 (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: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2322.425683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.425683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.887694 (E_RNA) where: Base-Base interactions energy: -1607.564 where: short stacking energy: -708.407 Base-Backbone interact. energy: -3.230 local terms energy: -720.094359 where: bonds (distance) C4'-P energy: -133.751 bonds (distance) P-C4' energy: -126.704 flat angles C4'-P-C4' energy: -157.393 flat angles P-C4'-P energy: -89.855 tors. eta vs tors. theta energy: -212.391 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: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2224.558907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.558907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.291793 (E_RNA) where: Base-Base interactions energy: -1525.476 where: short stacking energy: -683.276 Base-Backbone interact. energy: 2.081 local terms energy: -704.896299 where: bonds (distance) C4'-P energy: -118.870 bonds (distance) P-C4' energy: -120.141 flat angles C4'-P-C4' energy: -147.751 flat angles P-C4'-P energy: -103.316 tors. eta vs tors. theta energy: -214.818 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2155.075931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.075931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.776860 (E_RNA) where: Base-Base interactions energy: -1510.848 where: short stacking energy: -658.542 Base-Backbone interact. energy: 6.207 local terms energy: -658.136717 where: bonds (distance) C4'-P energy: -103.143 bonds (distance) P-C4' energy: -126.574 flat angles C4'-P-C4' energy: -141.337 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -197.490 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2047.120789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.120789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.624852 (E_RNA) where: Base-Base interactions energy: -1429.553 where: short stacking energy: -629.299 Base-Backbone interact. energy: -1.028 local terms energy: -624.043349 where: bonds (distance) C4'-P energy: -112.293 bonds (distance) P-C4' energy: -125.291 flat angles C4'-P-C4' energy: -127.287 flat angles P-C4'-P energy: -86.783 tors. eta vs tors. theta energy: -172.389 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: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1992.213167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.213167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.137715 (E_RNA) where: Base-Base interactions energy: -1381.445 where: short stacking energy: -566.309 Base-Backbone interact. energy: 0.177 local terms energy: -619.870021 where: bonds (distance) C4'-P energy: -107.250 bonds (distance) P-C4' energy: -124.484 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -82.840 tors. eta vs tors. theta energy: -173.566 Dist. restrs. and SS energy: 8.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1882.697869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.697869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.085481 (E_RNA) where: Base-Base interactions energy: -1333.456 where: short stacking energy: -564.730 Base-Backbone interact. energy: 4.094 local terms energy: -559.723030 where: bonds (distance) C4'-P energy: -99.460 bonds (distance) P-C4' energy: -113.049 flat angles C4'-P-C4' energy: -121.374 flat angles P-C4'-P energy: -73.792 tors. eta vs tors. theta energy: -152.048 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: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1867.701696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.701696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.954714 (E_RNA) where: Base-Base interactions energy: -1293.177 where: short stacking energy: -543.648 Base-Backbone interact. energy: 1.105 local terms energy: -581.882956 where: bonds (distance) C4'-P energy: -93.254 bonds (distance) P-C4' energy: -124.989 flat angles C4'-P-C4' energy: -127.082 flat angles P-C4'-P energy: -80.383 tors. eta vs tors. theta energy: -156.175 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1763.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.411398 (E_RNA) where: Base-Base interactions energy: -1233.854 where: short stacking energy: -530.569 Base-Backbone interact. energy: 0.356 local terms energy: -543.912647 where: bonds (distance) C4'-P energy: -93.217 bonds (distance) P-C4' energy: -114.853 flat angles C4'-P-C4' energy: -117.161 flat angles P-C4'-P energy: -73.367 tors. eta vs tors. theta energy: -145.315 Dist. restrs. and SS energy: 13.755 (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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1585.012403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.012403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.947442 (E_RNA) where: Base-Base interactions energy: -1121.958 where: short stacking energy: -462.265 Base-Backbone interact. energy: -1.657 local terms energy: -485.332898 where: bonds (distance) C4'-P energy: -82.970 bonds (distance) P-C4' energy: -119.375 flat angles C4'-P-C4' energy: -101.032 flat angles P-C4'-P energy: -70.340 tors. eta vs tors. theta energy: -111.616 Dist. restrs. and SS energy: 23.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2363.125843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.125843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.975329 (E_RNA) where: Base-Base interactions energy: -1653.528 where: short stacking energy: -715.006 Base-Backbone interact. energy: 0.511 local terms energy: -719.959102 where: bonds (distance) C4'-P energy: -128.098 bonds (distance) P-C4' energy: -123.742 flat angles C4'-P-C4' energy: -150.196 flat angles P-C4'-P energy: -97.129 tors. eta vs tors. theta energy: -220.794 Dist. restrs. and SS energy: 9.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2309.209989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.209989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.908783 (E_RNA) where: Base-Base interactions energy: -1621.104 where: short stacking energy: -690.779 Base-Backbone interact. energy: -1.934 local terms energy: -694.870899 where: bonds (distance) C4'-P energy: -109.865 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -152.242 flat angles P-C4'-P energy: -97.735 tors. eta vs tors. theta energy: -205.959 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: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2193.239237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.239237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.803728 (E_RNA) where: Base-Base interactions energy: -1511.919 where: short stacking energy: -671.648 Base-Backbone interact. energy: -2.944 local terms energy: -681.940641 where: bonds (distance) C4'-P energy: -118.912 bonds (distance) P-C4' energy: -113.143 flat angles C4'-P-C4' energy: -140.271 flat angles P-C4'-P energy: -111.278 tors. eta vs tors. theta energy: -198.337 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2129.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.830127 (E_RNA) where: Base-Base interactions energy: -1499.431 where: short stacking energy: -663.155 Base-Backbone interact. energy: -1.904 local terms energy: -637.494224 where: bonds (distance) C4'-P energy: -125.166 bonds (distance) P-C4' energy: -107.798 flat angles C4'-P-C4' energy: -119.249 flat angles P-C4'-P energy: -92.550 tors. eta vs tors. theta energy: -192.731 Dist. restrs. and SS energy: 9.209 (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: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2106.054942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.054942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.652883 (E_RNA) where: Base-Base interactions energy: -1452.514 where: short stacking energy: -634.963 Base-Backbone interact. energy: 3.228 local terms energy: -669.366622 where: bonds (distance) C4'-P energy: -121.383 bonds (distance) P-C4' energy: -124.543 flat angles C4'-P-C4' energy: -126.355 flat angles P-C4'-P energy: -104.936 tors. eta vs tors. theta energy: -192.150 Dist. restrs. and SS energy: 12.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2007.393348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.393348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.754304 (E_RNA) where: Base-Base interactions energy: -1420.838 where: short stacking energy: -613.580 Base-Backbone interact. energy: -0.849 local terms energy: -592.067364 where: bonds (distance) C4'-P energy: -99.158 bonds (distance) P-C4' energy: -98.393 flat angles C4'-P-C4' energy: -127.604 flat angles P-C4'-P energy: -86.347 tors. eta vs tors. theta energy: -180.565 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1883.726006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.726006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.417923 (E_RNA) where: Base-Base interactions energy: -1291.695 where: short stacking energy: -544.424 Base-Backbone interact. energy: -2.414 local terms energy: -594.308892 where: bonds (distance) C4'-P energy: -111.071 bonds (distance) P-C4' energy: -122.268 flat angles C4'-P-C4' energy: -124.532 flat angles P-C4'-P energy: -81.644 tors. eta vs tors. theta energy: -154.793 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1793.379962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.379962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.665416 (E_RNA) where: Base-Base interactions energy: -1268.079 where: short stacking energy: -523.928 Base-Backbone interact. energy: -1.924 local terms energy: -538.662414 where: bonds (distance) C4'-P energy: -96.983 bonds (distance) P-C4' energy: -84.704 flat angles C4'-P-C4' energy: -132.672 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -143.992 Dist. restrs. and SS energy: 15.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1794.254760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.254760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.288759 (E_RNA) where: Base-Base interactions energy: -1295.779 where: short stacking energy: -540.250 Base-Backbone interact. energy: -0.409 local terms energy: -512.100880 where: bonds (distance) C4'-P energy: -99.261 bonds (distance) P-C4' energy: -96.611 flat angles C4'-P-C4' energy: -104.425 flat angles P-C4'-P energy: -65.896 tors. eta vs tors. theta energy: -145.908 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1599.101418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.101418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.379089 (E_RNA) where: Base-Base interactions energy: -1160.481 where: short stacking energy: -470.718 Base-Backbone interact. energy: 1.600 local terms energy: -454.498385 where: bonds (distance) C4'-P energy: -89.705 bonds (distance) P-C4' energy: -93.684 flat angles C4'-P-C4' energy: -107.463 flat angles P-C4'-P energy: -53.978 tors. eta vs tors. theta energy: -109.667 Dist. restrs. and SS energy: 14.278 (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: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2393.441726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.441726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.704676 (E_RNA) where: Base-Base interactions energy: -1647.063 where: short stacking energy: -720.406 Base-Backbone interact. energy: -3.552 local terms energy: -752.090180 where: bonds (distance) C4'-P energy: -130.020 bonds (distance) P-C4' energy: -131.625 flat angles C4'-P-C4' energy: -155.531 flat angles P-C4'-P energy: -111.776 tors. eta vs tors. theta energy: -223.138 Dist. restrs. and SS energy: 9.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2346.209351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.209351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.818567 (E_RNA) where: Base-Base interactions energy: -1628.643 where: short stacking energy: -695.491 Base-Backbone interact. energy: -1.132 local terms energy: -723.044123 where: bonds (distance) C4'-P energy: -133.396 bonds (distance) P-C4' energy: -121.135 flat angles C4'-P-C4' energy: -151.396 flat angles P-C4'-P energy: -99.417 tors. eta vs tors. theta energy: -217.700 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2217.995655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.995655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.769133 (E_RNA) where: Base-Base interactions energy: -1562.513 where: short stacking energy: -665.736 Base-Backbone interact. energy: -3.082 local terms energy: -658.174108 where: bonds (distance) C4'-P energy: -120.117 bonds (distance) P-C4' energy: -119.020 flat angles C4'-P-C4' energy: -147.473 flat angles P-C4'-P energy: -71.461 tors. eta vs tors. theta energy: -200.103 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2168.144380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.144380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.681941 (E_RNA) where: Base-Base interactions energy: -1492.273 where: short stacking energy: -653.813 Base-Backbone interact. energy: -3.554 local terms energy: -680.854644 where: bonds (distance) C4'-P energy: -113.826 bonds (distance) P-C4' energy: -114.231 flat angles C4'-P-C4' energy: -147.230 flat angles P-C4'-P energy: -109.343 tors. eta vs tors. theta energy: -196.225 Dist. restrs. and SS energy: 8.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -2078.382060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.382060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.554261 (E_RNA) where: Base-Base interactions energy: -1444.679 where: short stacking energy: -612.822 Base-Backbone interact. energy: -1.760 local terms energy: -641.115558 where: bonds (distance) C4'-P energy: -112.671 bonds (distance) P-C4' energy: -110.869 flat angles C4'-P-C4' energy: -148.156 flat angles P-C4'-P energy: -83.286 tors. eta vs tors. theta energy: -186.134 Dist. restrs. and SS energy: 9.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2065.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.978038 (E_RNA) where: Base-Base interactions energy: -1465.910 where: short stacking energy: -610.620 Base-Backbone interact. energy: 6.856 local terms energy: -615.924170 where: bonds (distance) C4'-P energy: -99.226 bonds (distance) P-C4' energy: -115.934 flat angles C4'-P-C4' energy: -134.140 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -185.945 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1933.070442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.070442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.568644 (E_RNA) where: Base-Base interactions energy: -1361.711 where: short stacking energy: -590.668 Base-Backbone interact. energy: 1.487 local terms energy: -584.344803 where: bonds (distance) C4'-P energy: -98.725 bonds (distance) P-C4' energy: -108.716 flat angles C4'-P-C4' energy: -128.255 flat angles P-C4'-P energy: -84.013 tors. eta vs tors. theta energy: -164.636 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1779.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.148513 (E_RNA) where: Base-Base interactions energy: -1250.111 where: short stacking energy: -534.689 Base-Backbone interact. energy: 1.456 local terms energy: -544.493892 where: bonds (distance) C4'-P energy: -96.414 bonds (distance) P-C4' energy: -108.318 flat angles C4'-P-C4' energy: -114.840 flat angles P-C4'-P energy: -71.540 tors. eta vs tors. theta energy: -153.381 Dist. restrs. and SS energy: 13.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1779.336656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.336656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.924884 (E_RNA) where: Base-Base interactions energy: -1245.203 where: short stacking energy: -500.160 Base-Backbone interact. energy: -2.879 local terms energy: -545.842897 where: bonds (distance) C4'-P energy: -98.217 bonds (distance) P-C4' energy: -109.930 flat angles C4'-P-C4' energy: -129.058 flat angles P-C4'-P energy: -66.948 tors. eta vs tors. theta energy: -141.688 Dist. restrs. and SS energy: 14.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1596.704295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.704295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.103289 (E_RNA) where: Base-Base interactions energy: -1120.109 where: short stacking energy: -469.265 Base-Backbone interact. energy: 4.457 local terms energy: -489.450882 where: bonds (distance) C4'-P energy: -84.400 bonds (distance) P-C4' energy: -110.661 flat angles C4'-P-C4' energy: -107.854 flat angles P-C4'-P energy: -61.638 tors. eta vs tors. theta energy: -124.898 Dist. restrs. and SS energy: 8.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2368.847203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.847203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.804033 (E_RNA) where: Base-Base interactions energy: -1641.396 where: short stacking energy: -726.915 Base-Backbone interact. energy: -1.514 local terms energy: -734.893935 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -128.458 flat angles C4'-P-C4' energy: -146.371 flat angles P-C4'-P energy: -109.367 tors. eta vs tors. theta energy: -222.722 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2317.583358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.583358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.286190 (E_RNA) where: Base-Base interactions energy: -1626.040 where: short stacking energy: -682.970 Base-Backbone interact. energy: 0.138 local terms energy: -699.383401 where: bonds (distance) C4'-P energy: -119.625 bonds (distance) P-C4' energy: -125.509 flat angles C4'-P-C4' energy: -148.831 flat angles P-C4'-P energy: -90.186 tors. eta vs tors. theta energy: -215.232 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2204.287097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.287097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.641811 (E_RNA) where: Base-Base interactions energy: -1526.553 where: short stacking energy: -668.069 Base-Backbone interact. energy: -0.369 local terms energy: -685.719218 where: bonds (distance) C4'-P energy: -111.045 bonds (distance) P-C4' energy: -131.045 flat angles C4'-P-C4' energy: -139.720 flat angles P-C4'-P energy: -99.426 tors. eta vs tors. theta energy: -204.483 Dist. restrs. and SS energy: 8.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2130.729089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.865260 (E_RNA) where: Base-Base interactions energy: -1484.104 where: short stacking energy: -628.350 Base-Backbone interact. energy: -1.982 local terms energy: -651.778995 where: bonds (distance) C4'-P energy: -119.918 bonds (distance) P-C4' energy: -116.745 flat angles C4'-P-C4' energy: -146.835 flat angles P-C4'-P energy: -81.371 tors. eta vs tors. theta energy: -186.911 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2029.950793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.950793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.600066 (E_RNA) where: Base-Base interactions energy: -1418.442 where: short stacking energy: -613.824 Base-Backbone interact. energy: -3.019 local terms energy: -618.138390 where: bonds (distance) C4'-P energy: -108.762 bonds (distance) P-C4' energy: -118.112 flat angles C4'-P-C4' energy: -127.448 flat angles P-C4'-P energy: -87.142 tors. eta vs tors. theta energy: -176.674 Dist. restrs. and SS energy: 9.649 (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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2053.119722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.119722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.557836 (E_RNA) where: Base-Base interactions energy: -1429.544 where: short stacking energy: -633.272 Base-Backbone interact. energy: 0.316 local terms energy: -632.329967 where: bonds (distance) C4'-P energy: -112.305 bonds (distance) P-C4' energy: -99.734 flat angles C4'-P-C4' energy: -137.953 flat angles P-C4'-P energy: -83.204 tors. eta vs tors. theta energy: -199.134 Dist. restrs. and SS energy: 8.438 (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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1920.856128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.856128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.414638 (E_RNA) where: Base-Base interactions energy: -1335.080 where: short stacking energy: -581.386 Base-Backbone interact. energy: 0.550 local terms energy: -596.884811 where: bonds (distance) C4'-P energy: -103.570 bonds (distance) P-C4' energy: -104.286 flat angles C4'-P-C4' energy: -137.894 flat angles P-C4'-P energy: -73.650 tors. eta vs tors. theta energy: -177.485 Dist. restrs. and SS energy: 10.559 (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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1834.269744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.269744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.650201 (E_RNA) where: Base-Base interactions energy: -1283.699 where: short stacking energy: -541.002 Base-Backbone interact. energy: -2.963 local terms energy: -556.987947 where: bonds (distance) C4'-P energy: -113.301 bonds (distance) P-C4' energy: -102.907 flat angles C4'-P-C4' energy: -119.368 flat angles P-C4'-P energy: -72.890 tors. eta vs tors. theta energy: -148.522 Dist. restrs. and SS energy: 9.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1784.586334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.586334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.048821 (E_RNA) where: Base-Base interactions energy: -1261.371 where: short stacking energy: -527.358 Base-Backbone interact. energy: -1.394 local terms energy: -532.284535 where: bonds (distance) C4'-P energy: -104.012 bonds (distance) P-C4' energy: -86.061 flat angles C4'-P-C4' energy: -119.379 flat angles P-C4'-P energy: -65.599 tors. eta vs tors. theta energy: -157.233 Dist. restrs. and SS energy: 10.462 (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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1618.688288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.688288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.011716 (E_RNA) where: Base-Base interactions energy: -1177.181 where: short stacking energy: -459.719 Base-Backbone interact. energy: 1.464 local terms energy: -458.295573 where: bonds (distance) C4'-P energy: -92.714 bonds (distance) P-C4' energy: -108.278 flat angles C4'-P-C4' energy: -103.966 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -113.929 Dist. restrs. and SS energy: 15.323 (S_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: 305 Temperature: 0.900000 Total energy: -2354.402232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.402232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.079900 (E_RNA) where: Base-Base interactions energy: -1631.677 where: short stacking energy: -720.569 Base-Backbone interact. energy: -2.408 local terms energy: -728.994582 where: bonds (distance) C4'-P energy: -133.591 bonds (distance) P-C4' energy: -127.257 flat angles C4'-P-C4' energy: -144.395 flat angles P-C4'-P energy: -99.507 tors. eta vs tors. theta energy: -224.245 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2335.851084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.851084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.372863 (E_RNA) where: Base-Base interactions energy: -1633.451 where: short stacking energy: -713.256 Base-Backbone interact. energy: -2.182 local terms energy: -706.740345 where: bonds (distance) C4'-P energy: -122.111 bonds (distance) P-C4' energy: -131.175 flat angles C4'-P-C4' energy: -131.325 flat angles P-C4'-P energy: -108.730 tors. eta vs tors. theta energy: -213.400 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: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2227.129759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.129759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.507894 (E_RNA) where: Base-Base interactions energy: -1550.893 where: short stacking energy: -668.586 Base-Backbone interact. energy: -3.018 local terms energy: -678.596535 where: bonds (distance) C4'-P energy: -118.428 bonds (distance) P-C4' energy: -127.681 flat angles C4'-P-C4' energy: -150.823 flat angles P-C4'-P energy: -80.804 tors. eta vs tors. theta energy: -200.862 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2143.535503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.535503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.515175 (E_RNA) where: Base-Base interactions energy: -1488.973 where: short stacking energy: -657.622 Base-Backbone interact. energy: -1.888 local terms energy: -661.653939 where: bonds (distance) C4'-P energy: -119.329 bonds (distance) P-C4' energy: -110.910 flat angles C4'-P-C4' energy: -141.909 flat angles P-C4'-P energy: -95.211 tors. eta vs tors. theta energy: -194.295 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2040.873135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.873135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.475696 (E_RNA) where: Base-Base interactions energy: -1452.472 where: short stacking energy: -610.714 Base-Backbone interact. energy: -1.700 local terms energy: -594.303636 where: bonds (distance) C4'-P energy: -114.595 bonds (distance) P-C4' energy: -97.543 flat angles C4'-P-C4' energy: -129.400 flat angles P-C4'-P energy: -80.968 tors. eta vs tors. theta energy: -171.798 Dist. restrs. and SS energy: 7.603 (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: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2037.255134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.255134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.354073 (E_RNA) where: Base-Base interactions energy: -1413.642 where: short stacking energy: -619.518 Base-Backbone interact. energy: -1.996 local terms energy: -628.715399 where: bonds (distance) C4'-P energy: -102.786 bonds (distance) P-C4' energy: -114.724 flat angles C4'-P-C4' energy: -134.234 flat angles P-C4'-P energy: -82.589 tors. eta vs tors. theta energy: -194.383 Dist. restrs. and SS energy: 7.099 (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: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1921.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.196025 (E_RNA) where: Base-Base interactions energy: -1347.538 where: short stacking energy: -578.063 Base-Backbone interact. energy: -2.346 local terms energy: -576.311649 where: bonds (distance) C4'-P energy: -99.152 bonds (distance) P-C4' energy: -124.946 flat angles C4'-P-C4' energy: -113.503 flat angles P-C4'-P energy: -80.923 tors. eta vs tors. theta energy: -157.788 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1784.137622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.137622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.083377 (E_RNA) where: Base-Base interactions energy: -1250.514 where: short stacking energy: -523.660 Base-Backbone interact. energy: -0.893 local terms energy: -544.676322 where: bonds (distance) C4'-P energy: -87.948 bonds (distance) P-C4' energy: -115.146 flat angles C4'-P-C4' energy: -113.885 flat angles P-C4'-P energy: -88.111 tors. eta vs tors. theta energy: -139.586 Dist. restrs. and SS energy: 11.946 (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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1746.584673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.584673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.814819 (E_RNA) where: Base-Base interactions energy: -1236.629 where: short stacking energy: -508.427 Base-Backbone interact. energy: 2.696 local terms energy: -524.881926 where: bonds (distance) C4'-P energy: -102.274 bonds (distance) P-C4' energy: -116.336 flat angles C4'-P-C4' energy: -122.074 flat angles P-C4'-P energy: -54.238 tors. eta vs tors. theta energy: -129.960 Dist. restrs. and SS energy: 12.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1611.868658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.868658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.629538 (E_RNA) where: Base-Base interactions energy: -1138.655 where: short stacking energy: -460.154 Base-Backbone interact. energy: -3.801 local terms energy: -489.173521 where: bonds (distance) C4'-P energy: -94.781 bonds (distance) P-C4' energy: -90.124 flat angles C4'-P-C4' energy: -116.525 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -119.655 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2343.276091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.276091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.306135 (E_RNA) where: Base-Base interactions energy: -1628.793 where: short stacking energy: -703.027 Base-Backbone interact. energy: -2.313 local terms energy: -721.199469 where: bonds (distance) C4'-P energy: -126.568 bonds (distance) P-C4' energy: -122.223 flat angles C4'-P-C4' energy: -151.134 flat angles P-C4'-P energy: -101.811 tors. eta vs tors. theta energy: -219.464 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2332.170433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.170433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.844327 (E_RNA) where: Base-Base interactions energy: -1627.614 where: short stacking energy: -707.140 Base-Backbone interact. energy: -1.727 local terms energy: -709.503613 where: bonds (distance) C4'-P energy: -119.863 bonds (distance) P-C4' energy: -118.575 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -86.973 tors. eta vs tors. theta energy: -227.007 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2213.243088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.243088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.505982 (E_RNA) where: Base-Base interactions energy: -1534.630 where: short stacking energy: -686.645 Base-Backbone interact. energy: -1.722 local terms energy: -683.154373 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -123.599 flat angles C4'-P-C4' energy: -134.697 flat angles P-C4'-P energy: -101.119 tors. eta vs tors. theta energy: -207.919 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2130.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.772972 (E_RNA) where: Base-Base interactions energy: -1491.017 where: short stacking energy: -643.187 Base-Backbone interact. energy: -0.579 local terms energy: -645.176553 where: bonds (distance) C4'-P energy: -127.107 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -128.681 flat angles P-C4'-P energy: -75.464 tors. eta vs tors. theta energy: -185.584 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2114.412686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.412686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.721317 (E_RNA) where: Base-Base interactions energy: -1483.607 where: short stacking energy: -635.181 Base-Backbone interact. energy: -1.874 local terms energy: -632.240810 where: bonds (distance) C4'-P energy: -114.678 bonds (distance) P-C4' energy: -101.892 flat angles C4'-P-C4' energy: -144.553 flat angles P-C4'-P energy: -80.205 tors. eta vs tors. theta energy: -190.913 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2014.269622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.269622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.685237 (E_RNA) where: Base-Base interactions energy: -1434.859 where: short stacking energy: -626.842 Base-Backbone interact. energy: -3.001 local terms energy: -584.825055 where: bonds (distance) C4'-P energy: -97.608 bonds (distance) P-C4' energy: -108.240 flat angles C4'-P-C4' energy: -124.091 flat angles P-C4'-P energy: -78.388 tors. eta vs tors. theta energy: -176.499 Dist. restrs. and SS energy: 8.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1917.899073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.899073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.523257 (E_RNA) where: Base-Base interactions energy: -1344.580 where: short stacking energy: -561.468 Base-Backbone interact. energy: 1.655 local terms energy: -583.598340 where: bonds (distance) C4'-P energy: -110.956 bonds (distance) P-C4' energy: -118.125 flat angles C4'-P-C4' energy: -125.270 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -159.520 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1712.190400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.190400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.002917 (E_RNA) where: Base-Base interactions energy: -1210.560 where: short stacking energy: -498.589 Base-Backbone interact. energy: -0.932 local terms energy: -523.511203 where: bonds (distance) C4'-P energy: -108.957 bonds (distance) P-C4' energy: -91.609 flat angles C4'-P-C4' energy: -127.643 flat angles P-C4'-P energy: -69.405 tors. eta vs tors. theta energy: -125.897 Dist. restrs. and SS energy: 22.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1695.132335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.132335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.783853 (E_RNA) where: Base-Base interactions energy: -1198.430 where: short stacking energy: -494.640 Base-Backbone interact. energy: 0.400 local terms energy: -514.753003 where: bonds (distance) C4'-P energy: -94.110 bonds (distance) P-C4' energy: -105.001 flat angles C4'-P-C4' energy: -119.586 flat angles P-C4'-P energy: -70.840 tors. eta vs tors. theta energy: -125.216 Dist. restrs. and SS energy: 17.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1702.403813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.403813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.262750 (E_RNA) where: Base-Base interactions energy: -1185.454 where: short stacking energy: -505.853 Base-Backbone interact. energy: 2.051 local terms energy: -532.859915 where: bonds (distance) C4'-P energy: -88.835 bonds (distance) P-C4' energy: -117.135 flat angles C4'-P-C4' energy: -125.976 flat angles P-C4'-P energy: -60.897 tors. eta vs tors. theta energy: -140.017 Dist. restrs. and SS energy: 13.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2347.833334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.833334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.959027 (E_RNA) where: Base-Base interactions energy: -1636.179 where: short stacking energy: -720.112 Base-Backbone interact. energy: -2.179 local terms energy: -718.600517 where: bonds (distance) C4'-P energy: -111.193 bonds (distance) P-C4' energy: -141.891 flat angles C4'-P-C4' energy: -160.419 flat angles P-C4'-P energy: -89.386 tors. eta vs tors. theta energy: -215.712 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: 2, replica: 8 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2325.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.926507 (E_RNA) where: Base-Base interactions energy: -1625.276 where: short stacking energy: -701.699 Base-Backbone interact. energy: -1.542 local terms energy: -705.108107 where: bonds (distance) C4'-P energy: -128.186 bonds (distance) P-C4' energy: -125.505 flat angles C4'-P-C4' energy: -151.409 flat angles P-C4'-P energy: -90.618 tors. eta vs tors. theta energy: -209.390 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2185.473066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.473066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.178662 (E_RNA) where: Base-Base interactions energy: -1509.225 where: short stacking energy: -647.590 Base-Backbone interact. energy: -1.007 local terms energy: -680.946861 where: bonds (distance) C4'-P energy: -122.702 bonds (distance) P-C4' energy: -121.976 flat angles C4'-P-C4' energy: -139.964 flat angles P-C4'-P energy: -90.993 tors. eta vs tors. theta energy: -205.312 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: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2207.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.093854 (E_RNA) where: Base-Base interactions energy: -1521.736 where: short stacking energy: -677.940 Base-Backbone interact. energy: -1.506 local terms energy: -689.852010 where: bonds (distance) C4'-P energy: -135.567 bonds (distance) P-C4' energy: -111.858 flat angles C4'-P-C4' energy: -147.476 flat angles P-C4'-P energy: -84.806 tors. eta vs tors. theta energy: -210.145 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2059.588519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.588519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.525515 (E_RNA) where: Base-Base interactions energy: -1438.569 where: short stacking energy: -654.026 Base-Backbone interact. energy: -3.495 local terms energy: -624.461896 where: bonds (distance) C4'-P energy: -108.815 bonds (distance) P-C4' energy: -102.214 flat angles C4'-P-C4' energy: -126.896 flat angles P-C4'-P energy: -95.359 tors. eta vs tors. theta energy: -191.178 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1999.127248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.127248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.957539 (E_RNA) where: Base-Base interactions energy: -1402.555 where: short stacking energy: -589.079 Base-Backbone interact. energy: -0.654 local terms energy: -604.749097 where: bonds (distance) C4'-P energy: -98.744 bonds (distance) P-C4' energy: -118.450 flat angles C4'-P-C4' energy: -127.522 flat angles P-C4'-P energy: -90.561 tors. eta vs tors. theta energy: -169.472 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1927.437188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.437188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.514797 (E_RNA) where: Base-Base interactions energy: -1334.219 where: short stacking energy: -564.775 Base-Backbone interact. energy: 4.671 local terms energy: -604.966204 where: bonds (distance) C4'-P energy: -116.410 bonds (distance) P-C4' energy: -104.724 flat angles C4'-P-C4' energy: -127.779 flat angles P-C4'-P energy: -87.181 tors. eta vs tors. theta energy: -168.871 Dist. restrs. and SS energy: 7.078 (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: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1770.544076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.544076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.565658 (E_RNA) where: Base-Base interactions energy: -1243.579 where: short stacking energy: -524.211 Base-Backbone interact. energy: 3.378 local terms energy: -542.364044 where: bonds (distance) C4'-P energy: -99.487 bonds (distance) P-C4' energy: -111.206 flat angles C4'-P-C4' energy: -112.952 flat angles P-C4'-P energy: -73.588 tors. eta vs tors. theta energy: -145.131 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1738.142551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.142551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.282574 (E_RNA) where: Base-Base interactions energy: -1210.592 where: short stacking energy: -479.908 Base-Backbone interact. energy: 0.802 local terms energy: -539.492286 where: bonds (distance) C4'-P energy: -96.617 bonds (distance) P-C4' energy: -113.270 flat angles C4'-P-C4' energy: -136.201 flat angles P-C4'-P energy: -52.479 tors. eta vs tors. theta energy: -140.925 Dist. restrs. and SS energy: 11.140 (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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1654.161976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.161976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.419454 (E_RNA) where: Base-Base interactions energy: -1182.182 where: short stacking energy: -503.209 Base-Backbone interact. energy: 0.611 local terms energy: -478.847683 where: bonds (distance) C4'-P energy: -78.282 bonds (distance) P-C4' energy: -92.686 flat angles C4'-P-C4' energy: -102.245 flat angles P-C4'-P energy: -70.253 tors. eta vs tors. theta energy: -135.382 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2341.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.084267 (E_RNA) where: Base-Base interactions energy: -1619.008 where: short stacking energy: -716.774 Base-Backbone interact. energy: -3.979 local terms energy: -728.097070 where: bonds (distance) C4'-P energy: -118.858 bonds (distance) P-C4' energy: -135.879 flat angles C4'-P-C4' energy: -146.070 flat angles P-C4'-P energy: -105.931 tors. eta vs tors. theta energy: -221.359 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2300.753191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.753191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.390566 (E_RNA) where: Base-Base interactions energy: -1620.385 where: short stacking energy: -693.132 Base-Backbone interact. energy: -0.878 local terms energy: -685.128015 where: bonds (distance) C4'-P energy: -119.963 bonds (distance) P-C4' energy: -124.898 flat angles C4'-P-C4' energy: -141.468 flat angles P-C4'-P energy: -84.199 tors. eta vs tors. theta energy: -214.599 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: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2185.950113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.950113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.014820 (E_RNA) where: Base-Base interactions energy: -1524.016 where: short stacking energy: -667.290 Base-Backbone interact. energy: -1.065 local terms energy: -668.933634 where: bonds (distance) C4'-P energy: -117.152 bonds (distance) P-C4' energy: -116.923 flat angles C4'-P-C4' energy: -138.202 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -208.747 Dist. restrs. and SS energy: 8.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2137.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.282706 (E_RNA) where: Base-Base interactions energy: -1472.247 where: short stacking energy: -630.941 Base-Backbone interact. energy: -3.127 local terms energy: -668.909303 where: bonds (distance) C4'-P energy: -117.915 bonds (distance) P-C4' energy: -128.439 flat angles C4'-P-C4' energy: -142.610 flat angles P-C4'-P energy: -82.895 tors. eta vs tors. theta energy: -197.051 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: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2059.059434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.059434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.069297 (E_RNA) where: Base-Base interactions energy: -1444.388 where: short stacking energy: -626.476 Base-Backbone interact. energy: -3.033 local terms energy: -620.648405 where: bonds (distance) C4'-P energy: -118.134 bonds (distance) P-C4' energy: -95.122 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -75.695 tors. eta vs tors. theta energy: -188.016 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2001.954398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.954398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.462712 (E_RNA) where: Base-Base interactions energy: -1388.162 where: short stacking energy: -602.653 Base-Backbone interact. energy: -1.876 local terms energy: -617.424769 where: bonds (distance) C4'-P energy: -118.399 bonds (distance) P-C4' energy: -108.868 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -88.621 tors. eta vs tors. theta energy: -168.798 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1906.789494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.789494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.266508 (E_RNA) where: Base-Base interactions energy: -1331.483 where: short stacking energy: -587.129 Base-Backbone interact. energy: -0.353 local terms energy: -582.430393 where: bonds (distance) C4'-P energy: -114.668 bonds (distance) P-C4' energy: -100.041 flat angles C4'-P-C4' energy: -126.539 flat angles P-C4'-P energy: -73.465 tors. eta vs tors. theta energy: -167.717 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1797.544106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.544106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.694544 (E_RNA) where: Base-Base interactions energy: -1229.899 where: short stacking energy: -519.563 Base-Backbone interact. energy: 3.430 local terms energy: -579.226397 where: bonds (distance) C4'-P energy: -112.403 bonds (distance) P-C4' energy: -119.169 flat angles C4'-P-C4' energy: -119.091 flat angles P-C4'-P energy: -83.564 tors. eta vs tors. theta energy: -145.000 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1734.080987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.080987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.292177 (E_RNA) where: Base-Base interactions energy: -1224.763 where: short stacking energy: -530.492 Base-Backbone interact. energy: -0.769 local terms energy: -517.760856 where: bonds (distance) C4'-P energy: -88.882 bonds (distance) P-C4' energy: -88.284 flat angles C4'-P-C4' energy: -118.514 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -142.253 Dist. restrs. and SS energy: 9.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1661.796449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.796449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.004961 (E_RNA) where: Base-Base interactions energy: -1167.619 where: short stacking energy: -499.101 Base-Backbone interact. energy: -1.324 local terms energy: -507.061299 where: bonds (distance) C4'-P energy: -91.782 bonds (distance) P-C4' energy: -96.902 flat angles C4'-P-C4' energy: -110.476 flat angles P-C4'-P energy: -66.687 tors. eta vs tors. theta energy: -141.215 Dist. restrs. and SS energy: 14.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2353.356022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.356022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.975292 (E_RNA) where: Base-Base interactions energy: -1633.998 where: short stacking energy: -723.749 Base-Backbone interact. energy: -2.723 local terms energy: -727.254108 where: bonds (distance) C4'-P energy: -128.135 bonds (distance) P-C4' energy: -119.233 flat angles C4'-P-C4' energy: -150.607 flat angles P-C4'-P energy: -103.856 tors. eta vs tors. theta energy: -225.423 Dist. restrs. and SS energy: 10.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2335.491372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.491372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.650389 (E_RNA) where: Base-Base interactions energy: -1630.355 where: short stacking energy: -705.931 Base-Backbone interact. energy: -2.058 local terms energy: -709.236570 where: bonds (distance) C4'-P energy: -114.818 bonds (distance) P-C4' energy: -124.274 flat angles C4'-P-C4' energy: -155.858 flat angles P-C4'-P energy: -103.023 tors. eta vs tors. theta energy: -211.264 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: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2200.736382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.736382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.622368 (E_RNA) where: Base-Base interactions energy: -1525.010 where: short stacking energy: -676.156 Base-Backbone interact. energy: -1.704 local terms energy: -677.908735 where: bonds (distance) C4'-P energy: -91.625 bonds (distance) P-C4' energy: -133.661 flat angles C4'-P-C4' energy: -144.159 flat angles P-C4'-P energy: -101.876 tors. eta vs tors. theta energy: -206.588 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2145.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.711838 (E_RNA) where: Base-Base interactions energy: -1481.646 where: short stacking energy: -645.418 Base-Backbone interact. energy: 2.234 local terms energy: -670.299603 where: bonds (distance) C4'-P energy: -120.309 bonds (distance) P-C4' energy: -111.609 flat angles C4'-P-C4' energy: -131.344 flat angles P-C4'-P energy: -107.677 tors. eta vs tors. theta energy: -199.361 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2032.780545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.780545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.602038 (E_RNA) where: Base-Base interactions energy: -1423.467 where: short stacking energy: -589.085 Base-Backbone interact. energy: -3.582 local terms energy: -613.552957 where: bonds (distance) C4'-P energy: -113.081 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -138.633 flat angles P-C4'-P energy: -78.150 tors. eta vs tors. theta energy: -173.660 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1969.439011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.439011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.337796 (E_RNA) where: Base-Base interactions energy: -1375.218 where: short stacking energy: -597.881 Base-Backbone interact. energy: -3.294 local terms energy: -596.825561 where: bonds (distance) C4'-P energy: -98.929 bonds (distance) P-C4' energy: -110.428 flat angles C4'-P-C4' energy: -130.769 flat angles P-C4'-P energy: -69.789 tors. eta vs tors. theta energy: -186.910 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1911.024804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.024804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.796897 (E_RNA) where: Base-Base interactions energy: -1336.288 where: short stacking energy: -573.282 Base-Backbone interact. energy: -2.593 local terms energy: -577.915973 where: bonds (distance) C4'-P energy: -102.308 bonds (distance) P-C4' energy: -114.196 flat angles C4'-P-C4' energy: -118.597 flat angles P-C4'-P energy: -71.722 tors. eta vs tors. theta energy: -171.092 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: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1771.561539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.561539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.730039 (E_RNA) where: Base-Base interactions energy: -1233.095 where: short stacking energy: -520.425 Base-Backbone interact. energy: 5.857 local terms energy: -554.491481 where: bonds (distance) C4'-P energy: -111.506 bonds (distance) P-C4' energy: -100.993 flat angles C4'-P-C4' energy: -130.675 flat angles P-C4'-P energy: -71.466 tors. eta vs tors. theta energy: -139.851 Dist. restrs. and SS energy: 10.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1796.886841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.886841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.204772 (E_RNA) where: Base-Base interactions energy: -1258.346 where: short stacking energy: -505.163 Base-Backbone interact. energy: 0.918 local terms energy: -549.776611 where: bonds (distance) C4'-P energy: -113.145 bonds (distance) P-C4' energy: -84.596 flat angles C4'-P-C4' energy: -115.810 flat angles P-C4'-P energy: -81.032 tors. eta vs tors. theta energy: -155.194 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1628.608262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.608262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.574043 (E_RNA) where: Base-Base interactions energy: -1152.414 where: short stacking energy: -484.763 Base-Backbone interact. energy: 4.554 local terms energy: -492.714235 where: bonds (distance) C4'-P energy: -101.184 bonds (distance) P-C4' energy: -88.799 flat angles C4'-P-C4' energy: -102.834 flat angles P-C4'-P energy: -74.719 tors. eta vs tors. theta energy: -125.178 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: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2366.587527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.587527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.728816 (E_RNA) where: Base-Base interactions energy: -1671.290 where: short stacking energy: -733.573 Base-Backbone interact. energy: -1.475 local terms energy: -699.963476 where: bonds (distance) C4'-P energy: -118.846 bonds (distance) P-C4' energy: -125.669 flat angles C4'-P-C4' energy: -143.923 flat angles P-C4'-P energy: -88.828 tors. eta vs tors. theta energy: -222.698 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2330.294806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.294806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.461190 (E_RNA) where: Base-Base interactions energy: -1609.337 where: short stacking energy: -706.426 Base-Backbone interact. energy: -1.319 local terms energy: -728.805382 where: bonds (distance) C4'-P energy: -121.791 bonds (distance) P-C4' energy: -141.913 flat angles C4'-P-C4' energy: -144.261 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -229.075 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2203.313331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.313331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.576961 (E_RNA) where: Base-Base interactions energy: -1510.084 where: short stacking energy: -651.850 Base-Backbone interact. energy: -2.930 local terms energy: -695.562921 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -141.355 flat angles P-C4'-P energy: -92.108 tors. eta vs tors. theta energy: -207.370 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2152.979092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.979092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.502206 (E_RNA) where: Base-Base interactions energy: -1499.724 where: short stacking energy: -652.234 Base-Backbone interact. energy: -0.780 local terms energy: -656.998650 where: bonds (distance) C4'-P energy: -99.570 bonds (distance) P-C4' energy: -124.198 flat angles C4'-P-C4' energy: -139.618 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -196.188 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2063.126596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.126596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.977874 (E_RNA) where: Base-Base interactions energy: -1424.102 where: short stacking energy: -621.483 Base-Backbone interact. energy: -0.786 local terms energy: -646.090005 where: bonds (distance) C4'-P energy: -110.490 bonds (distance) P-C4' energy: -122.904 flat angles C4'-P-C4' energy: -143.745 flat angles P-C4'-P energy: -90.878 tors. eta vs tors. theta energy: -178.073 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2000.811497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.811497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.523119 (E_RNA) where: Base-Base interactions energy: -1394.808 where: short stacking energy: -592.458 Base-Backbone interact. energy: 2.726 local terms energy: -617.441204 where: bonds (distance) C4'-P energy: -111.089 bonds (distance) P-C4' energy: -108.866 flat angles C4'-P-C4' energy: -142.246 flat angles P-C4'-P energy: -83.913 tors. eta vs tors. theta energy: -171.327 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: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1888.346448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.346448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.397592 (E_RNA) where: Base-Base interactions energy: -1346.571 where: short stacking energy: -576.881 Base-Backbone interact. energy: 2.895 local terms energy: -552.721527 where: bonds (distance) C4'-P energy: -86.744 bonds (distance) P-C4' energy: -100.953 flat angles C4'-P-C4' energy: -129.047 flat angles P-C4'-P energy: -71.423 tors. eta vs tors. theta energy: -164.554 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1889.000168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.000168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.000594 (E_RNA) where: Base-Base interactions energy: -1330.039 where: short stacking energy: -560.388 Base-Backbone interact. energy: -0.875 local terms energy: -567.087055 where: bonds (distance) C4'-P energy: -108.963 bonds (distance) P-C4' energy: -105.025 flat angles C4'-P-C4' energy: -104.029 flat angles P-C4'-P energy: -83.275 tors. eta vs tors. theta energy: -165.795 Dist. restrs. and SS energy: 9.000 (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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1745.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.500947 (E_RNA) where: Base-Base interactions energy: -1228.125 where: short stacking energy: -515.261 Base-Backbone interact. energy: 1.465 local terms energy: -526.840843 where: bonds (distance) C4'-P energy: -95.882 bonds (distance) P-C4' energy: -95.839 flat angles C4'-P-C4' energy: -124.301 flat angles P-C4'-P energy: -64.571 tors. eta vs tors. theta energy: -146.247 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1627.269047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.269047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.176834 (E_RNA) where: Base-Base interactions energy: -1161.990 where: short stacking energy: -483.648 Base-Backbone interact. energy: 2.197 local terms energy: -480.383451 where: bonds (distance) C4'-P energy: -91.551 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -106.314 flat angles P-C4'-P energy: -64.188 tors. eta vs tors. theta energy: -125.018 Dist. restrs. and SS energy: 12.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2369.235258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.235258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.606593 (E_RNA) where: Base-Base interactions energy: -1636.035 where: short stacking energy: -727.264 Base-Backbone interact. energy: -2.055 local terms energy: -737.516371 where: bonds (distance) C4'-P energy: -132.474 bonds (distance) P-C4' energy: -134.018 flat angles C4'-P-C4' energy: -160.942 flat angles P-C4'-P energy: -86.616 tors. eta vs tors. theta energy: -223.467 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2318.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.788536 (E_RNA) where: Base-Base interactions energy: -1593.977 where: short stacking energy: -699.527 Base-Backbone interact. energy: -2.771 local terms energy: -730.040282 where: bonds (distance) C4'-P energy: -127.573 bonds (distance) P-C4' energy: -132.266 flat angles C4'-P-C4' energy: -139.695 flat angles P-C4'-P energy: -105.654 tors. eta vs tors. theta energy: -224.853 Dist. restrs. and SS energy: 8.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2217.515047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.515047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.323950 (E_RNA) where: Base-Base interactions energy: -1528.432 where: short stacking energy: -685.062 Base-Backbone interact. energy: -3.549 local terms energy: -689.342668 where: bonds (distance) C4'-P energy: -126.621 bonds (distance) P-C4' energy: -125.012 flat angles C4'-P-C4' energy: -142.926 flat angles P-C4'-P energy: -89.902 tors. eta vs tors. theta energy: -204.881 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: 311 Temperature: 1.050000 Total energy: -2135.095766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.001551 (E_RNA) where: Base-Base interactions energy: -1472.059 where: short stacking energy: -645.234 Base-Backbone interact. energy: -0.035 local terms energy: -672.907928 where: bonds (distance) C4'-P energy: -111.077 bonds (distance) P-C4' energy: -131.074 flat angles C4'-P-C4' energy: -135.234 flat angles P-C4'-P energy: -91.950 tors. eta vs tors. theta energy: -203.572 Dist. restrs. and SS energy: 9.906 (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: 311 Temperature: 1.100000 Total energy: -2041.436900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.436900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.545057 (E_RNA) where: Base-Base interactions energy: -1400.005 where: short stacking energy: -602.524 Base-Backbone interact. energy: -1.223 local terms energy: -643.316884 where: bonds (distance) C4'-P energy: -108.941 bonds (distance) P-C4' energy: -120.743 flat angles C4'-P-C4' energy: -133.292 flat angles P-C4'-P energy: -95.597 tors. eta vs tors. theta energy: -184.744 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2005.388104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.388104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.886413 (E_RNA) where: Base-Base interactions energy: -1397.191 where: short stacking energy: -613.878 Base-Backbone interact. energy: -1.167 local terms energy: -614.529230 where: bonds (distance) C4'-P energy: -104.616 bonds (distance) P-C4' energy: -116.769 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -79.158 tors. eta vs tors. theta energy: -179.917 Dist. restrs. and SS energy: 7.498 (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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1941.922987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.922987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.187868 (E_RNA) where: Base-Base interactions energy: -1366.044 where: short stacking energy: -572.934 Base-Backbone interact. energy: -1.066 local terms energy: -584.078290 where: bonds (distance) C4'-P energy: -103.017 bonds (distance) P-C4' energy: -117.941 flat angles C4'-P-C4' energy: -127.660 flat angles P-C4'-P energy: -73.364 tors. eta vs tors. theta energy: -162.096 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1857.207810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.207810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.879182 (E_RNA) where: Base-Base interactions energy: -1306.089 where: short stacking energy: -560.109 Base-Backbone interact. energy: 0.255 local terms energy: -565.044799 where: bonds (distance) C4'-P energy: -103.516 bonds (distance) P-C4' energy: -113.657 flat angles C4'-P-C4' energy: -101.337 flat angles P-C4'-P energy: -77.296 tors. eta vs tors. theta energy: -169.239 Dist. restrs. and SS energy: 13.671 (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: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1769.771123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.771123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.827862 (E_RNA) where: Base-Base interactions energy: -1243.356 where: short stacking energy: -524.542 Base-Backbone interact. energy: 4.707 local terms energy: -539.178922 where: bonds (distance) C4'-P energy: -101.169 bonds (distance) P-C4' energy: -113.223 flat angles C4'-P-C4' energy: -123.421 flat angles P-C4'-P energy: -59.968 tors. eta vs tors. theta energy: -141.398 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1574.526533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.526533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.852821 (E_RNA) where: Base-Base interactions energy: -1100.355 where: short stacking energy: -464.430 Base-Backbone interact. energy: -2.696 local terms energy: -488.801597 where: bonds (distance) C4'-P energy: -106.786 bonds (distance) P-C4' energy: -90.852 flat angles C4'-P-C4' energy: -102.804 flat angles P-C4'-P energy: -60.055 tors. eta vs tors. theta energy: -128.304 Dist. restrs. and SS energy: 17.326 (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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2362.094577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.094577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.793705 (E_RNA) where: Base-Base interactions energy: -1648.533 where: short stacking energy: -736.656 Base-Backbone interact. energy: -0.172 local terms energy: -722.088208 where: bonds (distance) C4'-P energy: -130.239 bonds (distance) P-C4' energy: -125.837 flat angles C4'-P-C4' energy: -151.551 flat angles P-C4'-P energy: -93.219 tors. eta vs tors. theta energy: -221.242 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2347.743575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.743575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.954418 (E_RNA) where: Base-Base interactions energy: -1652.048 where: short stacking energy: -729.099 Base-Backbone interact. energy: -0.841 local terms energy: -707.065502 where: bonds (distance) C4'-P energy: -123.252 bonds (distance) P-C4' energy: -135.163 flat angles C4'-P-C4' energy: -148.171 flat angles P-C4'-P energy: -82.868 tors. eta vs tors. theta energy: -217.612 Dist. restrs. and SS energy: 12.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2201.524960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.524960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.122497 (E_RNA) where: Base-Base interactions energy: -1526.016 where: short stacking energy: -654.492 Base-Backbone interact. energy: -5.201 local terms energy: -674.905048 where: bonds (distance) C4'-P energy: -122.371 bonds (distance) P-C4' energy: -125.840 flat angles C4'-P-C4' energy: -143.444 flat angles P-C4'-P energy: -85.712 tors. eta vs tors. theta energy: -197.538 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: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2126.765616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.765616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.848106 (E_RNA) where: Base-Base interactions energy: -1487.503 where: short stacking energy: -683.777 Base-Backbone interact. energy: -0.750 local terms energy: -648.595611 where: bonds (distance) C4'-P energy: -111.686 bonds (distance) P-C4' energy: -130.175 flat angles C4'-P-C4' energy: -133.571 flat angles P-C4'-P energy: -79.718 tors. eta vs tors. theta energy: -193.445 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2072.846803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.846803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.499891 (E_RNA) where: Base-Base interactions energy: -1429.042 where: short stacking energy: -606.398 Base-Backbone interact. energy: -1.712 local terms energy: -645.745101 where: bonds (distance) C4'-P energy: -122.730 bonds (distance) P-C4' energy: -100.782 flat angles C4'-P-C4' energy: -135.248 flat angles P-C4'-P energy: -100.646 tors. eta vs tors. theta energy: -186.339 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2031.473350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.473350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.931701 (E_RNA) where: Base-Base interactions energy: -1387.520 where: short stacking energy: -593.698 Base-Backbone interact. energy: -4.091 local terms energy: -648.321003 where: bonds (distance) C4'-P energy: -110.835 bonds (distance) P-C4' energy: -127.331 flat angles C4'-P-C4' energy: -137.694 flat angles P-C4'-P energy: -90.161 tors. eta vs tors. theta energy: -182.300 Dist. restrs. and SS energy: 8.458 (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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1901.139604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.139604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.147585 (E_RNA) where: Base-Base interactions energy: -1351.742 where: short stacking energy: -574.238 Base-Backbone interact. energy: -0.000 local terms energy: -560.404873 where: bonds (distance) C4'-P energy: -102.501 bonds (distance) P-C4' energy: -85.021 flat angles C4'-P-C4' energy: -113.491 flat angles P-C4'-P energy: -85.818 tors. eta vs tors. theta energy: -173.574 Dist. restrs. and SS energy: 11.008 (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: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1819.477162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.477162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.515498 (E_RNA) where: Base-Base interactions energy: -1307.944 where: short stacking energy: -536.221 Base-Backbone interact. energy: -1.979 local terms energy: -523.592816 where: bonds (distance) C4'-P energy: -93.149 bonds (distance) P-C4' energy: -87.160 flat angles C4'-P-C4' energy: -108.466 flat angles P-C4'-P energy: -74.280 tors. eta vs tors. theta energy: -160.538 Dist. restrs. and SS energy: 14.038 (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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1793.579579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.579579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.079478 (E_RNA) where: Base-Base interactions energy: -1224.122 where: short stacking energy: -508.434 Base-Backbone interact. energy: 1.267 local terms energy: -583.225342 where: bonds (distance) C4'-P energy: -109.615 bonds (distance) P-C4' energy: -115.808 flat angles C4'-P-C4' energy: -121.657 flat angles P-C4'-P energy: -90.059 tors. eta vs tors. theta energy: -146.087 Dist. restrs. and SS energy: 12.500 (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: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1585.121801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.121801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.245276 (E_RNA) where: Base-Base interactions energy: -1140.572 where: short stacking energy: -458.485 Base-Backbone interact. energy: -0.465 local terms energy: -458.208475 where: bonds (distance) C4'-P energy: -84.104 bonds (distance) P-C4' energy: -100.550 flat angles C4'-P-C4' energy: -101.089 flat angles P-C4'-P energy: -58.224 tors. eta vs tors. theta energy: -114.242 Dist. restrs. and SS energy: 14.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2382.065178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.065178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.620331 (E_RNA) where: Base-Base interactions energy: -1658.890 where: short stacking energy: -729.611 Base-Backbone interact. energy: -3.533 local terms energy: -728.196992 where: bonds (distance) C4'-P energy: -125.023 bonds (distance) P-C4' energy: -127.214 flat angles C4'-P-C4' energy: -142.699 flat angles P-C4'-P energy: -108.014 tors. eta vs tors. theta energy: -225.247 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2321.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.759933 (E_RNA) where: Base-Base interactions energy: -1618.673 where: short stacking energy: -695.089 Base-Backbone interact. energy: -1.901 local terms energy: -705.185952 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -131.688 flat angles C4'-P-C4' energy: -143.188 flat angles P-C4'-P energy: -92.773 tors. eta vs tors. theta energy: -204.767 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2210.568785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.568785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.572332 (E_RNA) where: Base-Base interactions energy: -1529.150 where: short stacking energy: -672.887 Base-Backbone interact. energy: -2.264 local terms energy: -685.158624 where: bonds (distance) C4'-P energy: -128.116 bonds (distance) P-C4' energy: -120.887 flat angles C4'-P-C4' energy: -139.893 flat angles P-C4'-P energy: -95.037 tors. eta vs tors. theta energy: -201.226 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2130.078438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.078438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.976752 (E_RNA) where: Base-Base interactions energy: -1477.662 where: short stacking energy: -631.443 Base-Backbone interact. energy: -4.684 local terms energy: -660.630218 where: bonds (distance) C4'-P energy: -121.033 bonds (distance) P-C4' energy: -115.999 flat angles C4'-P-C4' energy: -143.145 flat angles P-C4'-P energy: -89.998 tors. eta vs tors. theta energy: -190.455 Dist. restrs. and SS energy: 12.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2073.836723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.836723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.088385 (E_RNA) where: Base-Base interactions energy: -1436.408 where: short stacking energy: -640.986 Base-Backbone interact. energy: 0.214 local terms energy: -641.893787 where: bonds (distance) C4'-P energy: -95.788 bonds (distance) P-C4' energy: -126.961 flat angles C4'-P-C4' energy: -135.478 flat angles P-C4'-P energy: -103.853 tors. eta vs tors. theta energy: -179.814 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2024.452573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.452573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.017131 (E_RNA) where: Base-Base interactions energy: -1385.445 where: short stacking energy: -601.838 Base-Backbone interact. energy: -1.304 local terms energy: -645.268075 where: bonds (distance) C4'-P energy: -94.586 bonds (distance) P-C4' energy: -121.162 flat angles C4'-P-C4' energy: -137.540 flat angles P-C4'-P energy: -114.187 tors. eta vs tors. theta energy: -177.793 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: 7, replica: 1 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1975.030103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.030103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.010794 (E_RNA) where: Base-Base interactions energy: -1389.159 where: short stacking energy: -598.877 Base-Backbone interact. energy: -0.269 local terms energy: -600.583440 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -105.561 flat angles C4'-P-C4' energy: -126.133 flat angles P-C4'-P energy: -90.081 tors. eta vs tors. theta energy: -174.126 Dist. restrs. and SS energy: 14.981 (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: 313 Temperature: 1.250000 Total energy: -1826.352049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.352049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.708160 (E_RNA) where: Base-Base interactions energy: -1293.574 where: short stacking energy: -528.618 Base-Backbone interact. energy: -1.521 local terms energy: -545.612958 where: bonds (distance) C4'-P energy: -93.758 bonds (distance) P-C4' energy: -106.775 flat angles C4'-P-C4' energy: -117.886 flat angles P-C4'-P energy: -73.942 tors. eta vs tors. theta energy: -153.251 Dist. restrs. and SS energy: 14.356 (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: 313 Temperature: 1.300000 Total energy: -1795.673413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.673413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.233756 (E_RNA) where: Base-Base interactions energy: -1275.909 where: short stacking energy: -526.890 Base-Backbone interact. energy: -1.151 local terms energy: -528.173946 where: bonds (distance) C4'-P energy: -98.400 bonds (distance) P-C4' energy: -89.929 flat angles C4'-P-C4' energy: -114.252 flat angles P-C4'-P energy: -73.860 tors. eta vs tors. theta energy: -151.732 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1598.603961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.603961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.110297 (E_RNA) where: Base-Base interactions energy: -1125.032 where: short stacking energy: -475.642 Base-Backbone interact. energy: 1.215 local terms energy: -490.293516 where: bonds (distance) C4'-P energy: -77.305 bonds (distance) P-C4' energy: -108.008 flat angles C4'-P-C4' energy: -121.529 flat angles P-C4'-P energy: -62.102 tors. eta vs tors. theta energy: -121.350 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2376.364098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.364098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.870594 (E_RNA) where: Base-Base interactions energy: -1659.292 where: short stacking energy: -717.901 Base-Backbone interact. energy: -1.704 local terms energy: -722.874062 where: bonds (distance) C4'-P energy: -136.318 bonds (distance) P-C4' energy: -116.862 flat angles C4'-P-C4' energy: -144.508 flat angles P-C4'-P energy: -108.193 tors. eta vs tors. theta energy: -216.993 Dist. restrs. and SS energy: 7.506 (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: 314 Temperature: 0.950000 Total energy: -2303.112810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.112810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.985157 (E_RNA) where: Base-Base interactions energy: -1590.965 where: short stacking energy: -695.836 Base-Backbone interact. energy: -3.021 local terms energy: -714.999100 where: bonds (distance) C4'-P energy: -125.123 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -150.034 flat angles P-C4'-P energy: -98.409 tors. eta vs tors. theta energy: -214.692 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2240.613591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.613591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.802797 (E_RNA) where: Base-Base interactions energy: -1558.130 where: short stacking energy: -699.890 Base-Backbone interact. energy: -0.952 local terms energy: -687.720202 where: bonds (distance) C4'-P energy: -116.939 bonds (distance) P-C4' energy: -127.296 flat angles C4'-P-C4' energy: -137.492 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -211.322 Dist. restrs. and SS energy: 6.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2138.131263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.131263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.014727 (E_RNA) where: Base-Base interactions energy: -1476.786 where: short stacking energy: -655.757 Base-Backbone interact. energy: 0.608 local terms energy: -672.836295 where: bonds (distance) C4'-P energy: -122.378 bonds (distance) P-C4' energy: -115.031 flat angles C4'-P-C4' energy: -133.885 flat angles P-C4'-P energy: -98.676 tors. eta vs tors. theta energy: -202.867 Dist. restrs. and SS energy: 10.883 (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: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2075.258896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.258896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.141420 (E_RNA) where: Base-Base interactions energy: -1444.606 where: short stacking energy: -591.776 Base-Backbone interact. energy: -2.385 local terms energy: -634.150734 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -113.195 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -90.473 tors. eta vs tors. theta energy: -180.169 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: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1963.053649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.053649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.416334 (E_RNA) where: Base-Base interactions energy: -1379.573 where: short stacking energy: -582.756 Base-Backbone interact. energy: 5.196 local terms energy: -595.039278 where: bonds (distance) C4'-P energy: -102.045 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -130.123 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -168.600 Dist. restrs. and SS energy: 6.363 (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: 1 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1901.933063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.933063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.267544 (E_RNA) where: Base-Base interactions energy: -1347.780 where: short stacking energy: -568.533 Base-Backbone interact. energy: 5.006 local terms energy: -568.493390 where: bonds (distance) C4'-P energy: -103.129 bonds (distance) P-C4' energy: -105.177 flat angles C4'-P-C4' energy: -115.026 flat angles P-C4'-P energy: -74.112 tors. eta vs tors. theta energy: -171.049 Dist. restrs. and SS energy: 9.334 (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: 314 Temperature: 1.250000 Total energy: -1797.212886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.212886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.211734 (E_RNA) where: Base-Base interactions energy: -1232.997 where: short stacking energy: -521.134 Base-Backbone interact. energy: 0.212 local terms energy: -573.426662 where: bonds (distance) C4'-P energy: -100.020 bonds (distance) P-C4' energy: -112.866 flat angles C4'-P-C4' energy: -112.821 flat angles P-C4'-P energy: -96.820 tors. eta vs tors. theta energy: -150.899 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1837.772459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.772459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.143069 (E_RNA) where: Base-Base interactions energy: -1300.784 where: short stacking energy: -535.580 Base-Backbone interact. energy: -2.010 local terms energy: -544.348252 where: bonds (distance) C4'-P energy: -115.292 bonds (distance) P-C4' energy: -79.205 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -72.338 tors. eta vs tors. theta energy: -154.566 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: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1563.051095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.051095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.539777 (E_RNA) where: Base-Base interactions energy: -1047.748 where: short stacking energy: -434.148 Base-Backbone interact. energy: -0.009 local terms energy: -538.783067 where: bonds (distance) C4'-P energy: -107.683 bonds (distance) P-C4' energy: -118.322 flat angles C4'-P-C4' energy: -116.871 flat angles P-C4'-P energy: -84.239 tors. eta vs tors. theta energy: -111.668 Dist. restrs. and SS energy: 23.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2402.042176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.042176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.121133 (E_RNA) where: Base-Base interactions energy: -1669.301 where: short stacking energy: -743.375 Base-Backbone interact. energy: -3.333 local terms energy: -737.487016 where: bonds (distance) C4'-P energy: -132.218 bonds (distance) P-C4' energy: -117.358 flat angles C4'-P-C4' energy: -158.941 flat angles P-C4'-P energy: -101.621 tors. eta vs tors. theta energy: -227.349 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2349.181634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.181634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.091160 (E_RNA) where: Base-Base interactions energy: -1615.533 where: short stacking energy: -706.902 Base-Backbone interact. energy: -2.412 local terms energy: -736.146267 where: bonds (distance) C4'-P energy: -137.798 bonds (distance) P-C4' energy: -133.505 flat angles C4'-P-C4' energy: -156.925 flat angles P-C4'-P energy: -89.743 tors. eta vs tors. theta energy: -218.175 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2236.442587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.442587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.816478 (E_RNA) where: Base-Base interactions energy: -1543.749 where: short stacking energy: -696.473 Base-Backbone interact. energy: -2.411 local terms energy: -693.656372 where: bonds (distance) C4'-P energy: -122.095 bonds (distance) P-C4' energy: -125.111 flat angles C4'-P-C4' energy: -145.565 flat angles P-C4'-P energy: -95.617 tors. eta vs tors. theta energy: -205.269 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2170.772517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.178872 (E_RNA) where: Base-Base interactions energy: -1521.565 where: short stacking energy: -674.524 Base-Backbone interact. energy: -0.494 local terms energy: -658.120173 where: bonds (distance) C4'-P energy: -119.718 bonds (distance) P-C4' energy: -120.565 flat angles C4'-P-C4' energy: -139.645 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -197.679 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2102.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.069512 (E_RNA) where: Base-Base interactions energy: -1467.740 where: short stacking energy: -650.812 Base-Backbone interact. energy: 1.208 local terms energy: -644.537520 where: bonds (distance) C4'-P energy: -97.286 bonds (distance) P-C4' energy: -121.571 flat angles C4'-P-C4' energy: -141.334 flat angles P-C4'-P energy: -85.222 tors. eta vs tors. theta energy: -199.124 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1976.266845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.266845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.317987 (E_RNA) where: Base-Base interactions energy: -1353.323 where: short stacking energy: -580.069 Base-Backbone interact. energy: -1.624 local terms energy: -626.370919 where: bonds (distance) C4'-P energy: -120.766 bonds (distance) P-C4' energy: -116.016 flat angles C4'-P-C4' energy: -143.651 flat angles P-C4'-P energy: -85.494 tors. eta vs tors. theta energy: -160.443 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: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1912.178034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.178034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.267177 (E_RNA) where: Base-Base interactions energy: -1340.752 where: short stacking energy: -579.832 Base-Backbone interact. energy: -2.914 local terms energy: -573.601876 where: bonds (distance) C4'-P energy: -101.930 bonds (distance) P-C4' energy: -113.917 flat angles C4'-P-C4' energy: -115.569 flat angles P-C4'-P energy: -77.078 tors. eta vs tors. theta energy: -165.108 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1860.849574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.849574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.612830 (E_RNA) where: Base-Base interactions energy: -1283.068 where: short stacking energy: -563.516 Base-Backbone interact. energy: -1.803 local terms energy: -583.742338 where: bonds (distance) C4'-P energy: -104.867 bonds (distance) P-C4' energy: -119.942 flat angles C4'-P-C4' energy: -124.577 flat angles P-C4'-P energy: -72.405 tors. eta vs tors. theta energy: -161.951 Dist. restrs. and SS energy: 7.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1767.402617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.402617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.089247 (E_RNA) where: Base-Base interactions energy: -1251.939 where: short stacking energy: -543.311 Base-Backbone interact. energy: -1.017 local terms energy: -529.133593 where: bonds (distance) C4'-P energy: -78.611 bonds (distance) P-C4' energy: -104.031 flat angles C4'-P-C4' energy: -108.279 flat angles P-C4'-P energy: -76.126 tors. eta vs tors. theta energy: -162.086 Dist. restrs. and SS energy: 14.687 (S_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: 315 Temperature: 1.350000 Total energy: -1647.616419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.616419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.096512 (E_RNA) where: Base-Base interactions energy: -1161.789 where: short stacking energy: -483.405 Base-Backbone interact. energy: -1.929 local terms energy: -494.378410 where: bonds (distance) C4'-P energy: -90.135 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -102.178 flat angles P-C4'-P energy: -63.359 tors. eta vs tors. theta energy: -133.989 Dist. restrs. and SS energy: 10.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2351.770730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.770730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.787558 (E_RNA) where: Base-Base interactions energy: -1646.812 where: short stacking energy: -702.738 Base-Backbone interact. energy: -1.858 local terms energy: -708.117944 where: bonds (distance) C4'-P energy: -119.821 bonds (distance) P-C4' energy: -125.446 flat angles C4'-P-C4' energy: -152.611 flat angles P-C4'-P energy: -96.573 tors. eta vs tors. theta energy: -213.667 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: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2322.515753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.515753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.859439 (E_RNA) where: Base-Base interactions energy: -1610.650 where: short stacking energy: -713.862 Base-Backbone interact. energy: -2.523 local terms energy: -718.686714 where: bonds (distance) C4'-P energy: -124.163 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -98.418 tors. eta vs tors. theta energy: -223.909 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2188.488895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.488895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.347464 (E_RNA) where: Base-Base interactions energy: -1505.845 where: short stacking energy: -681.424 Base-Backbone interact. energy: 1.461 local terms energy: -693.963258 where: bonds (distance) C4'-P energy: -127.050 bonds (distance) P-C4' energy: -124.622 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -103.115 tors. eta vs tors. theta energy: -199.121 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2173.085222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.085222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.576669 (E_RNA) where: Base-Base interactions energy: -1494.608 where: short stacking energy: -633.272 Base-Backbone interact. energy: -2.886 local terms energy: -681.082535 where: bonds (distance) C4'-P energy: -122.406 bonds (distance) P-C4' energy: -118.963 flat angles C4'-P-C4' energy: -140.972 flat angles P-C4'-P energy: -105.787 tors. eta vs tors. theta energy: -192.954 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2149.044195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.044195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.536763 (E_RNA) where: Base-Base interactions energy: -1477.558 where: short stacking energy: -645.260 Base-Backbone interact. energy: -1.747 local terms energy: -675.232383 where: bonds (distance) C4'-P energy: -116.616 bonds (distance) P-C4' energy: -127.498 flat angles C4'-P-C4' energy: -138.858 flat angles P-C4'-P energy: -93.209 tors. eta vs tors. theta energy: -199.051 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2001.181873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.181873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.606708 (E_RNA) where: Base-Base interactions energy: -1417.556 where: short stacking energy: -605.578 Base-Backbone interact. energy: -1.502 local terms energy: -592.548524 where: bonds (distance) C4'-P energy: -98.421 bonds (distance) P-C4' energy: -101.490 flat angles C4'-P-C4' energy: -132.626 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -178.764 Dist. restrs. and SS energy: 10.425 (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: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1938.193522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.193522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.778206 (E_RNA) where: Base-Base interactions energy: -1335.986 where: short stacking energy: -571.179 Base-Backbone interact. energy: -1.416 local terms energy: -614.375560 where: bonds (distance) C4'-P energy: -115.458 bonds (distance) P-C4' energy: -117.426 flat angles C4'-P-C4' energy: -134.148 flat angles P-C4'-P energy: -86.703 tors. eta vs tors. theta energy: -160.641 Dist. restrs. and SS energy: 13.585 (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: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1834.876413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.876413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.095399 (E_RNA) where: Base-Base interactions energy: -1256.578 where: short stacking energy: -511.920 Base-Backbone interact. energy: -2.000 local terms energy: -590.517865 where: bonds (distance) C4'-P energy: -116.174 bonds (distance) P-C4' energy: -121.667 flat angles C4'-P-C4' energy: -115.888 flat angles P-C4'-P energy: -78.575 tors. eta vs tors. theta energy: -158.213 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1763.580160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.580160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.611085 (E_RNA) where: Base-Base interactions energy: -1229.986 where: short stacking energy: -523.588 Base-Backbone interact. energy: -0.053 local terms energy: -542.572046 where: bonds (distance) C4'-P energy: -109.050 bonds (distance) P-C4' energy: -119.821 flat angles C4'-P-C4' energy: -113.682 flat angles P-C4'-P energy: -54.260 tors. eta vs tors. theta energy: -145.759 Dist. restrs. and SS energy: 9.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1610.323935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.323935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.309941 (E_RNA) where: Base-Base interactions energy: -1156.154 where: short stacking energy: -462.684 Base-Backbone interact. energy: 5.070 local terms energy: -471.225870 where: bonds (distance) C4'-P energy: -78.480 bonds (distance) P-C4' energy: -98.548 flat angles C4'-P-C4' energy: -103.171 flat angles P-C4'-P energy: -60.405 tors. eta vs tors. theta energy: -130.622 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2391.907164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.907164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.288924 (E_RNA) where: Base-Base interactions energy: -1670.350 where: short stacking energy: -711.198 Base-Backbone interact. energy: -2.141 local terms energy: -725.797983 where: bonds (distance) C4'-P energy: -131.349 bonds (distance) P-C4' energy: -120.983 flat angles C4'-P-C4' energy: -152.556 flat angles P-C4'-P energy: -107.076 tors. eta vs tors. theta energy: -213.834 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2314.343081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.343081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.517328 (E_RNA) where: Base-Base interactions energy: -1630.378 where: short stacking energy: -695.616 Base-Backbone interact. energy: -1.444 local terms energy: -694.695493 where: bonds (distance) C4'-P energy: -134.429 bonds (distance) P-C4' energy: -125.411 flat angles C4'-P-C4' energy: -141.378 flat angles P-C4'-P energy: -82.269 tors. eta vs tors. theta energy: -211.209 Dist. restrs. and SS energy: 12.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2206.518042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.518042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.342923 (E_RNA) where: Base-Base interactions energy: -1530.031 where: short stacking energy: -665.606 Base-Backbone interact. energy: -1.590 local terms energy: -679.721391 where: bonds (distance) C4'-P energy: -111.449 bonds (distance) P-C4' energy: -114.566 flat angles C4'-P-C4' energy: -144.503 flat angles P-C4'-P energy: -97.238 tors. eta vs tors. theta energy: -211.965 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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2135.743536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.743536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.651195 (E_RNA) where: Base-Base interactions energy: -1459.227 where: short stacking energy: -645.523 Base-Backbone interact. energy: -0.520 local terms energy: -681.904692 where: bonds (distance) C4'-P energy: -131.082 bonds (distance) P-C4' energy: -126.456 flat angles C4'-P-C4' energy: -146.880 flat angles P-C4'-P energy: -87.295 tors. eta vs tors. theta energy: -190.192 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2082.926937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.926937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.437781 (E_RNA) where: Base-Base interactions energy: -1444.165 where: short stacking energy: -653.924 Base-Backbone interact. energy: -1.402 local terms energy: -644.871030 where: bonds (distance) C4'-P energy: -116.657 bonds (distance) P-C4' energy: -102.862 flat angles C4'-P-C4' energy: -142.939 flat angles P-C4'-P energy: -91.051 tors. eta vs tors. theta energy: -191.362 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1981.751081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.751081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.768966 (E_RNA) where: Base-Base interactions energy: -1367.060 where: short stacking energy: -587.392 Base-Backbone interact. energy: 0.255 local terms energy: -624.964550 where: bonds (distance) C4'-P energy: -116.092 bonds (distance) P-C4' energy: -109.233 flat angles C4'-P-C4' energy: -126.963 flat angles P-C4'-P energy: -98.816 tors. eta vs tors. theta energy: -173.860 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1953.302651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.302651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.971893 (E_RNA) where: Base-Base interactions energy: -1355.480 where: short stacking energy: -569.826 Base-Backbone interact. energy: 1.798 local terms energy: -610.290070 where: bonds (distance) C4'-P energy: -114.324 bonds (distance) P-C4' energy: -113.113 flat angles C4'-P-C4' energy: -131.313 flat angles P-C4'-P energy: -72.260 tors. eta vs tors. theta energy: -179.281 Dist. restrs. and SS energy: 10.669 (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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1847.213516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.213516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.022247 (E_RNA) where: Base-Base interactions energy: -1271.649 where: short stacking energy: -546.401 Base-Backbone interact. energy: 4.766 local terms energy: -594.138994 where: bonds (distance) C4'-P energy: -105.416 bonds (distance) P-C4' energy: -124.105 flat angles C4'-P-C4' energy: -128.096 flat angles P-C4'-P energy: -73.143 tors. eta vs tors. theta energy: -163.379 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1733.052514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.052514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.524906 (E_RNA) where: Base-Base interactions energy: -1221.087 where: short stacking energy: -510.686 Base-Backbone interact. energy: 3.391 local terms energy: -524.828380 where: bonds (distance) C4'-P energy: -100.607 bonds (distance) P-C4' energy: -101.050 flat angles C4'-P-C4' energy: -117.927 flat angles P-C4'-P energy: -64.431 tors. eta vs tors. theta energy: -140.814 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1651.533324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.533324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.098761 (E_RNA) where: Base-Base interactions energy: -1162.191 where: short stacking energy: -494.303 Base-Backbone interact. energy: 4.666 local terms energy: -503.574543 where: bonds (distance) C4'-P energy: -87.919 bonds (distance) P-C4' energy: -95.284 flat angles C4'-P-C4' energy: -104.301 flat angles P-C4'-P energy: -89.502 tors. eta vs tors. theta energy: -126.567 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2369.672630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.672630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.596093 (E_RNA) where: Base-Base interactions energy: -1638.502 where: short stacking energy: -709.619 Base-Backbone interact. energy: -2.390 local terms energy: -733.703693 where: bonds (distance) C4'-P energy: -122.992 bonds (distance) P-C4' energy: -134.524 flat angles C4'-P-C4' energy: -150.617 flat angles P-C4'-P energy: -109.185 tors. eta vs tors. theta energy: -216.385 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2325.234758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.234758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.679343 (E_RNA) where: Base-Base interactions energy: -1606.611 where: short stacking energy: -722.338 Base-Backbone interact. energy: -2.323 local terms energy: -725.744710 where: bonds (distance) C4'-P energy: -118.905 bonds (distance) P-C4' energy: -117.968 flat angles C4'-P-C4' energy: -157.526 flat angles P-C4'-P energy: -102.493 tors. eta vs tors. theta energy: -228.852 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: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2178.007757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.007757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.977742 (E_RNA) where: Base-Base interactions energy: -1526.027 where: short stacking energy: -644.368 Base-Backbone interact. energy: -0.698 local terms energy: -661.252723 where: bonds (distance) C4'-P energy: -112.244 bonds (distance) P-C4' energy: -112.105 flat angles C4'-P-C4' energy: -140.118 flat angles P-C4'-P energy: -98.848 tors. eta vs tors. theta energy: -197.937 Dist. restrs. and SS energy: 9.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2174.696965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.696965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.205651 (E_RNA) where: Base-Base interactions energy: -1503.582 where: short stacking energy: -659.650 Base-Backbone interact. energy: -1.613 local terms energy: -675.010558 where: bonds (distance) C4'-P energy: -126.116 bonds (distance) P-C4' energy: -122.278 flat angles C4'-P-C4' energy: -130.449 flat angles P-C4'-P energy: -99.232 tors. eta vs tors. theta energy: -196.936 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: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2097.219354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.219354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.296261 (E_RNA) where: Base-Base interactions energy: -1467.073 where: short stacking energy: -631.866 Base-Backbone interact. energy: -2.442 local terms energy: -636.781523 where: bonds (distance) C4'-P energy: -103.614 bonds (distance) P-C4' energy: -120.176 flat angles C4'-P-C4' energy: -134.358 flat angles P-C4'-P energy: -85.873 tors. eta vs tors. theta energy: -192.761 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1994.089017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.089017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.397219 (E_RNA) where: Base-Base interactions energy: -1404.427 where: short stacking energy: -582.941 Base-Backbone interact. energy: -0.964 local terms energy: -595.006473 where: bonds (distance) C4'-P energy: -102.329 bonds (distance) P-C4' energy: -103.389 flat angles C4'-P-C4' energy: -127.646 flat angles P-C4'-P energy: -80.232 tors. eta vs tors. theta energy: -181.411 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1959.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.974969 (E_RNA) where: Base-Base interactions energy: -1347.390 where: short stacking energy: -590.033 Base-Backbone interact. energy: 5.040 local terms energy: -622.625306 where: bonds (distance) C4'-P energy: -112.365 bonds (distance) P-C4' energy: -122.868 flat angles C4'-P-C4' energy: -132.759 flat angles P-C4'-P energy: -67.754 tors. eta vs tors. theta energy: -186.879 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1860.472854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.472854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.625113 (E_RNA) where: Base-Base interactions energy: -1298.893 where: short stacking energy: -552.784 Base-Backbone interact. energy: -3.806 local terms energy: -569.926267 where: bonds (distance) C4'-P energy: -96.519 bonds (distance) P-C4' energy: -92.222 flat angles C4'-P-C4' energy: -122.903 flat angles P-C4'-P energy: -83.926 tors. eta vs tors. theta energy: -174.356 Dist. restrs. and SS energy: 12.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1762.606375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.606375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.930280 (E_RNA) where: Base-Base interactions energy: -1206.047 where: short stacking energy: -502.702 Base-Backbone interact. energy: 12.985 local terms energy: -573.867983 where: bonds (distance) C4'-P energy: -106.999 bonds (distance) P-C4' energy: -133.479 flat angles C4'-P-C4' energy: -109.402 flat angles P-C4'-P energy: -80.561 tors. eta vs tors. theta energy: -143.428 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1658.930622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.930622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.616397 (E_RNA) where: Base-Base interactions energy: -1190.571 where: short stacking energy: -482.503 Base-Backbone interact. energy: 1.890 local terms energy: -488.935305 where: bonds (distance) C4'-P energy: -105.514 bonds (distance) P-C4' energy: -102.995 flat angles C4'-P-C4' energy: -106.234 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -131.568 Dist. restrs. and SS energy: 18.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2354.681397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.681397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.693732 (E_RNA) where: Base-Base interactions energy: -1647.762 where: short stacking energy: -719.584 Base-Backbone interact. energy: -0.113 local terms energy: -710.818683 where: bonds (distance) C4'-P energy: -129.261 bonds (distance) P-C4' energy: -121.994 flat angles C4'-P-C4' energy: -150.570 flat angles P-C4'-P energy: -97.221 tors. eta vs tors. theta energy: -211.772 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2343.089039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.089039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.525991 (E_RNA) where: Base-Base interactions energy: -1648.426 where: short stacking energy: -733.119 Base-Backbone interact. energy: -2.399 local terms energy: -702.701152 where: bonds (distance) C4'-P energy: -109.966 bonds (distance) P-C4' energy: -126.909 flat angles C4'-P-C4' energy: -144.178 flat angles P-C4'-P energy: -101.245 tors. eta vs tors. theta energy: -220.403 Dist. restrs. and SS energy: 10.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2216.744394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.744394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.710694 (E_RNA) where: Base-Base interactions energy: -1529.385 where: short stacking energy: -665.906 Base-Backbone interact. energy: -0.287 local terms energy: -692.038777 where: bonds (distance) C4'-P energy: -124.922 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -154.619 flat angles P-C4'-P energy: -96.731 tors. eta vs tors. theta energy: -195.048 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2174.709996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.709996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.867653 (E_RNA) where: Base-Base interactions energy: -1505.992 where: short stacking energy: -662.321 Base-Backbone interact. energy: -1.564 local terms energy: -671.311602 where: bonds (distance) C4'-P energy: -123.286 bonds (distance) P-C4' energy: -133.626 flat angles C4'-P-C4' energy: -136.033 flat angles P-C4'-P energy: -79.310 tors. eta vs tors. theta energy: -199.056 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2088.304854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.304854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.280393 (E_RNA) where: Base-Base interactions energy: -1465.231 where: short stacking energy: -607.478 Base-Backbone interact. energy: 2.767 local terms energy: -633.815783 where: bonds (distance) C4'-P energy: -110.299 bonds (distance) P-C4' energy: -115.188 flat angles C4'-P-C4' energy: -137.404 flat angles P-C4'-P energy: -88.781 tors. eta vs tors. theta energy: -182.143 Dist. restrs. and SS energy: 7.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2017.802950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.802950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.654096 (E_RNA) where: Base-Base interactions energy: -1403.141 where: short stacking energy: -602.692 Base-Backbone interact. energy: -1.247 local terms energy: -623.266661 where: bonds (distance) C4'-P energy: -95.532 bonds (distance) P-C4' energy: -120.605 flat angles C4'-P-C4' energy: -132.559 flat angles P-C4'-P energy: -86.313 tors. eta vs tors. theta energy: -188.257 Dist. restrs. and SS energy: 9.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1975.269346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.269346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.822896 (E_RNA) where: Base-Base interactions energy: -1367.087 where: short stacking energy: -614.341 Base-Backbone interact. energy: 1.741 local terms energy: -621.476052 where: bonds (distance) C4'-P energy: -108.635 bonds (distance) P-C4' energy: -106.959 flat angles C4'-P-C4' energy: -133.592 flat angles P-C4'-P energy: -80.537 tors. eta vs tors. theta energy: -191.754 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1896.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.785626 (E_RNA) where: Base-Base interactions energy: -1315.206 where: short stacking energy: -569.932 Base-Backbone interact. energy: 1.392 local terms energy: -589.971563 where: bonds (distance) C4'-P energy: -93.434 bonds (distance) P-C4' energy: -110.733 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -90.220 tors. eta vs tors. theta energy: -170.118 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1755.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.940223 (E_RNA) where: Base-Base interactions energy: -1230.508 where: short stacking energy: -512.151 Base-Backbone interact. energy: 3.150 local terms energy: -537.582397 where: bonds (distance) C4'-P energy: -72.485 bonds (distance) P-C4' energy: -105.272 flat angles C4'-P-C4' energy: -137.106 flat angles P-C4'-P energy: -80.788 tors. eta vs tors. theta energy: -141.932 Dist. restrs. and SS energy: 9.701 (S_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: 319 Temperature: 1.350000 Total energy: -1616.863507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.863507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.185129 (E_RNA) where: Base-Base interactions energy: -1153.591 where: short stacking energy: -474.036 Base-Backbone interact. energy: 4.762 local terms energy: -485.355710 where: bonds (distance) C4'-P energy: -103.323 bonds (distance) P-C4' energy: -95.055 flat angles C4'-P-C4' energy: -85.604 flat angles P-C4'-P energy: -68.277 tors. eta vs tors. theta energy: -133.096 Dist. restrs. and SS energy: 17.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2382.418133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.418133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.142644 (E_RNA) where: Base-Base interactions energy: -1662.508 where: short stacking energy: -733.865 Base-Backbone interact. energy: -3.362 local terms energy: -725.272895 where: bonds (distance) C4'-P energy: -125.959 bonds (distance) P-C4' energy: -117.137 flat angles C4'-P-C4' energy: -153.953 flat angles P-C4'-P energy: -109.749 tors. eta vs tors. theta energy: -218.475 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2317.109057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.109057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.082437 (E_RNA) where: Base-Base interactions energy: -1604.782 where: short stacking energy: -704.037 Base-Backbone interact. energy: -1.936 local terms energy: -721.363960 where: bonds (distance) C4'-P energy: -121.310 bonds (distance) P-C4' energy: -127.182 flat angles C4'-P-C4' energy: -148.286 flat angles P-C4'-P energy: -104.964 tors. eta vs tors. theta energy: -219.621 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2226.089015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.089015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.191972 (E_RNA) where: Base-Base interactions energy: -1535.395 where: short stacking energy: -681.687 Base-Backbone interact. energy: -1.569 local terms energy: -697.227542 where: bonds (distance) C4'-P energy: -117.300 bonds (distance) P-C4' energy: -133.029 flat angles C4'-P-C4' energy: -151.012 flat angles P-C4'-P energy: -93.716 tors. eta vs tors. theta energy: -202.170 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2146.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.748440 (E_RNA) where: Base-Base interactions energy: -1494.854 where: short stacking energy: -658.073 Base-Backbone interact. energy: 0.041 local terms energy: -654.935750 where: bonds (distance) C4'-P energy: -113.126 bonds (distance) P-C4' energy: -102.401 flat angles C4'-P-C4' energy: -147.085 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -211.135 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2094.435492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.435492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.382692 (E_RNA) where: Base-Base interactions energy: -1487.409 where: short stacking energy: -639.231 Base-Backbone interact. energy: -4.229 local terms energy: -609.744313 where: bonds (distance) C4'-P energy: -105.311 bonds (distance) P-C4' energy: -111.638 flat angles C4'-P-C4' energy: -126.884 flat angles P-C4'-P energy: -82.009 tors. eta vs tors. theta energy: -183.903 Dist. restrs. and SS energy: 6.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2054.299315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.299315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.633070 (E_RNA) where: Base-Base interactions energy: -1470.508 where: short stacking energy: -652.957 Base-Backbone interact. energy: 2.673 local terms energy: -592.797611 where: bonds (distance) C4'-P energy: -94.517 bonds (distance) P-C4' energy: -99.783 flat angles C4'-P-C4' energy: -139.699 flat angles P-C4'-P energy: -67.568 tors. eta vs tors. theta energy: -191.232 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1928.332145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.332145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.203733 (E_RNA) where: Base-Base interactions energy: -1356.746 where: short stacking energy: -593.638 Base-Backbone interact. energy: 2.889 local terms energy: -585.346854 where: bonds (distance) C4'-P energy: -87.326 bonds (distance) P-C4' energy: -113.201 flat angles C4'-P-C4' energy: -135.237 flat angles P-C4'-P energy: -74.199 tors. eta vs tors. theta energy: -175.384 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1840.553140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.553140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.782307 (E_RNA) where: Base-Base interactions energy: -1284.618 where: short stacking energy: -548.503 Base-Backbone interact. energy: 3.934 local terms energy: -574.097955 where: bonds (distance) C4'-P energy: -109.177 bonds (distance) P-C4' energy: -125.466 flat angles C4'-P-C4' energy: -114.095 flat angles P-C4'-P energy: -78.500 tors. eta vs tors. theta energy: -146.860 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1768.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.326951 (E_RNA) where: Base-Base interactions energy: -1232.674 where: short stacking energy: -522.972 Base-Backbone interact. energy: -4.810 local terms energy: -546.843466 where: bonds (distance) C4'-P energy: -96.827 bonds (distance) P-C4' energy: -102.880 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -69.117 tors. eta vs tors. theta energy: -156.433 Dist. restrs. and SS energy: 15.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1691.243626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.243626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.426674 (E_RNA) where: Base-Base interactions energy: -1205.571 where: short stacking energy: -494.243 Base-Backbone interact. energy: -2.724 local terms energy: -500.131632 where: bonds (distance) C4'-P energy: -91.406 bonds (distance) P-C4' energy: -83.389 flat angles C4'-P-C4' energy: -112.998 flat angles P-C4'-P energy: -71.198 tors. eta vs tors. theta energy: -141.140 Dist. restrs. and SS energy: 17.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2348.728450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.962984 (E_RNA) where: Base-Base interactions energy: -1648.783 where: short stacking energy: -708.247 Base-Backbone interact. energy: 0.227 local terms energy: -706.406883 where: bonds (distance) C4'-P energy: -126.790 bonds (distance) P-C4' energy: -121.865 flat angles C4'-P-C4' energy: -153.373 flat angles P-C4'-P energy: -93.171 tors. eta vs tors. theta energy: -211.207 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2331.047537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.047537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.936262 (E_RNA) where: Base-Base interactions energy: -1621.265 where: short stacking energy: -718.623 Base-Backbone interact. energy: -0.568 local terms energy: -717.102906 where: bonds (distance) C4'-P energy: -122.009 bonds (distance) P-C4' energy: -129.691 flat angles C4'-P-C4' energy: -144.116 flat angles P-C4'-P energy: -98.804 tors. eta vs tors. theta energy: -222.484 Dist. restrs. and SS energy: 7.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2232.788539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.788539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.756490 (E_RNA) where: Base-Base interactions energy: -1547.981 where: short stacking energy: -674.920 Base-Backbone interact. energy: -2.430 local terms energy: -690.345596 where: bonds (distance) C4'-P energy: -116.934 bonds (distance) P-C4' energy: -122.351 flat angles C4'-P-C4' energy: -150.672 flat angles P-C4'-P energy: -101.184 tors. eta vs tors. theta energy: -199.206 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2139.776677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.776677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.289743 (E_RNA) where: Base-Base interactions energy: -1476.622 where: short stacking energy: -645.413 Base-Backbone interact. energy: -1.771 local terms energy: -666.896980 where: bonds (distance) C4'-P energy: -108.751 bonds (distance) P-C4' energy: -127.559 flat angles C4'-P-C4' energy: -149.230 flat angles P-C4'-P energy: -77.782 tors. eta vs tors. theta energy: -203.575 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2110.596986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.596986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.513665 (E_RNA) where: Base-Base interactions energy: -1472.434 where: short stacking energy: -624.493 Base-Backbone interact. energy: -2.394 local terms energy: -645.685408 where: bonds (distance) C4'-P energy: -117.521 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -138.833 flat angles P-C4'-P energy: -76.256 tors. eta vs tors. theta energy: -190.499 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2027.555507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.555507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.240131 (E_RNA) where: Base-Base interactions energy: -1412.580 where: short stacking energy: -588.814 Base-Backbone interact. energy: -3.104 local terms energy: -618.556055 where: bonds (distance) C4'-P energy: -102.071 bonds (distance) P-C4' energy: -130.250 flat angles C4'-P-C4' energy: -135.076 flat angles P-C4'-P energy: -81.327 tors. eta vs tors. theta energy: -169.832 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1917.251495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.251495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.546807 (E_RNA) where: Base-Base interactions energy: -1333.310 where: short stacking energy: -581.527 Base-Backbone interact. energy: -1.886 local terms energy: -590.351050 where: bonds (distance) C4'-P energy: -103.373 bonds (distance) P-C4' energy: -121.886 flat angles C4'-P-C4' energy: -118.771 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -173.875 Dist. restrs. and SS energy: 8.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1801.070077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.069723 (E_RNA) where: Base-Base interactions energy: -1247.130 where: short stacking energy: -497.326 Base-Backbone interact. energy: -2.351 local terms energy: -557.588538 where: bonds (distance) C4'-P energy: -113.628 bonds (distance) P-C4' energy: -104.928 flat angles C4'-P-C4' energy: -114.015 flat angles P-C4'-P energy: -79.902 tors. eta vs tors. theta energy: -145.115 Dist. restrs. and SS energy: 6.000 (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: 9 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1779.083113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.083113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.319644 (E_RNA) where: Base-Base interactions energy: -1219.050 where: short stacking energy: -535.226 Base-Backbone interact. energy: -2.179 local terms energy: -578.090947 where: bonds (distance) C4'-P energy: -99.604 bonds (distance) P-C4' energy: -124.987 flat angles C4'-P-C4' energy: -123.026 flat angles P-C4'-P energy: -78.765 tors. eta vs tors. theta energy: -151.709 Dist. restrs. and SS energy: 20.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1649.243962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.243962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.614611 (E_RNA) where: Base-Base interactions energy: -1155.616 where: short stacking energy: -484.888 Base-Backbone interact. energy: 6.801 local terms energy: -526.799647 where: bonds (distance) C4'-P energy: -95.409 bonds (distance) P-C4' energy: -106.566 flat angles C4'-P-C4' energy: -106.649 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -146.956 Dist. restrs. and SS energy: 26.371 (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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2355.256663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.256663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.225566 (E_RNA) where: Base-Base interactions energy: -1633.913 where: short stacking energy: -736.417 Base-Backbone interact. energy: -1.861 local terms energy: -726.451529 where: bonds (distance) C4'-P energy: -126.535 bonds (distance) P-C4' energy: -136.828 flat angles C4'-P-C4' energy: -153.286 flat angles P-C4'-P energy: -97.859 tors. eta vs tors. theta energy: -211.943 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2311.746168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.746168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.017379 (E_RNA) where: Base-Base interactions energy: -1614.475 where: short stacking energy: -684.195 Base-Backbone interact. energy: -0.608 local terms energy: -705.933888 where: bonds (distance) C4'-P energy: -129.816 bonds (distance) P-C4' energy: -125.089 flat angles C4'-P-C4' energy: -141.872 flat angles P-C4'-P energy: -102.526 tors. eta vs tors. theta energy: -206.632 Dist. restrs. and SS energy: 9.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2255.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.260765 (E_RNA) where: Base-Base interactions energy: -1552.916 where: short stacking energy: -694.856 Base-Backbone interact. energy: -2.783 local terms energy: -709.561761 where: bonds (distance) C4'-P energy: -132.781 bonds (distance) P-C4' energy: -123.666 flat angles C4'-P-C4' energy: -137.393 flat angles P-C4'-P energy: -101.054 tors. eta vs tors. theta energy: -214.668 Dist. restrs. and SS energy: 9.375 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2149.864529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.864529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.687708 (E_RNA) where: Base-Base interactions energy: -1487.053 where: short stacking energy: -641.833 Base-Backbone interact. energy: -2.433 local terms energy: -663.202024 where: bonds (distance) C4'-P energy: -115.158 bonds (distance) P-C4' energy: -121.695 flat angles C4'-P-C4' energy: -144.173 flat angles P-C4'-P energy: -82.525 tors. eta vs tors. theta energy: -199.652 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2070.367050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.367050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.389979 (E_RNA) where: Base-Base interactions energy: -1458.306 where: short stacking energy: -618.847 Base-Backbone interact. energy: -3.881 local terms energy: -615.203293 where: bonds (distance) C4'-P energy: -101.004 bonds (distance) P-C4' energy: -112.915 flat angles C4'-P-C4' energy: -132.487 flat angles P-C4'-P energy: -85.157 tors. eta vs tors. theta energy: -183.640 Dist. restrs. and SS energy: 7.023 (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: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2061.440269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.440269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.343561 (E_RNA) where: Base-Base interactions energy: -1458.771 where: short stacking energy: -622.902 Base-Backbone interact. energy: -2.290 local terms energy: -606.282505 where: bonds (distance) C4'-P energy: -106.290 bonds (distance) P-C4' energy: -96.755 flat angles C4'-P-C4' energy: -129.249 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -182.310 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1895.793597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.793597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.193851 (E_RNA) where: Base-Base interactions energy: -1304.682 where: short stacking energy: -559.156 Base-Backbone interact. energy: 0.101 local terms energy: -602.613235 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -113.718 flat angles C4'-P-C4' energy: -118.687 flat angles P-C4'-P energy: -81.947 tors. eta vs tors. theta energy: -175.708 Dist. restrs. and SS energy: 11.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1819.353949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.353949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.256236 (E_RNA) where: Base-Base interactions energy: -1278.724 where: short stacking energy: -546.687 Base-Backbone interact. energy: -1.090 local terms energy: -550.442228 where: bonds (distance) C4'-P energy: -109.743 bonds (distance) P-C4' energy: -108.326 flat angles C4'-P-C4' energy: -122.334 flat angles P-C4'-P energy: -60.672 tors. eta vs tors. theta energy: -149.367 Dist. restrs. and SS energy: 10.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1739.943201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.943201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.715345 (E_RNA) where: Base-Base interactions energy: -1208.467 where: short stacking energy: -490.335 Base-Backbone interact. energy: -0.215 local terms energy: -538.032800 where: bonds (distance) C4'-P energy: -99.295 bonds (distance) P-C4' energy: -109.998 flat angles C4'-P-C4' energy: -114.580 flat angles P-C4'-P energy: -72.590 tors. eta vs tors. theta energy: -141.569 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1657.649137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.649137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.187011 (E_RNA) where: Base-Base interactions energy: -1187.429 where: short stacking energy: -511.421 Base-Backbone interact. energy: 1.788 local terms energy: -490.546522 where: bonds (distance) C4'-P energy: -95.717 bonds (distance) P-C4' energy: -74.092 flat angles C4'-P-C4' energy: -111.447 flat angles P-C4'-P energy: -56.755 tors. eta vs tors. theta energy: -152.535 Dist. restrs. and SS energy: 18.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2350.687905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.687905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.952270 (E_RNA) where: Base-Base interactions energy: -1650.351 where: short stacking energy: -738.183 Base-Backbone interact. energy: -2.597 local terms energy: -707.004204 where: bonds (distance) C4'-P energy: -117.418 bonds (distance) P-C4' energy: -137.642 flat angles C4'-P-C4' energy: -148.995 flat angles P-C4'-P energy: -87.385 tors. eta vs tors. theta energy: -215.565 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2284.726763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.726763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.570164 (E_RNA) where: Base-Base interactions energy: -1596.808 where: short stacking energy: -699.635 Base-Backbone interact. energy: -1.367 local terms energy: -693.395536 where: bonds (distance) C4'-P energy: -118.203 bonds (distance) P-C4' energy: -125.320 flat angles C4'-P-C4' energy: -149.096 flat angles P-C4'-P energy: -83.506 tors. eta vs tors. theta energy: -217.270 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: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2239.581540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.581540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.147129 (E_RNA) where: Base-Base interactions energy: -1525.359 where: short stacking energy: -665.067 Base-Backbone interact. energy: -2.322 local terms energy: -721.466363 where: bonds (distance) C4'-P energy: -126.641 bonds (distance) P-C4' energy: -128.193 flat angles C4'-P-C4' energy: -156.398 flat angles P-C4'-P energy: -108.647 tors. eta vs tors. theta energy: -201.588 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2125.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.643077 (E_RNA) where: Base-Base interactions energy: -1475.133 where: short stacking energy: -643.195 Base-Backbone interact. energy: -0.960 local terms energy: -653.550426 where: bonds (distance) C4'-P energy: -108.874 bonds (distance) P-C4' energy: -111.814 flat angles C4'-P-C4' energy: -129.523 flat angles P-C4'-P energy: -102.833 tors. eta vs tors. theta energy: -200.506 Dist. restrs. and SS energy: 3.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2108.247749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.247749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.806890 (E_RNA) where: Base-Base interactions energy: -1465.153 where: short stacking energy: -632.308 Base-Backbone interact. energy: -2.682 local terms energy: -647.971780 where: bonds (distance) C4'-P energy: -108.592 bonds (distance) P-C4' energy: -121.002 flat angles C4'-P-C4' energy: -138.266 flat angles P-C4'-P energy: -93.026 tors. eta vs tors. theta energy: -187.086 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2011.406640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.406640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.450596 (E_RNA) where: Base-Base interactions energy: -1420.234 where: short stacking energy: -614.688 Base-Backbone interact. energy: -0.969 local terms energy: -605.247792 where: bonds (distance) C4'-P energy: -110.592 bonds (distance) P-C4' energy: -104.502 flat angles C4'-P-C4' energy: -128.397 flat angles P-C4'-P energy: -91.357 tors. eta vs tors. theta energy: -170.400 Dist. restrs. and SS energy: 15.044 (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: 323 Temperature: 1.200000 Total energy: -1914.502453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.502453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.398793 (E_RNA) where: Base-Base interactions energy: -1358.137 where: short stacking energy: -570.901 Base-Backbone interact. energy: 1.158 local terms energy: -569.419741 where: bonds (distance) C4'-P energy: -97.998 bonds (distance) P-C4' energy: -113.729 flat angles C4'-P-C4' energy: -123.452 flat angles P-C4'-P energy: -65.718 tors. eta vs tors. theta energy: -168.524 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1828.405564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.405564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.415907 (E_RNA) where: Base-Base interactions energy: -1294.279 where: short stacking energy: -563.049 Base-Backbone interact. energy: 7.205 local terms energy: -550.341541 where: bonds (distance) C4'-P energy: -95.906 bonds (distance) P-C4' energy: -92.982 flat angles C4'-P-C4' energy: -124.374 flat angles P-C4'-P energy: -75.645 tors. eta vs tors. theta energy: -161.434 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1764.394093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.394093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.552912 (E_RNA) where: Base-Base interactions energy: -1225.229 where: short stacking energy: -537.431 Base-Backbone interact. energy: 3.868 local terms energy: -550.192050 where: bonds (distance) C4'-P energy: -75.996 bonds (distance) P-C4' energy: -116.985 flat angles C4'-P-C4' energy: -119.505 flat angles P-C4'-P energy: -79.837 tors. eta vs tors. theta energy: -157.870 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1621.934812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.934812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.964437 (E_RNA) where: Base-Base interactions energy: -1156.986 where: short stacking energy: -483.026 Base-Backbone interact. energy: -1.709 local terms energy: -483.269126 where: bonds (distance) C4'-P energy: -91.395 bonds (distance) P-C4' energy: -79.112 flat angles C4'-P-C4' energy: -108.325 flat angles P-C4'-P energy: -70.484 tors. eta vs tors. theta energy: -133.953 Dist. restrs. and SS energy: 20.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2348.604678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.421461 (E_RNA) where: Base-Base interactions energy: -1640.930 where: short stacking energy: -714.874 Base-Backbone interact. energy: -1.292 local terms energy: -714.199378 where: bonds (distance) C4'-P energy: -118.116 bonds (distance) P-C4' energy: -117.160 flat angles C4'-P-C4' energy: -159.808 flat angles P-C4'-P energy: -103.737 tors. eta vs tors. theta energy: -215.378 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2314.365293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.365293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.381894 (E_RNA) where: Base-Base interactions energy: -1617.374 where: short stacking energy: -710.067 Base-Backbone interact. energy: 3.951 local terms energy: -706.959042 where: bonds (distance) C4'-P energy: -127.384 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -148.976 flat angles P-C4'-P energy: -95.246 tors. eta vs tors. theta energy: -212.727 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2184.562741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.562741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.883755 (E_RNA) where: Base-Base interactions energy: -1492.632 where: short stacking energy: -657.292 Base-Backbone interact. energy: -0.258 local terms energy: -696.994245 where: bonds (distance) C4'-P energy: -122.897 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -140.888 flat angles P-C4'-P energy: -98.764 tors. eta vs tors. theta energy: -195.542 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2193.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.369039 (E_RNA) where: Base-Base interactions energy: -1542.939 where: short stacking energy: -651.095 Base-Backbone interact. energy: -0.352 local terms energy: -660.077484 where: bonds (distance) C4'-P energy: -121.337 bonds (distance) P-C4' energy: -125.051 flat angles C4'-P-C4' energy: -129.789 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -198.858 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2143.107536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.107536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.772685 (E_RNA) where: Base-Base interactions energy: -1485.954 where: short stacking energy: -662.823 Base-Backbone interact. energy: 1.905 local terms energy: -666.723565 where: bonds (distance) C4'-P energy: -115.210 bonds (distance) P-C4' energy: -128.781 flat angles C4'-P-C4' energy: -125.589 flat angles P-C4'-P energy: -93.238 tors. eta vs tors. theta energy: -203.907 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2032.648712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.648712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.901427 (E_RNA) where: Base-Base interactions energy: -1414.956 where: short stacking energy: -600.496 Base-Backbone interact. energy: 0.598 local terms energy: -628.543734 where: bonds (distance) C4'-P energy: -117.986 bonds (distance) P-C4' energy: -128.652 flat angles C4'-P-C4' energy: -130.376 flat angles P-C4'-P energy: -77.980 tors. eta vs tors. theta energy: -173.550 Dist. restrs. and SS energy: 10.253 (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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1900.278357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.278357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.898931 (E_RNA) where: Base-Base interactions energy: -1342.431 where: short stacking energy: -574.696 Base-Backbone interact. energy: -0.888 local terms energy: -567.580181 where: bonds (distance) C4'-P energy: -105.542 bonds (distance) P-C4' energy: -102.751 flat angles C4'-P-C4' energy: -123.736 flat angles P-C4'-P energy: -67.294 tors. eta vs tors. theta energy: -168.257 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1845.344053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.344053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.122156 (E_RNA) where: Base-Base interactions energy: -1267.370 where: short stacking energy: -550.137 Base-Backbone interact. energy: -1.946 local terms energy: -584.806186 where: bonds (distance) C4'-P energy: -104.555 bonds (distance) P-C4' energy: -94.215 flat angles C4'-P-C4' energy: -123.596 flat angles P-C4'-P energy: -100.577 tors. eta vs tors. theta energy: -161.864 Dist. restrs. and SS energy: 8.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1766.364440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.364440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.340749 (E_RNA) where: Base-Base interactions energy: -1233.569 where: short stacking energy: -502.324 Base-Backbone interact. energy: -2.226 local terms energy: -541.546504 where: bonds (distance) C4'-P energy: -103.106 bonds (distance) P-C4' energy: -111.987 flat angles C4'-P-C4' energy: -120.037 flat angles P-C4'-P energy: -68.031 tors. eta vs tors. theta energy: -138.386 Dist. restrs. and SS energy: 10.976 (S_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: 324 Temperature: 1.350000 Total energy: -1674.808138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.808138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.221359 (E_RNA) where: Base-Base interactions energy: -1196.331 where: short stacking energy: -512.541 Base-Backbone interact. energy: -0.883 local terms energy: -490.007580 where: bonds (distance) C4'-P energy: -93.193 bonds (distance) P-C4' energy: -84.866 flat angles C4'-P-C4' energy: -109.688 flat angles P-C4'-P energy: -64.275 tors. eta vs tors. theta energy: -137.987 Dist. restrs. and SS energy: 12.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2349.306950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.306950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.084233 (E_RNA) where: Base-Base interactions energy: -1633.199 where: short stacking energy: -718.809 Base-Backbone interact. energy: -2.766 local terms energy: -723.119344 where: bonds (distance) C4'-P energy: -120.001 bonds (distance) P-C4' energy: -134.470 flat angles C4'-P-C4' energy: -150.055 flat angles P-C4'-P energy: -105.510 tors. eta vs tors. theta energy: -213.083 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2327.124485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.258286 (E_RNA) where: Base-Base interactions energy: -1624.065 where: short stacking energy: -711.981 Base-Backbone interact. energy: -2.943 local terms energy: -710.249759 where: bonds (distance) C4'-P energy: -124.528 bonds (distance) P-C4' energy: -125.531 flat angles C4'-P-C4' energy: -150.151 flat angles P-C4'-P energy: -89.176 tors. eta vs tors. theta energy: -220.864 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2178.770687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.770687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.790563 (E_RNA) where: Base-Base interactions energy: -1531.280 where: short stacking energy: -667.314 Base-Backbone interact. energy: -1.084 local terms energy: -650.427163 where: bonds (distance) C4'-P energy: -114.383 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -136.516 flat angles P-C4'-P energy: -76.546 tors. eta vs tors. theta energy: -199.501 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2158.353965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.353965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.681413 (E_RNA) where: Base-Base interactions energy: -1529.115 where: short stacking energy: -646.865 Base-Backbone interact. energy: -0.987 local terms energy: -634.580154 where: bonds (distance) C4'-P energy: -109.833 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -134.853 flat angles P-C4'-P energy: -78.560 tors. eta vs tors. theta energy: -197.372 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2155.664571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.664571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.905929 (E_RNA) where: Base-Base interactions energy: -1507.214 where: short stacking energy: -638.378 Base-Backbone interact. energy: -1.463 local terms energy: -655.229521 where: bonds (distance) C4'-P energy: -110.976 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -134.194 flat angles P-C4'-P energy: -89.752 tors. eta vs tors. theta energy: -194.509 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2031.937944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.937944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.955821 (E_RNA) where: Base-Base interactions energy: -1435.174 where: short stacking energy: -620.740 Base-Backbone interact. energy: 3.770 local terms energy: -608.551376 where: bonds (distance) C4'-P energy: -108.948 bonds (distance) P-C4' energy: -112.013 flat angles C4'-P-C4' energy: -128.527 flat angles P-C4'-P energy: -78.364 tors. eta vs tors. theta energy: -180.700 Dist. restrs. and SS energy: 8.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1922.199456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.026650 (E_RNA) where: Base-Base interactions energy: -1340.914 where: short stacking energy: -583.044 Base-Backbone interact. energy: 0.249 local terms energy: -592.361342 where: bonds (distance) C4'-P energy: -108.054 bonds (distance) P-C4' energy: -102.267 flat angles C4'-P-C4' energy: -128.507 flat angles P-C4'-P energy: -80.709 tors. eta vs tors. theta energy: -172.825 Dist. restrs. and SS energy: 10.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1875.600977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.600977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.190278 (E_RNA) where: Base-Base interactions energy: -1327.145 where: short stacking energy: -568.082 Base-Backbone interact. energy: 3.604 local terms energy: -559.649545 where: bonds (distance) C4'-P energy: -115.965 bonds (distance) P-C4' energy: -104.229 flat angles C4'-P-C4' energy: -131.960 flat angles P-C4'-P energy: -64.691 tors. eta vs tors. theta energy: -142.805 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1821.698054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.698054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.709460 (E_RNA) where: Base-Base interactions energy: -1308.749 where: short stacking energy: -560.396 Base-Backbone interact. energy: -1.772 local terms energy: -523.188688 where: bonds (distance) C4'-P energy: -98.904 bonds (distance) P-C4' energy: -93.727 flat angles C4'-P-C4' energy: -109.837 flat angles P-C4'-P energy: -54.981 tors. eta vs tors. theta energy: -165.741 Dist. restrs. and SS energy: 12.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1677.473444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.473444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.629452 (E_RNA) where: Base-Base interactions energy: -1183.649 where: short stacking energy: -509.775 Base-Backbone interact. energy: -1.791 local terms energy: -513.189443 where: bonds (distance) C4'-P energy: -101.539 bonds (distance) P-C4' energy: -83.349 flat angles C4'-P-C4' energy: -116.221 flat angles P-C4'-P energy: -79.467 tors. eta vs tors. theta energy: -132.613 Dist. restrs. and SS energy: 21.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2358.956880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.956880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.224907 (E_RNA) where: Base-Base interactions energy: -1649.275 where: short stacking energy: -708.548 Base-Backbone interact. energy: -1.787 local terms energy: -719.163694 where: bonds (distance) C4'-P energy: -133.831 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -149.906 flat angles P-C4'-P energy: -92.253 tors. eta vs tors. theta energy: -214.273 Dist. restrs. and SS energy: 11.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2310.897965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.897965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.954842 (E_RNA) where: Base-Base interactions energy: -1611.559 where: short stacking energy: -690.559 Base-Backbone interact. energy: -1.739 local terms energy: -707.656918 where: bonds (distance) C4'-P energy: -126.137 bonds (distance) P-C4' energy: -123.013 flat angles C4'-P-C4' energy: -156.332 flat angles P-C4'-P energy: -90.668 tors. eta vs tors. theta energy: -211.507 Dist. restrs. and SS energy: 10.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2191.556248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.556248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.458911 (E_RNA) where: Base-Base interactions energy: -1511.301 where: short stacking energy: -665.735 Base-Backbone interact. energy: -1.206 local terms energy: -684.952506 where: bonds (distance) C4'-P energy: -127.544 bonds (distance) P-C4' energy: -135.205 flat angles C4'-P-C4' energy: -135.305 flat angles P-C4'-P energy: -93.100 tors. eta vs tors. theta energy: -193.799 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2212.490896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.490896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.110156 (E_RNA) where: Base-Base interactions energy: -1560.782 where: short stacking energy: -669.297 Base-Backbone interact. energy: -2.955 local terms energy: -651.373070 where: bonds (distance) C4'-P energy: -100.004 bonds (distance) P-C4' energy: -115.605 flat angles C4'-P-C4' energy: -148.625 flat angles P-C4'-P energy: -99.396 tors. eta vs tors. theta energy: -187.743 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2140.804804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.804804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.038379 (E_RNA) where: Base-Base interactions energy: -1473.084 where: short stacking energy: -635.571 Base-Backbone interact. energy: -1.862 local terms energy: -674.093158 where: bonds (distance) C4'-P energy: -125.149 bonds (distance) P-C4' energy: -122.202 flat angles C4'-P-C4' energy: -138.577 flat angles P-C4'-P energy: -91.874 tors. eta vs tors. theta energy: -196.292 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2010.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.807749 (E_RNA) where: Base-Base interactions energy: -1414.212 where: short stacking energy: -584.445 Base-Backbone interact. energy: 0.533 local terms energy: -605.128478 where: bonds (distance) C4'-P energy: -95.647 bonds (distance) P-C4' energy: -123.686 flat angles C4'-P-C4' energy: -132.734 flat angles P-C4'-P energy: -93.704 tors. eta vs tors. theta energy: -159.357 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1958.142147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.142147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.285493 (E_RNA) where: Base-Base interactions energy: -1375.142 where: short stacking energy: -599.137 Base-Backbone interact. energy: 1.930 local terms energy: -597.073363 where: bonds (distance) C4'-P energy: -103.911 bonds (distance) P-C4' energy: -118.929 flat angles C4'-P-C4' energy: -108.710 flat angles P-C4'-P energy: -81.530 tors. eta vs tors. theta energy: -183.994 Dist. restrs. and SS energy: 12.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1869.200839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.200839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.164057 (E_RNA) where: Base-Base interactions energy: -1320.003 where: short stacking energy: -565.135 Base-Backbone interact. energy: -0.458 local terms energy: -558.703103 where: bonds (distance) C4'-P energy: -99.159 bonds (distance) P-C4' energy: -101.935 flat angles C4'-P-C4' energy: -126.240 flat angles P-C4'-P energy: -68.507 tors. eta vs tors. theta energy: -162.863 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1799.723736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.723736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.772093 (E_RNA) where: Base-Base interactions energy: -1267.650 where: short stacking energy: -522.851 Base-Backbone interact. energy: 0.969 local terms energy: -546.090532 where: bonds (distance) C4'-P energy: -94.136 bonds (distance) P-C4' energy: -84.949 flat angles C4'-P-C4' energy: -134.561 flat angles P-C4'-P energy: -64.378 tors. eta vs tors. theta energy: -168.066 Dist. restrs. and SS energy: 13.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1686.832688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.832688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.532936 (E_RNA) where: Base-Base interactions energy: -1152.036 where: short stacking energy: -474.360 Base-Backbone interact. energy: 0.028 local terms energy: -558.524649 where: bonds (distance) C4'-P energy: -95.660 bonds (distance) P-C4' energy: -116.282 flat angles C4'-P-C4' energy: -124.244 flat angles P-C4'-P energy: -77.419 tors. eta vs tors. theta energy: -144.920 Dist. restrs. and SS energy: 23.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2336.809084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.809084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.102196 (E_RNA) where: Base-Base interactions energy: -1612.844 where: short stacking energy: -694.053 Base-Backbone interact. energy: -2.529 local terms energy: -731.729768 where: bonds (distance) C4'-P energy: -127.171 bonds (distance) P-C4' energy: -130.800 flat angles C4'-P-C4' energy: -152.722 flat angles P-C4'-P energy: -109.823 tors. eta vs tors. theta energy: -211.213 Dist. restrs. and SS energy: 10.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2318.328757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.328757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.331204 (E_RNA) where: Base-Base interactions energy: -1636.953 where: short stacking energy: -697.009 Base-Backbone interact. energy: 0.626 local terms energy: -687.004271 where: bonds (distance) C4'-P energy: -127.677 bonds (distance) P-C4' energy: -112.372 flat angles C4'-P-C4' energy: -145.369 flat angles P-C4'-P energy: -92.216 tors. eta vs tors. theta energy: -209.370 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2230.187404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.187404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.363743 (E_RNA) where: Base-Base interactions energy: -1543.929 where: short stacking energy: -660.430 Base-Backbone interact. energy: -0.106 local terms energy: -691.328741 where: bonds (distance) C4'-P energy: -115.690 bonds (distance) P-C4' energy: -124.435 flat angles C4'-P-C4' energy: -134.094 flat angles P-C4'-P energy: -103.190 tors. eta vs tors. theta energy: -213.920 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2182.947149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.947149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.465236 (E_RNA) where: Base-Base interactions energy: -1542.097 where: short stacking energy: -686.330 Base-Backbone interact. energy: -1.000 local terms energy: -644.368727 where: bonds (distance) C4'-P energy: -94.101 bonds (distance) P-C4' energy: -119.725 flat angles C4'-P-C4' energy: -146.098 flat angles P-C4'-P energy: -89.898 tors. eta vs tors. theta energy: -194.546 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2192.078586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.078586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.032319 (E_RNA) where: Base-Base interactions energy: -1518.751 where: short stacking energy: -651.524 Base-Backbone interact. energy: -1.336 local terms energy: -676.945596 where: bonds (distance) C4'-P energy: -121.475 bonds (distance) P-C4' energy: -109.712 flat angles C4'-P-C4' energy: -145.733 flat angles P-C4'-P energy: -95.967 tors. eta vs tors. theta energy: -204.058 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1976.402532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.402532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.315155 (E_RNA) where: Base-Base interactions energy: -1370.199 where: short stacking energy: -584.080 Base-Backbone interact. energy: -2.697 local terms energy: -614.419013 where: bonds (distance) C4'-P energy: -110.579 bonds (distance) P-C4' energy: -104.483 flat angles C4'-P-C4' energy: -128.172 flat angles P-C4'-P energy: -87.822 tors. eta vs tors. theta energy: -183.363 Dist. restrs. and SS energy: 10.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1906.444073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.444073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.767140 (E_RNA) where: Base-Base interactions energy: -1348.518 where: short stacking energy: -582.706 Base-Backbone interact. energy: -1.280 local terms energy: -575.969189 where: bonds (distance) C4'-P energy: -98.962 bonds (distance) P-C4' energy: -110.923 flat angles C4'-P-C4' energy: -118.536 flat angles P-C4'-P energy: -79.572 tors. eta vs tors. theta energy: -167.977 Dist. restrs. and SS energy: 19.323 (S_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: 327 Temperature: 1.250000 Total energy: -1855.292236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.292236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.928881 (E_RNA) where: Base-Base interactions energy: -1289.672 where: short stacking energy: -554.325 Base-Backbone interact. energy: 0.840 local terms energy: -575.096448 where: bonds (distance) C4'-P energy: -101.009 bonds (distance) P-C4' energy: -107.876 flat angles C4'-P-C4' energy: -136.334 flat angles P-C4'-P energy: -75.303 tors. eta vs tors. theta energy: -154.574 Dist. restrs. and SS energy: 8.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1783.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.072601 (E_RNA) where: Base-Base interactions energy: -1263.136 where: short stacking energy: -514.159 Base-Backbone interact. energy: 3.176 local terms energy: -533.112672 where: bonds (distance) C4'-P energy: -103.820 bonds (distance) P-C4' energy: -113.967 flat angles C4'-P-C4' energy: -114.917 flat angles P-C4'-P energy: -63.517 tors. eta vs tors. theta energy: -136.892 Dist. restrs. and SS energy: 9.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1662.069727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.069727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.667395 (E_RNA) where: Base-Base interactions energy: -1192.619 where: short stacking energy: -485.872 Base-Backbone interact. energy: -3.194 local terms energy: -494.854172 where: bonds (distance) C4'-P energy: -87.864 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -102.571 flat angles P-C4'-P energy: -76.183 tors. eta vs tors. theta energy: -124.147 Dist. restrs. and SS energy: 28.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2371.321490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.321490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.943911 (E_RNA) where: Base-Base interactions energy: -1658.823 where: short stacking energy: -729.932 Base-Backbone interact. energy: -1.544 local terms energy: -720.576357 where: bonds (distance) C4'-P energy: -129.934 bonds (distance) P-C4' energy: -124.628 flat angles C4'-P-C4' energy: -154.418 flat angles P-C4'-P energy: -88.201 tors. eta vs tors. theta energy: -223.395 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2295.296398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.296398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.146774 (E_RNA) where: Base-Base interactions energy: -1584.621 where: short stacking energy: -688.032 Base-Backbone interact. energy: -3.146 local terms energy: -718.379656 where: bonds (distance) C4'-P energy: -124.771 bonds (distance) P-C4' energy: -136.759 flat angles C4'-P-C4' energy: -154.939 flat angles P-C4'-P energy: -91.079 tors. eta vs tors. theta energy: -210.833 Dist. restrs. and SS energy: 10.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2216.670861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.670861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.707324 (E_RNA) where: Base-Base interactions energy: -1517.026 where: short stacking energy: -682.739 Base-Backbone interact. energy: 0.028 local terms energy: -703.710034 where: bonds (distance) C4'-P energy: -119.117 bonds (distance) P-C4' energy: -135.496 flat angles C4'-P-C4' energy: -138.509 flat angles P-C4'-P energy: -100.789 tors. eta vs tors. theta energy: -209.799 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2158.977787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.977787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.664615 (E_RNA) where: Base-Base interactions energy: -1521.305 where: short stacking energy: -645.880 Base-Backbone interact. energy: -3.079 local terms energy: -641.280933 where: bonds (distance) C4'-P energy: -112.741 bonds (distance) P-C4' energy: -111.179 flat angles C4'-P-C4' energy: -126.625 flat angles P-C4'-P energy: -101.218 tors. eta vs tors. theta energy: -189.519 Dist. restrs. and SS energy: 6.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2181.449305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.449305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.400954 (E_RNA) where: Base-Base interactions energy: -1518.217 where: short stacking energy: -685.698 Base-Backbone interact. energy: 0.178 local terms energy: -669.361658 where: bonds (distance) C4'-P energy: -109.984 bonds (distance) P-C4' energy: -115.642 flat angles C4'-P-C4' energy: -140.452 flat angles P-C4'-P energy: -96.755 tors. eta vs tors. theta energy: -206.528 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1986.110445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.110445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.652358 (E_RNA) where: Base-Base interactions energy: -1375.726 where: short stacking energy: -591.995 Base-Backbone interact. energy: 4.781 local terms energy: -624.707903 where: bonds (distance) C4'-P energy: -116.113 bonds (distance) P-C4' energy: -101.329 flat angles C4'-P-C4' energy: -131.665 flat angles P-C4'-P energy: -95.551 tors. eta vs tors. theta energy: -180.050 Dist. restrs. and SS energy: 9.542 (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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1945.062173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.062173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.344186 (E_RNA) where: Base-Base interactions energy: -1379.768 where: short stacking energy: -575.729 Base-Backbone interact. energy: -3.189 local terms energy: -571.387624 where: bonds (distance) C4'-P energy: -114.933 bonds (distance) P-C4' energy: -104.755 flat angles C4'-P-C4' energy: -114.101 flat angles P-C4'-P energy: -67.347 tors. eta vs tors. theta energy: -170.252 Dist. restrs. and SS energy: 9.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1859.411896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.411896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.005660 (E_RNA) where: Base-Base interactions energy: -1302.452 where: short stacking energy: -560.597 Base-Backbone interact. energy: -2.188 local terms energy: -561.365111 where: bonds (distance) C4'-P energy: -100.006 bonds (distance) P-C4' energy: -102.772 flat angles C4'-P-C4' energy: -122.043 flat angles P-C4'-P energy: -78.557 tors. eta vs tors. theta energy: -157.987 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1701.026461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.548313 (E_RNA) where: Base-Base interactions energy: -1189.786 where: short stacking energy: -510.433 Base-Backbone interact. energy: -2.237 local terms energy: -519.525954 where: bonds (distance) C4'-P energy: -106.420 bonds (distance) P-C4' energy: -110.756 flat angles C4'-P-C4' energy: -106.998 flat angles P-C4'-P energy: -61.008 tors. eta vs tors. theta energy: -134.345 Dist. restrs. and SS energy: 10.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1656.699682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.699682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.005818 (E_RNA) where: Base-Base interactions energy: -1180.057 where: short stacking energy: -477.096 Base-Backbone interact. energy: -2.487 local terms energy: -486.461724 where: bonds (distance) C4'-P energy: -71.094 bonds (distance) P-C4' energy: -98.168 flat angles C4'-P-C4' energy: -105.123 flat angles P-C4'-P energy: -78.114 tors. eta vs tors. theta energy: -133.962 Dist. restrs. and SS energy: 12.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2372.006570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.006570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.121692 (E_RNA) where: Base-Base interactions energy: -1647.590 where: short stacking energy: -731.247 Base-Backbone interact. energy: -0.740 local terms energy: -729.791810 where: bonds (distance) C4'-P energy: -131.668 bonds (distance) P-C4' energy: -124.786 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -101.169 tors. eta vs tors. theta energy: -221.697 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2300.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.546798 (E_RNA) where: Base-Base interactions energy: -1596.609 where: short stacking energy: -690.479 Base-Backbone interact. energy: -2.263 local terms energy: -711.674576 where: bonds (distance) C4'-P energy: -136.925 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -149.187 flat angles P-C4'-P energy: -96.441 tors. eta vs tors. theta energy: -203.518 Dist. restrs. and SS energy: 10.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2187.753836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.753836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.902649 (E_RNA) where: Base-Base interactions energy: -1519.061 where: short stacking energy: -676.360 Base-Backbone interact. energy: -1.801 local terms energy: -674.040790 where: bonds (distance) C4'-P energy: -120.480 bonds (distance) P-C4' energy: -116.831 flat angles C4'-P-C4' energy: -143.498 flat angles P-C4'-P energy: -93.629 tors. eta vs tors. theta energy: -199.603 Dist. restrs. and SS energy: 7.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2138.884863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.884863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.181703 (E_RNA) where: Base-Base interactions energy: -1478.370 where: short stacking energy: -636.091 Base-Backbone interact. energy: -1.349 local terms energy: -665.462180 where: bonds (distance) C4'-P energy: -128.338 bonds (distance) P-C4' energy: -109.873 flat angles C4'-P-C4' energy: -147.788 flat angles P-C4'-P energy: -97.826 tors. eta vs tors. theta energy: -181.636 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2145.496356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.496356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.307308 (E_RNA) where: Base-Base interactions energy: -1519.754 where: short stacking energy: -660.433 Base-Backbone interact. energy: 2.336 local terms energy: -635.889393 where: bonds (distance) C4'-P energy: -101.464 bonds (distance) P-C4' energy: -107.404 flat angles C4'-P-C4' energy: -134.205 flat angles P-C4'-P energy: -96.457 tors. eta vs tors. theta energy: -196.360 Dist. restrs. and SS energy: 7.811 (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: 329 Temperature: 1.150000 Total energy: -2014.375138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.375138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.718728 (E_RNA) where: Base-Base interactions energy: -1410.930 where: short stacking energy: -601.293 Base-Backbone interact. energy: 0.219 local terms energy: -610.008224 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -111.548 flat angles C4'-P-C4' energy: -122.607 flat angles P-C4'-P energy: -82.999 tors. eta vs tors. theta energy: -182.333 Dist. restrs. and SS energy: 6.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1937.848186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.848186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.588172 (E_RNA) where: Base-Base interactions energy: -1365.869 where: short stacking energy: -592.445 Base-Backbone interact. energy: 4.401 local terms energy: -586.120558 where: bonds (distance) C4'-P energy: -88.709 bonds (distance) P-C4' energy: -115.692 flat angles C4'-P-C4' energy: -127.593 flat angles P-C4'-P energy: -85.618 tors. eta vs tors. theta energy: -168.508 Dist. restrs. and SS energy: 9.740 (S_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: 329 Temperature: 1.250000 Total energy: -1855.088449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.088449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.033063 (E_RNA) where: Base-Base interactions energy: -1289.107 where: short stacking energy: -532.458 Base-Backbone interact. energy: 0.368 local terms energy: -572.293914 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -119.190 flat angles C4'-P-C4' energy: -121.227 flat angles P-C4'-P energy: -70.885 tors. eta vs tors. theta energy: -147.259 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1665.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.877946 (E_RNA) where: Base-Base interactions energy: -1145.331 where: short stacking energy: -470.923 Base-Backbone interact. energy: -3.258 local terms energy: -529.288121 where: bonds (distance) C4'-P energy: -108.432 bonds (distance) P-C4' energy: -102.889 flat angles C4'-P-C4' energy: -118.702 flat angles P-C4'-P energy: -63.234 tors. eta vs tors. theta energy: -136.032 Dist. restrs. and SS energy: 12.668 (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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1614.532635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.532635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.184539 (E_RNA) where: Base-Base interactions energy: -1128.532 where: short stacking energy: -433.327 Base-Backbone interact. energy: 1.703 local terms energy: -496.355989 where: bonds (distance) C4'-P energy: -91.618 bonds (distance) P-C4' energy: -99.187 flat angles C4'-P-C4' energy: -106.004 flat angles P-C4'-P energy: -76.081 tors. eta vs tors. theta energy: -123.466 Dist. restrs. and SS energy: 8.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2369.080015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.080015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.467433 (E_RNA) where: Base-Base interactions energy: -1648.347 where: short stacking energy: -730.779 Base-Backbone interact. energy: -1.540 local terms energy: -724.580302 where: bonds (distance) C4'-P energy: -127.877 bonds (distance) P-C4' energy: -117.336 flat angles C4'-P-C4' energy: -143.700 flat angles P-C4'-P energy: -109.410 tors. eta vs tors. theta energy: -226.258 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: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2312.585287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.585287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.548006 (E_RNA) where: Base-Base interactions energy: -1623.086 where: short stacking energy: -716.722 Base-Backbone interact. energy: -4.789 local terms energy: -693.672429 where: bonds (distance) C4'-P energy: -111.365 bonds (distance) P-C4' energy: -128.330 flat angles C4'-P-C4' energy: -137.456 flat angles P-C4'-P energy: -96.954 tors. eta vs tors. theta energy: -219.567 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2208.905247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.905247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.693909 (E_RNA) where: Base-Base interactions energy: -1508.835 where: short stacking energy: -673.771 Base-Backbone interact. energy: -1.450 local terms energy: -705.408565 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -130.815 flat angles C4'-P-C4' energy: -143.388 flat angles P-C4'-P energy: -99.092 tors. eta vs tors. theta energy: -201.319 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2151.434191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.303666 (E_RNA) where: Base-Base interactions energy: -1495.912 where: short stacking energy: -654.012 Base-Backbone interact. energy: -2.621 local terms energy: -658.771374 where: bonds (distance) C4'-P energy: -102.107 bonds (distance) P-C4' energy: -143.933 flat angles C4'-P-C4' energy: -130.024 flat angles P-C4'-P energy: -90.135 tors. eta vs tors. theta energy: -192.572 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2173.934282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.934282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.768305 (E_RNA) where: Base-Base interactions energy: -1523.266 where: short stacking energy: -661.803 Base-Backbone interact. energy: 1.273 local terms energy: -660.775063 where: bonds (distance) C4'-P energy: -112.917 bonds (distance) P-C4' energy: -113.203 flat angles C4'-P-C4' energy: -142.483 flat angles P-C4'-P energy: -88.770 tors. eta vs tors. theta energy: -203.402 Dist. restrs. and SS energy: 8.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2017.869967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.869967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.084967 (E_RNA) where: Base-Base interactions energy: -1402.638 where: short stacking energy: -611.282 Base-Backbone interact. energy: 1.506 local terms energy: -627.952987 where: bonds (distance) C4'-P energy: -109.149 bonds (distance) P-C4' energy: -116.067 flat angles C4'-P-C4' energy: -132.684 flat angles P-C4'-P energy: -83.846 tors. eta vs tors. theta energy: -186.207 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1913.213902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.213902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.320200 (E_RNA) where: Base-Base interactions energy: -1345.439 where: short stacking energy: -559.847 Base-Backbone interact. energy: -0.658 local terms energy: -576.223789 where: bonds (distance) C4'-P energy: -101.439 bonds (distance) P-C4' energy: -112.943 flat angles C4'-P-C4' energy: -120.614 flat angles P-C4'-P energy: -77.630 tors. eta vs tors. theta energy: -163.597 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: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1871.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.393273 (E_RNA) where: Base-Base interactions energy: -1307.098 where: short stacking energy: -547.438 Base-Backbone interact. energy: 2.101 local terms energy: -571.396039 where: bonds (distance) C4'-P energy: -102.587 bonds (distance) P-C4' energy: -105.265 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -81.449 tors. eta vs tors. theta energy: -154.541 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1733.652244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.652244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.353003 (E_RNA) where: Base-Base interactions energy: -1240.033 where: short stacking energy: -506.614 Base-Backbone interact. energy: 1.100 local terms energy: -510.419937 where: bonds (distance) C4'-P energy: -97.092 bonds (distance) P-C4' energy: -116.260 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -50.244 tors. eta vs tors. theta energy: -140.465 Dist. restrs. and SS energy: 15.701 (S_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: 330 Temperature: 1.350000 Total energy: -1622.150145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.150145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.180364 (E_RNA) where: Base-Base interactions energy: -1139.018 where: short stacking energy: -467.122 Base-Backbone interact. energy: 0.379 local terms energy: -502.540676 where: bonds (distance) C4'-P energy: -86.190 bonds (distance) P-C4' energy: -92.571 flat angles C4'-P-C4' energy: -119.188 flat angles P-C4'-P energy: -69.073 tors. eta vs tors. theta energy: -135.519 Dist. restrs. and SS energy: 19.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2380.868278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.868278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.184130 (E_RNA) where: Base-Base interactions energy: -1662.951 where: short stacking energy: -746.668 Base-Backbone interact. energy: -0.900 local terms energy: -723.332727 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -136.332 flat angles C4'-P-C4' energy: -136.519 flat angles P-C4'-P energy: -93.067 tors. eta vs tors. theta energy: -231.266 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2338.793580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.793580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.240163 (E_RNA) where: Base-Base interactions energy: -1624.485 where: short stacking energy: -695.242 Base-Backbone interact. energy: -1.954 local terms energy: -720.801235 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -123.140 flat angles C4'-P-C4' energy: -146.755 flat angles P-C4'-P energy: -106.115 tors. eta vs tors. theta energy: -224.667 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2195.852661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.852661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.010988 (E_RNA) where: Base-Base interactions energy: -1528.199 where: short stacking energy: -667.667 Base-Backbone interact. energy: -1.906 local terms energy: -671.905070 where: bonds (distance) C4'-P energy: -132.217 bonds (distance) P-C4' energy: -106.479 flat angles C4'-P-C4' energy: -141.057 flat angles P-C4'-P energy: -92.618 tors. eta vs tors. theta energy: -199.534 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2157.128477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.128477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.617773 (E_RNA) where: Base-Base interactions energy: -1515.458 where: short stacking energy: -653.402 Base-Backbone interact. energy: -1.421 local terms energy: -647.739037 where: bonds (distance) C4'-P energy: -122.307 bonds (distance) P-C4' energy: -102.313 flat angles C4'-P-C4' energy: -141.140 flat angles P-C4'-P energy: -85.793 tors. eta vs tors. theta energy: -196.187 Dist. restrs. and SS energy: 7.489 (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: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2191.346716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.113435 (E_RNA) where: Base-Base interactions energy: -1549.186 where: short stacking energy: -666.168 Base-Backbone interact. energy: 0.025 local terms energy: -646.951920 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -119.774 flat angles C4'-P-C4' energy: -145.587 flat angles P-C4'-P energy: -73.319 tors. eta vs tors. theta energy: -194.149 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: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1948.299158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.299158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.593088 (E_RNA) where: Base-Base interactions energy: -1355.235 where: short stacking energy: -581.258 Base-Backbone interact. energy: 0.475 local terms energy: -598.833645 where: bonds (distance) C4'-P energy: -100.789 bonds (distance) P-C4' energy: -126.334 flat angles C4'-P-C4' energy: -125.148 flat angles P-C4'-P energy: -78.407 tors. eta vs tors. theta energy: -168.155 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1944.538923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.538923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.489889 (E_RNA) where: Base-Base interactions energy: -1357.279 where: short stacking energy: -600.330 Base-Backbone interact. energy: 1.154 local terms energy: -598.364823 where: bonds (distance) C4'-P energy: -110.606 bonds (distance) P-C4' energy: -110.579 flat angles C4'-P-C4' energy: -125.442 flat angles P-C4'-P energy: -73.227 tors. eta vs tors. theta energy: -178.511 Dist. restrs. and SS energy: 9.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1879.073310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.073310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.464355 (E_RNA) where: Base-Base interactions energy: -1337.182 where: short stacking energy: -588.633 Base-Backbone interact. energy: 3.250 local terms energy: -554.531687 where: bonds (distance) C4'-P energy: -77.365 bonds (distance) P-C4' energy: -98.734 flat angles C4'-P-C4' energy: -127.132 flat angles P-C4'-P energy: -89.754 tors. eta vs tors. theta energy: -161.547 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1795.040802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.040802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.586774 (E_RNA) where: Base-Base interactions energy: -1255.495 where: short stacking energy: -547.387 Base-Backbone interact. energy: -2.274 local terms energy: -549.817841 where: bonds (distance) C4'-P energy: -102.018 bonds (distance) P-C4' energy: -110.712 flat angles C4'-P-C4' energy: -113.960 flat angles P-C4'-P energy: -68.943 tors. eta vs tors. theta energy: -154.185 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: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1676.431232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.431232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.680162 (E_RNA) where: Base-Base interactions energy: -1178.764 where: short stacking energy: -499.608 Base-Backbone interact. energy: 6.075 local terms energy: -516.990737 where: bonds (distance) C4'-P energy: -96.814 bonds (distance) P-C4' energy: -98.964 flat angles C4'-P-C4' energy: -117.060 flat angles P-C4'-P energy: -60.143 tors. eta vs tors. theta energy: -144.009 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2361.481328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.481328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.989975 (E_RNA) where: Base-Base interactions energy: -1642.079 where: short stacking energy: -736.923 Base-Backbone interact. energy: -2.211 local terms energy: -722.700042 where: bonds (distance) C4'-P energy: -118.407 bonds (distance) P-C4' energy: -115.046 flat angles C4'-P-C4' energy: -159.618 flat angles P-C4'-P energy: -103.299 tors. eta vs tors. theta energy: -226.330 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2303.945746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.945746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.167504 (E_RNA) where: Base-Base interactions energy: -1629.280 where: short stacking energy: -717.653 Base-Backbone interact. energy: -0.562 local terms energy: -690.325863 where: bonds (distance) C4'-P energy: -110.390 bonds (distance) P-C4' energy: -126.337 flat angles C4'-P-C4' energy: -149.172 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -216.928 Dist. restrs. and SS energy: 16.222 (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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2219.252943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.252943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.532088 (E_RNA) where: Base-Base interactions energy: -1521.209 where: short stacking energy: -657.367 Base-Backbone interact. energy: -2.612 local terms energy: -702.711005 where: bonds (distance) C4'-P energy: -125.122 bonds (distance) P-C4' energy: -132.056 flat angles C4'-P-C4' energy: -148.070 flat angles P-C4'-P energy: -93.653 tors. eta vs tors. theta energy: -203.810 Dist. restrs. and SS energy: 7.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2136.158695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.158695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.710569 (E_RNA) where: Base-Base interactions energy: -1515.977 where: short stacking energy: -635.630 Base-Backbone interact. energy: -1.437 local terms energy: -626.296113 where: bonds (distance) C4'-P energy: -113.652 bonds (distance) P-C4' energy: -105.091 flat angles C4'-P-C4' energy: -130.183 flat angles P-C4'-P energy: -84.277 tors. eta vs tors. theta energy: -193.092 Dist. restrs. and SS energy: 7.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2170.046422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.046422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.571052 (E_RNA) where: Base-Base interactions energy: -1531.515 where: short stacking energy: -652.107 Base-Backbone interact. energy: -1.934 local terms energy: -642.122261 where: bonds (distance) C4'-P energy: -105.557 bonds (distance) P-C4' energy: -97.259 flat angles C4'-P-C4' energy: -147.731 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -207.510 Dist. restrs. and SS energy: 5.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1980.869347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.869347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.994757 (E_RNA) where: Base-Base interactions energy: -1359.010 where: short stacking energy: -602.957 Base-Backbone interact. energy: -3.375 local terms energy: -624.609665 where: bonds (distance) C4'-P energy: -109.936 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -145.757 flat angles P-C4'-P energy: -78.776 tors. eta vs tors. theta energy: -168.120 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1953.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.911913 (E_RNA) where: Base-Base interactions energy: -1393.970 where: short stacking energy: -581.955 Base-Backbone interact. energy: -1.876 local terms energy: -567.066294 where: bonds (distance) C4'-P energy: -96.401 bonds (distance) P-C4' energy: -123.567 flat angles C4'-P-C4' energy: -118.646 flat angles P-C4'-P energy: -61.403 tors. eta vs tors. theta energy: -167.050 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. 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: -1838.644634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.644634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.108125 (E_RNA) where: Base-Base interactions energy: -1299.424 where: short stacking energy: -532.275 Base-Backbone interact. energy: 0.293 local terms energy: -548.977513 where: bonds (distance) C4'-P energy: -106.251 bonds (distance) P-C4' energy: -104.648 flat angles C4'-P-C4' energy: -120.216 flat angles P-C4'-P energy: -68.220 tors. eta vs tors. theta energy: -149.642 Dist. restrs. and SS energy: 9.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1725.170609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.170609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.652502 (E_RNA) where: Base-Base interactions energy: -1218.080 where: short stacking energy: -512.753 Base-Backbone interact. energy: -2.106 local terms energy: -520.466778 where: bonds (distance) C4'-P energy: -99.394 bonds (distance) P-C4' energy: -98.575 flat angles C4'-P-C4' energy: -111.993 flat angles P-C4'-P energy: -73.963 tors. eta vs tors. theta energy: -136.542 Dist. restrs. and SS energy: 15.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1632.113708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.113708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.947767 (E_RNA) where: Base-Base interactions energy: -1149.208 where: short stacking energy: -490.153 Base-Backbone interact. energy: -2.482 local terms energy: -505.258120 where: bonds (distance) C4'-P energy: -99.081 bonds (distance) P-C4' energy: -78.262 flat angles C4'-P-C4' energy: -115.521 flat angles P-C4'-P energy: -89.391 tors. eta vs tors. theta energy: -123.003 Dist. restrs. and SS energy: 24.834 (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: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2339.464425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.464425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.140341 (E_RNA) where: Base-Base interactions energy: -1625.107 where: short stacking energy: -707.029 Base-Backbone interact. energy: -2.610 local terms energy: -716.423610 where: bonds (distance) C4'-P energy: -130.837 bonds (distance) P-C4' energy: -117.206 flat angles C4'-P-C4' energy: -149.243 flat angles P-C4'-P energy: -101.449 tors. eta vs tors. theta energy: -217.688 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2277.888480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.888480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.468701 (E_RNA) where: Base-Base interactions energy: -1571.229 where: short stacking energy: -713.352 Base-Backbone interact. energy: -0.033 local terms energy: -709.206765 where: bonds (distance) C4'-P energy: -130.189 bonds (distance) P-C4' energy: -125.473 flat angles C4'-P-C4' energy: -147.818 flat angles P-C4'-P energy: -97.993 tors. eta vs tors. theta energy: -207.734 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2253.448854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.448854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.107171 (E_RNA) where: Base-Base interactions energy: -1582.911 where: short stacking energy: -689.632 Base-Backbone interact. energy: 1.724 local terms energy: -682.920419 where: bonds (distance) C4'-P energy: -120.646 bonds (distance) P-C4' energy: -119.228 flat angles C4'-P-C4' energy: -145.799 flat angles P-C4'-P energy: -91.116 tors. eta vs tors. theta energy: -206.132 Dist. restrs. and SS energy: 10.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2185.055695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.055695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.470539 (E_RNA) where: Base-Base interactions energy: -1511.870 where: short stacking energy: -631.452 Base-Backbone interact. energy: 0.256 local terms energy: -683.856661 where: bonds (distance) C4'-P energy: -130.399 bonds (distance) P-C4' energy: -127.630 flat angles C4'-P-C4' energy: -143.998 flat angles P-C4'-P energy: -87.858 tors. eta vs tors. theta energy: -193.971 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2082.856433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.856433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.655136 (E_RNA) where: Base-Base interactions energy: -1445.984 where: short stacking energy: -630.729 Base-Backbone interact. energy: -1.214 local terms energy: -642.457040 where: bonds (distance) C4'-P energy: -114.395 bonds (distance) P-C4' energy: -124.396 flat angles C4'-P-C4' energy: -128.858 flat angles P-C4'-P energy: -80.749 tors. eta vs tors. theta energy: -194.060 Dist. restrs. and SS energy: 6.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2013.361481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.361481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.799126 (E_RNA) where: Base-Base interactions energy: -1400.334 where: short stacking energy: -607.902 Base-Backbone interact. energy: -2.786 local terms energy: -616.678575 where: bonds (distance) C4'-P energy: -116.576 bonds (distance) P-C4' energy: -106.360 flat angles C4'-P-C4' energy: -127.656 flat angles P-C4'-P energy: -100.395 tors. eta vs tors. theta energy: -165.691 Dist. restrs. and SS energy: 6.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1930.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.250813 (E_RNA) where: Base-Base interactions energy: -1366.375 where: short stacking energy: -581.962 Base-Backbone interact. energy: -0.339 local terms energy: -571.536729 where: bonds (distance) C4'-P energy: -102.320 bonds (distance) P-C4' energy: -108.563 flat angles C4'-P-C4' energy: -126.460 flat angles P-C4'-P energy: -70.354 tors. eta vs tors. theta energy: -163.840 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1859.208174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.208174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.213653 (E_RNA) where: Base-Base interactions energy: -1314.864 where: short stacking energy: -575.920 Base-Backbone interact. energy: 3.453 local terms energy: -558.802409 where: bonds (distance) C4'-P energy: -92.370 bonds (distance) P-C4' energy: -103.992 flat angles C4'-P-C4' energy: -129.437 flat angles P-C4'-P energy: -72.276 tors. eta vs tors. theta energy: -160.728 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1736.654102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.654102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.639451 (E_RNA) where: Base-Base interactions energy: -1220.736 where: short stacking energy: -508.765 Base-Backbone interact. energy: -1.635 local terms energy: -529.268412 where: bonds (distance) C4'-P energy: -105.009 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -117.497 flat angles P-C4'-P energy: -57.896 tors. eta vs tors. theta energy: -142.356 Dist. restrs. and SS energy: 14.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1582.838706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.838706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.945409 (E_RNA) where: Base-Base interactions energy: -1129.097 where: short stacking energy: -453.625 Base-Backbone interact. energy: -2.163 local terms energy: -465.685181 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -87.154 flat angles C4'-P-C4' energy: -97.459 flat angles P-C4'-P energy: -64.548 tors. eta vs tors. theta energy: -112.143 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2359.920690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.920690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.321988 (E_RNA) where: Base-Base interactions energy: -1631.038 where: short stacking energy: -728.019 Base-Backbone interact. energy: 0.275 local terms energy: -737.559209 where: bonds (distance) C4'-P energy: -123.541 bonds (distance) P-C4' energy: -138.235 flat angles C4'-P-C4' energy: -155.956 flat angles P-C4'-P energy: -95.644 tors. eta vs tors. theta energy: -224.184 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2281.777333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.777333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.424884 (E_RNA) where: Base-Base interactions energy: -1577.352 where: short stacking energy: -709.438 Base-Backbone interact. energy: -1.608 local terms energy: -712.465453 where: bonds (distance) C4'-P energy: -113.719 bonds (distance) P-C4' energy: -129.044 flat angles C4'-P-C4' energy: -150.766 flat angles P-C4'-P energy: -105.607 tors. eta vs tors. theta energy: -213.330 Dist. restrs. and SS energy: 9.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2231.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.403994 (E_RNA) where: Base-Base interactions energy: -1580.370 where: short stacking energy: -687.782 Base-Backbone interact. energy: -2.623 local terms energy: -656.410891 where: bonds (distance) C4'-P energy: -124.944 bonds (distance) P-C4' energy: -105.456 flat angles C4'-P-C4' energy: -146.609 flat angles P-C4'-P energy: -86.323 tors. eta vs tors. theta energy: -193.079 Dist. restrs. and SS energy: 7.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2227.109710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.109710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.014561 (E_RNA) where: Base-Base interactions energy: -1561.273 where: short stacking energy: -671.202 Base-Backbone interact. energy: 0.644 local terms energy: -676.385697 where: bonds (distance) C4'-P energy: -126.211 bonds (distance) P-C4' energy: -101.943 flat angles C4'-P-C4' energy: -144.059 flat angles P-C4'-P energy: -96.909 tors. eta vs tors. theta energy: -207.264 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2083.418179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.472778 (E_RNA) where: Base-Base interactions energy: -1457.501 where: short stacking energy: -619.592 Base-Backbone interact. energy: -2.742 local terms energy: -635.229837 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -119.446 flat angles C4'-P-C4' energy: -135.501 flat angles P-C4'-P energy: -88.537 tors. eta vs tors. theta energy: -179.231 Dist. restrs. and SS energy: 12.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1988.086832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.086832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.920057 (E_RNA) where: Base-Base interactions energy: -1397.389 where: short stacking energy: -594.939 Base-Backbone interact. energy: 1.963 local terms energy: -603.493956 where: bonds (distance) C4'-P energy: -109.726 bonds (distance) P-C4' energy: -115.874 flat angles C4'-P-C4' energy: -123.882 flat angles P-C4'-P energy: -78.384 tors. eta vs tors. theta energy: -175.628 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1933.318777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.318777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.933116 (E_RNA) where: Base-Base interactions energy: -1357.288 where: short stacking energy: -569.825 Base-Backbone interact. energy: 0.421 local terms energy: -582.065993 where: bonds (distance) C4'-P energy: -109.669 bonds (distance) P-C4' energy: -93.325 flat angles C4'-P-C4' energy: -128.360 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -162.074 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: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1856.580406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.580406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.659694 (E_RNA) where: Base-Base interactions energy: -1304.970 where: short stacking energy: -551.309 Base-Backbone interact. energy: -5.111 local terms energy: -552.578465 where: bonds (distance) C4'-P energy: -112.907 bonds (distance) P-C4' energy: -98.466 flat angles C4'-P-C4' energy: -117.727 flat angles P-C4'-P energy: -62.265 tors. eta vs tors. theta energy: -161.213 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: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1739.041364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.041364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.992644 (E_RNA) where: Base-Base interactions energy: -1241.580 where: short stacking energy: -530.657 Base-Backbone interact. energy: -1.700 local terms energy: -507.712765 where: bonds (distance) C4'-P energy: -106.365 bonds (distance) P-C4' energy: -82.294 flat angles C4'-P-C4' energy: -111.039 flat angles P-C4'-P energy: -65.779 tors. eta vs tors. theta energy: -142.235 Dist. restrs. and SS energy: 11.951 (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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1653.366003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.366003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.629884 (E_RNA) where: Base-Base interactions energy: -1153.135 where: short stacking energy: -481.243 Base-Backbone interact. energy: 5.944 local terms energy: -518.438916 where: bonds (distance) C4'-P energy: -94.746 bonds (distance) P-C4' energy: -111.787 flat angles C4'-P-C4' energy: -107.418 flat angles P-C4'-P energy: -78.987 tors. eta vs tors. theta energy: -125.501 Dist. restrs. and SS energy: 12.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2364.885609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.485781 (E_RNA) where: Base-Base interactions energy: -1640.900 where: short stacking energy: -715.048 Base-Backbone interact. energy: -2.298 local terms energy: -729.287249 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -128.210 flat angles C4'-P-C4' energy: -148.819 flat angles P-C4'-P energy: -108.193 tors. eta vs tors. theta energy: -214.125 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2291.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.102200 (E_RNA) where: Base-Base interactions energy: -1589.856 where: short stacking energy: -695.578 Base-Backbone interact. energy: -2.767 local terms energy: -709.478877 where: bonds (distance) C4'-P energy: -125.688 bonds (distance) P-C4' energy: -130.064 flat angles C4'-P-C4' energy: -153.711 flat angles P-C4'-P energy: -90.691 tors. eta vs tors. theta energy: -209.324 Dist. restrs. and SS energy: 10.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2239.480879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.480879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.239326 (E_RNA) where: Base-Base interactions energy: -1551.604 where: short stacking energy: -696.661 Base-Backbone interact. energy: -1.440 local terms energy: -692.195878 where: bonds (distance) C4'-P energy: -114.132 bonds (distance) P-C4' energy: -127.730 flat angles C4'-P-C4' energy: -143.424 flat angles P-C4'-P energy: -95.257 tors. eta vs tors. theta energy: -211.652 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: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2206.538928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.538928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.374855 (E_RNA) where: Base-Base interactions energy: -1537.284 where: short stacking energy: -652.913 Base-Backbone interact. energy: -1.265 local terms energy: -678.825966 where: bonds (distance) C4'-P energy: -106.951 bonds (distance) P-C4' energy: -129.154 flat angles C4'-P-C4' energy: -141.212 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -205.706 Dist. restrs. and SS energy: 10.836 (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: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2118.108961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.108961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.013477 (E_RNA) where: Base-Base interactions energy: -1491.273 where: short stacking energy: -618.509 Base-Backbone interact. energy: -1.367 local terms energy: -634.373777 where: bonds (distance) C4'-P energy: -104.977 bonds (distance) P-C4' energy: -110.944 flat angles C4'-P-C4' energy: -142.421 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -179.997 Dist. restrs. and SS energy: 8.905 (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: 335 Temperature: 1.150000 Total energy: -2009.117855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.117855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.931777 (E_RNA) where: Base-Base interactions energy: -1405.596 where: short stacking energy: -583.635 Base-Backbone interact. energy: -2.677 local terms energy: -610.658738 where: bonds (distance) C4'-P energy: -123.669 bonds (distance) P-C4' energy: -105.961 flat angles C4'-P-C4' energy: -124.172 flat angles P-C4'-P energy: -81.261 tors. eta vs tors. theta energy: -175.596 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1956.562542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.562542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.745214 (E_RNA) where: Base-Base interactions energy: -1392.923 where: short stacking energy: -609.091 Base-Backbone interact. energy: -2.699 local terms energy: -568.122954 where: bonds (distance) C4'-P energy: -109.795 bonds (distance) P-C4' energy: -97.274 flat angles C4'-P-C4' energy: -117.391 flat angles P-C4'-P energy: -70.688 tors. eta vs tors. theta energy: -172.975 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: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1819.271271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.271271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.983329 (E_RNA) where: Base-Base interactions energy: -1284.465 where: short stacking energy: -542.529 Base-Backbone interact. energy: -0.400 local terms energy: -542.118343 where: bonds (distance) C4'-P energy: -102.456 bonds (distance) P-C4' energy: -102.213 flat angles C4'-P-C4' energy: -120.671 flat angles P-C4'-P energy: -64.037 tors. eta vs tors. theta energy: -152.741 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: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1751.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.195153 (E_RNA) where: Base-Base interactions energy: -1233.635 where: short stacking energy: -494.891 Base-Backbone interact. energy: -2.603 local terms energy: -521.957055 where: bonds (distance) C4'-P energy: -92.942 bonds (distance) P-C4' energy: -103.216 flat angles C4'-P-C4' energy: -127.497 flat angles P-C4'-P energy: -64.440 tors. eta vs tors. theta energy: -133.862 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1653.909512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.909512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.370745 (E_RNA) where: Base-Base interactions energy: -1185.244 where: short stacking energy: -496.905 Base-Backbone interact. energy: 3.282 local terms energy: -481.408206 where: bonds (distance) C4'-P energy: -84.679 bonds (distance) P-C4' energy: -96.206 flat angles C4'-P-C4' energy: -102.755 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -134.777 Dist. restrs. and SS energy: 9.461 (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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2391.493349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.493349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.502512 (E_RNA) where: Base-Base interactions energy: -1661.378 where: short stacking energy: -734.356 Base-Backbone interact. energy: -1.569 local terms energy: -736.554820 where: bonds (distance) C4'-P energy: -131.342 bonds (distance) P-C4' energy: -133.514 flat angles C4'-P-C4' energy: -156.025 flat angles P-C4'-P energy: -95.934 tors. eta vs tors. theta energy: -219.740 Dist. restrs. and SS energy: 8.009 (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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2314.962618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.962618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.454312 (E_RNA) where: Base-Base interactions energy: -1614.410 where: short stacking energy: -712.066 Base-Backbone interact. energy: -0.892 local terms energy: -708.152535 where: bonds (distance) C4'-P energy: -112.052 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -154.178 flat angles P-C4'-P energy: -86.463 tors. eta vs tors. theta energy: -218.417 Dist. restrs. and SS energy: 8.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2209.341768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.341768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.278631 (E_RNA) where: Base-Base interactions energy: -1525.923 where: short stacking energy: -675.378 Base-Backbone interact. energy: -2.005 local terms energy: -688.350547 where: bonds (distance) C4'-P energy: -112.118 bonds (distance) P-C4' energy: -130.511 flat angles C4'-P-C4' energy: -135.968 flat angles P-C4'-P energy: -98.222 tors. eta vs tors. theta energy: -211.531 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2203.776081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.776081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.128494 (E_RNA) where: Base-Base interactions energy: -1536.073 where: short stacking energy: -667.166 Base-Backbone interact. energy: -0.471 local terms energy: -676.584473 where: bonds (distance) C4'-P energy: -117.433 bonds (distance) P-C4' energy: -123.525 flat angles C4'-P-C4' energy: -146.280 flat angles P-C4'-P energy: -85.630 tors. eta vs tors. theta energy: -203.716 Dist. restrs. and SS energy: 9.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2113.619502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.619502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.584482 (E_RNA) where: Base-Base interactions energy: -1464.813 where: short stacking energy: -628.138 Base-Backbone interact. energy: -3.245 local terms energy: -651.525884 where: bonds (distance) C4'-P energy: -105.112 bonds (distance) P-C4' energy: -114.756 flat angles C4'-P-C4' energy: -138.308 flat angles P-C4'-P energy: -92.350 tors. eta vs tors. theta energy: -201.000 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: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2010.032879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.032879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.957099 (E_RNA) where: Base-Base interactions energy: -1419.900 where: short stacking energy: -589.312 Base-Backbone interact. energy: 0.137 local terms energy: -613.194319 where: bonds (distance) C4'-P energy: -106.863 bonds (distance) P-C4' energy: -104.758 flat angles C4'-P-C4' energy: -142.003 flat angles P-C4'-P energy: -85.415 tors. eta vs tors. theta energy: -174.156 Dist. restrs. and SS energy: 22.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1937.505362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.505362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.003246 (E_RNA) where: Base-Base interactions energy: -1350.109 where: short stacking energy: -576.187 Base-Backbone interact. energy: -1.575 local terms energy: -595.318878 where: bonds (distance) C4'-P energy: -103.547 bonds (distance) P-C4' energy: -115.451 flat angles C4'-P-C4' energy: -133.193 flat angles P-C4'-P energy: -71.426 tors. eta vs tors. theta energy: -171.701 Dist. restrs. and SS energy: 9.498 (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: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1796.498917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.498917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.855358 (E_RNA) where: Base-Base interactions energy: -1272.912 where: short stacking energy: -519.633 Base-Backbone interact. energy: -1.626 local terms energy: -531.317892 where: bonds (distance) C4'-P energy: -96.317 bonds (distance) P-C4' energy: -107.797 flat angles C4'-P-C4' energy: -121.609 flat angles P-C4'-P energy: -62.075 tors. eta vs tors. theta energy: -143.520 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1807.049834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.049834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.650414 (E_RNA) where: Base-Base interactions energy: -1281.828 where: short stacking energy: -537.176 Base-Backbone interact. energy: 1.638 local terms energy: -538.460434 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -104.271 flat angles C4'-P-C4' energy: -122.010 flat angles P-C4'-P energy: -74.221 tors. eta vs tors. theta energy: -143.336 Dist. restrs. and SS energy: 11.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1694.630504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.630504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.343473 (E_RNA) where: Base-Base interactions energy: -1203.812 where: short stacking energy: -494.595 Base-Backbone interact. energy: -1.097 local terms energy: -504.434533 where: bonds (distance) C4'-P energy: -92.820 bonds (distance) P-C4' energy: -89.761 flat angles C4'-P-C4' energy: -120.792 flat angles P-C4'-P energy: -70.031 tors. eta vs tors. theta energy: -131.030 Dist. restrs. and SS energy: 14.713 (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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2395.548889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.548889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.728507 (E_RNA) where: Base-Base interactions energy: -1669.786 where: short stacking energy: -772.898 Base-Backbone interact. energy: -1.946 local terms energy: -731.996835 where: bonds (distance) C4'-P energy: -125.794 bonds (distance) P-C4' energy: -128.652 flat angles C4'-P-C4' energy: -159.009 flat angles P-C4'-P energy: -92.874 tors. eta vs tors. theta energy: -225.668 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: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2326.085763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.085763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.360034 (E_RNA) where: Base-Base interactions energy: -1619.512 where: short stacking energy: -713.159 Base-Backbone interact. energy: 1.212 local terms energy: -712.059650 where: bonds (distance) C4'-P energy: -120.937 bonds (distance) P-C4' energy: -116.086 flat angles C4'-P-C4' energy: -150.247 flat angles P-C4'-P energy: -97.592 tors. eta vs tors. theta energy: -227.197 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2200.531384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.531384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.517415 (E_RNA) where: Base-Base interactions energy: -1504.802 where: short stacking energy: -674.512 Base-Backbone interact. energy: -1.586 local terms energy: -702.129424 where: bonds (distance) C4'-P energy: -127.525 bonds (distance) P-C4' energy: -124.146 flat angles C4'-P-C4' energy: -148.667 flat angles P-C4'-P energy: -94.999 tors. eta vs tors. theta energy: -206.793 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2170.494906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.494906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.973616 (E_RNA) where: Base-Base interactions energy: -1484.445 where: short stacking energy: -647.098 Base-Backbone interact. energy: -1.701 local terms energy: -687.827738 where: bonds (distance) C4'-P energy: -120.555 bonds (distance) P-C4' energy: -130.269 flat angles C4'-P-C4' energy: -147.786 flat angles P-C4'-P energy: -86.717 tors. eta vs tors. theta energy: -202.501 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2135.361379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.361379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.016781 (E_RNA) where: Base-Base interactions energy: -1529.904 where: short stacking energy: -662.536 Base-Backbone interact. energy: -2.219 local terms energy: -617.893466 where: bonds (distance) C4'-P energy: -111.242 bonds (distance) P-C4' energy: -114.146 flat angles C4'-P-C4' energy: -131.680 flat angles P-C4'-P energy: -61.718 tors. eta vs tors. theta energy: -199.107 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2035.263190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.263190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.349465 (E_RNA) where: Base-Base interactions energy: -1427.304 where: short stacking energy: -598.902 Base-Backbone interact. energy: -1.920 local terms energy: -613.125531 where: bonds (distance) C4'-P energy: -118.860 bonds (distance) P-C4' energy: -96.391 flat angles C4'-P-C4' energy: -136.757 flat angles P-C4'-P energy: -90.932 tors. eta vs tors. theta energy: -170.186 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1921.249786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.249786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.296079 (E_RNA) where: Base-Base interactions energy: -1365.876 where: short stacking energy: -581.955 Base-Backbone interact. energy: -0.933 local terms energy: -559.487547 where: bonds (distance) C4'-P energy: -92.240 bonds (distance) P-C4' energy: -113.461 flat angles C4'-P-C4' energy: -132.767 flat angles P-C4'-P energy: -60.264 tors. eta vs tors. theta energy: -160.754 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1830.418612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.418612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.312648 (E_RNA) where: Base-Base interactions energy: -1258.806 where: short stacking energy: -537.304 Base-Backbone interact. energy: -1.320 local terms energy: -584.186812 where: bonds (distance) C4'-P energy: -110.370 bonds (distance) P-C4' energy: -126.807 flat angles C4'-P-C4' energy: -119.011 flat angles P-C4'-P energy: -73.563 tors. eta vs tors. theta energy: -154.435 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1759.730753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.730753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.595250 (E_RNA) where: Base-Base interactions energy: -1230.163 where: short stacking energy: -499.605 Base-Backbone interact. energy: 0.183 local terms energy: -542.615835 where: bonds (distance) C4'-P energy: -102.412 bonds (distance) P-C4' energy: -111.287 flat angles C4'-P-C4' energy: -116.494 flat angles P-C4'-P energy: -64.047 tors. eta vs tors. theta energy: -148.375 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: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1591.861054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.861054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.019566 (E_RNA) where: Base-Base interactions energy: -1148.249 where: short stacking energy: -484.401 Base-Backbone interact. energy: 3.386 local terms energy: -465.156809 where: bonds (distance) C4'-P energy: -94.494 bonds (distance) P-C4' energy: -85.855 flat angles C4'-P-C4' energy: -102.856 flat angles P-C4'-P energy: -54.423 tors. eta vs tors. theta energy: -127.528 Dist. restrs. and SS energy: 18.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2367.275953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.275953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.565330 (E_RNA) where: Base-Base interactions energy: -1646.772 where: short stacking energy: -712.963 Base-Backbone interact. energy: 0.849 local terms energy: -725.642337 where: bonds (distance) C4'-P energy: -134.841 bonds (distance) P-C4' energy: -131.918 flat angles C4'-P-C4' energy: -150.450 flat angles P-C4'-P energy: -91.148 tors. eta vs tors. theta energy: -217.285 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2320.790347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.766235 (E_RNA) where: Base-Base interactions energy: -1603.424 where: short stacking energy: -711.111 Base-Backbone interact. energy: -0.635 local terms energy: -723.707562 where: bonds (distance) C4'-P energy: -125.735 bonds (distance) P-C4' energy: -129.826 flat angles C4'-P-C4' energy: -147.338 flat angles P-C4'-P energy: -98.346 tors. eta vs tors. theta energy: -222.464 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2166.124014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.124014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.525973 (E_RNA) where: Base-Base interactions energy: -1503.519 where: short stacking energy: -652.580 Base-Backbone interact. energy: 1.985 local terms energy: -668.992137 where: bonds (distance) C4'-P energy: -113.224 bonds (distance) P-C4' energy: -126.804 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -84.692 tors. eta vs tors. theta energy: -203.884 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2187.993552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.993552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.805931 (E_RNA) where: Base-Base interactions energy: -1523.527 where: short stacking energy: -654.641 Base-Backbone interact. energy: -0.292 local terms energy: -667.987590 where: bonds (distance) C4'-P energy: -104.143 bonds (distance) P-C4' energy: -135.781 flat angles C4'-P-C4' energy: -138.071 flat angles P-C4'-P energy: -87.143 tors. eta vs tors. theta energy: -202.851 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2099.146880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.146880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.299637 (E_RNA) where: Base-Base interactions energy: -1467.091 where: short stacking energy: -614.983 Base-Backbone interact. energy: -2.407 local terms energy: -635.801754 where: bonds (distance) C4'-P energy: -106.732 bonds (distance) P-C4' energy: -108.857 flat angles C4'-P-C4' energy: -138.034 flat angles P-C4'-P energy: -88.070 tors. eta vs tors. theta energy: -194.110 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: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2031.607076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.607076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.508903 (E_RNA) where: Base-Base interactions energy: -1445.021 where: short stacking energy: -617.684 Base-Backbone interact. energy: -2.327 local terms energy: -594.160670 where: bonds (distance) C4'-P energy: -97.584 bonds (distance) P-C4' energy: -107.369 flat angles C4'-P-C4' energy: -119.190 flat angles P-C4'-P energy: -89.237 tors. eta vs tors. theta energy: -180.781 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: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1961.527522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.527522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.520608 (E_RNA) where: Base-Base interactions energy: -1348.061 where: short stacking energy: -580.050 Base-Backbone interact. energy: 0.476 local terms energy: -621.934745 where: bonds (distance) C4'-P energy: -107.513 bonds (distance) P-C4' energy: -120.386 flat angles C4'-P-C4' energy: -137.442 flat angles P-C4'-P energy: -77.491 tors. eta vs tors. theta energy: -179.102 Dist. restrs. and SS energy: 7.993 (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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1788.447291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.447291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.587589 (E_RNA) where: Base-Base interactions energy: -1272.281 where: short stacking energy: -536.973 Base-Backbone interact. energy: 1.244 local terms energy: -529.549705 where: bonds (distance) C4'-P energy: -103.798 bonds (distance) P-C4' energy: -97.657 flat angles C4'-P-C4' energy: -116.179 flat angles P-C4'-P energy: -61.014 tors. eta vs tors. theta energy: -150.901 Dist. restrs. and SS energy: 12.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1735.454068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.454068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.113412 (E_RNA) where: Base-Base interactions energy: -1193.347 where: short stacking energy: -507.868 Base-Backbone interact. energy: 4.640 local terms energy: -555.405940 where: bonds (distance) C4'-P energy: -108.544 bonds (distance) P-C4' energy: -123.089 flat angles C4'-P-C4' energy: -128.692 flat angles P-C4'-P energy: -54.284 tors. eta vs tors. theta energy: -140.798 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: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1526.246832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.246832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.728252 (E_RNA) where: Base-Base interactions energy: -1041.414 where: short stacking energy: -420.080 Base-Backbone interact. energy: 1.253 local terms energy: -520.567816 where: bonds (distance) C4'-P energy: -116.475 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -115.104 flat angles P-C4'-P energy: -76.810 tors. eta vs tors. theta energy: -98.470 Dist. restrs. and SS energy: 34.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2377.053171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.053171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.899963 (E_RNA) where: Base-Base interactions energy: -1645.885 where: short stacking energy: -712.086 Base-Backbone interact. energy: -3.803 local terms energy: -732.212368 where: bonds (distance) C4'-P energy: -125.698 bonds (distance) P-C4' energy: -136.606 flat angles C4'-P-C4' energy: -147.081 flat angles P-C4'-P energy: -106.302 tors. eta vs tors. theta energy: -216.525 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2323.629080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.629080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.516643 (E_RNA) where: Base-Base interactions energy: -1610.096 where: short stacking energy: -739.670 Base-Backbone interact. energy: 3.104 local terms energy: -721.524594 where: bonds (distance) C4'-P energy: -121.605 bonds (distance) P-C4' energy: -129.965 flat angles C4'-P-C4' energy: -147.397 flat angles P-C4'-P energy: -103.703 tors. eta vs tors. theta energy: -218.855 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2198.442968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.442968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.808886 (E_RNA) where: Base-Base interactions energy: -1546.495 where: short stacking energy: -696.819 Base-Backbone interact. energy: -1.508 local terms energy: -655.806112 where: bonds (distance) C4'-P energy: -115.891 bonds (distance) P-C4' energy: -106.487 flat angles C4'-P-C4' energy: -140.490 flat angles P-C4'-P energy: -87.790 tors. eta vs tors. theta energy: -205.148 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: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2197.389439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.389439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.962419 (E_RNA) where: Base-Base interactions energy: -1520.665 where: short stacking energy: -700.564 Base-Backbone interact. energy: 0.162 local terms energy: -684.458555 where: bonds (distance) C4'-P energy: -110.107 bonds (distance) P-C4' energy: -119.871 flat angles C4'-P-C4' energy: -149.069 flat angles P-C4'-P energy: -96.143 tors. eta vs tors. theta energy: -209.268 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: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2125.288235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.288235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.747642 (E_RNA) where: Base-Base interactions energy: -1493.908 where: short stacking energy: -649.926 Base-Backbone interact. energy: 0.746 local terms energy: -641.586131 where: bonds (distance) C4'-P energy: -92.336 bonds (distance) P-C4' energy: -121.944 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -76.845 tors. eta vs tors. theta energy: -199.235 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1984.407795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.407795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.054162 (E_RNA) where: Base-Base interactions energy: -1384.024 where: short stacking energy: -585.688 Base-Backbone interact. energy: 0.522 local terms energy: -608.552271 where: bonds (distance) C4'-P energy: -98.178 bonds (distance) P-C4' energy: -101.480 flat angles C4'-P-C4' energy: -130.691 flat angles P-C4'-P energy: -96.767 tors. eta vs tors. theta energy: -181.436 Dist. restrs. and SS energy: 7.646 (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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1869.418500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.418500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.109277 (E_RNA) where: Base-Base interactions energy: -1327.554 where: short stacking energy: -581.058 Base-Backbone interact. energy: 4.397 local terms energy: -553.952361 where: bonds (distance) C4'-P energy: -101.046 bonds (distance) P-C4' energy: -120.340 flat angles C4'-P-C4' energy: -113.626 flat angles P-C4'-P energy: -59.195 tors. eta vs tors. theta energy: -159.744 Dist. restrs. and SS energy: 7.691 (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: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1797.892658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.892658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.812813 (E_RNA) where: Base-Base interactions energy: -1246.798 where: short stacking energy: -534.571 Base-Backbone interact. energy: -1.799 local terms energy: -558.216061 where: bonds (distance) C4'-P energy: -110.483 bonds (distance) P-C4' energy: -116.505 flat angles C4'-P-C4' energy: -115.015 flat angles P-C4'-P energy: -64.455 tors. eta vs tors. theta energy: -151.757 Dist. restrs. and SS energy: 8.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1745.673294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.673294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.130737 (E_RNA) where: Base-Base interactions energy: -1216.465 where: short stacking energy: -509.657 Base-Backbone interact. energy: -1.050 local terms energy: -540.615768 where: bonds (distance) C4'-P energy: -103.287 bonds (distance) P-C4' energy: -110.789 flat angles C4'-P-C4' energy: -127.568 flat angles P-C4'-P energy: -60.049 tors. eta vs tors. theta energy: -138.923 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1601.811178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.811178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.093176 (E_RNA) where: Base-Base interactions energy: -1149.455 where: short stacking energy: -486.793 Base-Backbone interact. energy: -3.009 local terms energy: -474.628992 where: bonds (distance) C4'-P energy: -95.667 bonds (distance) P-C4' energy: -100.738 flat angles C4'-P-C4' energy: -114.348 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -123.917 Dist. restrs. and SS energy: 25.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2368.307927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.307927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.216691 (E_RNA) where: Base-Base interactions energy: -1645.166 where: short stacking energy: -723.900 Base-Backbone interact. energy: -0.373 local terms energy: -727.677603 where: bonds (distance) C4'-P energy: -126.718 bonds (distance) P-C4' energy: -130.133 flat angles C4'-P-C4' energy: -151.507 flat angles P-C4'-P energy: -103.053 tors. eta vs tors. theta energy: -216.266 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: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2314.802702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.802702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.445105 (E_RNA) where: Base-Base interactions energy: -1588.341 where: short stacking energy: -711.270 Base-Backbone interact. energy: -1.546 local terms energy: -728.558628 where: bonds (distance) C4'-P energy: -129.448 bonds (distance) P-C4' energy: -130.298 flat angles C4'-P-C4' energy: -149.113 flat angles P-C4'-P energy: -101.405 tors. eta vs tors. theta energy: -218.295 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2231.989186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.989186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.283493 (E_RNA) where: Base-Base interactions energy: -1550.435 where: short stacking energy: -680.961 Base-Backbone interact. energy: -1.075 local terms energy: -686.773358 where: bonds (distance) C4'-P energy: -128.963 bonds (distance) P-C4' energy: -100.420 flat angles C4'-P-C4' energy: -150.575 flat angles P-C4'-P energy: -94.693 tors. eta vs tors. theta energy: -212.122 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2155.831292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.831292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.438287 (E_RNA) where: Base-Base interactions energy: -1477.165 where: short stacking energy: -664.416 Base-Backbone interact. energy: -1.353 local terms energy: -686.920518 where: bonds (distance) C4'-P energy: -115.639 bonds (distance) P-C4' energy: -129.459 flat angles C4'-P-C4' energy: -146.785 flat angles P-C4'-P energy: -91.183 tors. eta vs tors. theta energy: -203.856 Dist. restrs. and SS energy: 9.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2135.102630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.102630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.789994 (E_RNA) where: Base-Base interactions energy: -1490.660 where: short stacking energy: -657.636 Base-Backbone interact. energy: -2.924 local terms energy: -647.205450 where: bonds (distance) C4'-P energy: -101.008 bonds (distance) P-C4' energy: -127.823 flat angles C4'-P-C4' energy: -136.887 flat angles P-C4'-P energy: -83.004 tors. eta vs tors. theta energy: -198.483 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2052.142178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.142178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.409932 (E_RNA) where: Base-Base interactions energy: -1438.142 where: short stacking energy: -633.406 Base-Backbone interact. energy: 4.772 local terms energy: -627.039919 where: bonds (distance) C4'-P energy: -102.497 bonds (distance) P-C4' energy: -111.011 flat angles C4'-P-C4' energy: -138.819 flat angles P-C4'-P energy: -92.725 tors. eta vs tors. theta energy: -181.988 Dist. restrs. and SS energy: 8.268 (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: 340 Temperature: 1.200000 Total energy: -1863.671034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.671034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.174772 (E_RNA) where: Base-Base interactions energy: -1280.853 where: short stacking energy: -541.691 Base-Backbone interact. energy: 1.451 local terms energy: -588.771996 where: bonds (distance) C4'-P energy: -108.007 bonds (distance) P-C4' energy: -110.689 flat angles C4'-P-C4' energy: -124.830 flat angles P-C4'-P energy: -93.362 tors. eta vs tors. theta energy: -151.884 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: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1805.931632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.931632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.959227 (E_RNA) where: Base-Base interactions energy: -1237.405 where: short stacking energy: -539.053 Base-Backbone interact. energy: -0.586 local terms energy: -574.968307 where: bonds (distance) C4'-P energy: -102.462 bonds (distance) P-C4' energy: -98.813 flat angles C4'-P-C4' energy: -128.074 flat angles P-C4'-P energy: -87.237 tors. eta vs tors. theta energy: -158.382 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1728.943604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.943604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.080087 (E_RNA) where: Base-Base interactions energy: -1198.391 where: short stacking energy: -492.514 Base-Backbone interact. energy: -3.674 local terms energy: -531.015176 where: bonds (distance) C4'-P energy: -106.625 bonds (distance) P-C4' energy: -92.854 flat angles C4'-P-C4' energy: -114.826 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -139.424 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: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1657.051582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.051582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.262055 (E_RNA) where: Base-Base interactions energy: -1164.985 where: short stacking energy: -469.016 Base-Backbone interact. energy: -6.082 local terms energy: -506.194332 where: bonds (distance) C4'-P energy: -90.208 bonds (distance) P-C4' energy: -98.784 flat angles C4'-P-C4' energy: -114.798 flat angles P-C4'-P energy: -70.144 tors. eta vs tors. theta energy: -132.260 Dist. restrs. and SS energy: 20.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2382.180027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.180027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.195561 (E_RNA) where: Base-Base interactions energy: -1650.952 where: short stacking energy: -715.015 Base-Backbone interact. energy: -0.291 local terms energy: -735.952936 where: bonds (distance) C4'-P energy: -131.294 bonds (distance) P-C4' energy: -127.846 flat angles C4'-P-C4' energy: -153.256 flat angles P-C4'-P energy: -112.599 tors. eta vs tors. theta energy: -210.957 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2325.567205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.567205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.595869 (E_RNA) where: Base-Base interactions energy: -1616.763 where: short stacking energy: -719.080 Base-Backbone interact. energy: -3.126 local terms energy: -710.706912 where: bonds (distance) C4'-P energy: -123.286 bonds (distance) P-C4' energy: -122.086 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -107.318 tors. eta vs tors. theta energy: -215.806 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2213.610521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.610521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.670921 (E_RNA) where: Base-Base interactions energy: -1544.282 where: short stacking energy: -675.531 Base-Backbone interact. energy: -1.333 local terms energy: -674.056756 where: bonds (distance) C4'-P energy: -121.135 bonds (distance) P-C4' energy: -128.601 flat angles C4'-P-C4' energy: -133.316 flat angles P-C4'-P energy: -90.043 tors. eta vs tors. theta energy: -200.962 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2202.218090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.218090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.322703 (E_RNA) where: Base-Base interactions energy: -1503.108 where: short stacking energy: -672.976 Base-Backbone interact. energy: -2.041 local terms energy: -704.173898 where: bonds (distance) C4'-P energy: -115.675 bonds (distance) P-C4' energy: -142.488 flat angles C4'-P-C4' energy: -146.758 flat angles P-C4'-P energy: -98.754 tors. eta vs tors. theta energy: -200.498 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2143.890892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.890892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.857456 (E_RNA) where: Base-Base interactions energy: -1504.478 where: short stacking energy: -655.102 Base-Backbone interact. energy: 4.552 local terms energy: -647.932035 where: bonds (distance) C4'-P energy: -104.263 bonds (distance) P-C4' energy: -109.269 flat angles C4'-P-C4' energy: -134.469 flat angles P-C4'-P energy: -100.060 tors. eta vs tors. theta energy: -199.871 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2019.209364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.209364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.920905 (E_RNA) where: Base-Base interactions energy: -1433.590 where: short stacking energy: -619.136 Base-Backbone interact. energy: 5.874 local terms energy: -602.204543 where: bonds (distance) C4'-P energy: -101.156 bonds (distance) P-C4' energy: -103.667 flat angles C4'-P-C4' energy: -128.283 flat angles P-C4'-P energy: -78.766 tors. eta vs tors. theta energy: -190.332 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: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1908.599595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.599595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.412577 (E_RNA) where: Base-Base interactions energy: -1348.141 where: short stacking energy: -572.519 Base-Backbone interact. energy: 2.331 local terms energy: -574.602298 where: bonds (distance) C4'-P energy: -117.569 bonds (distance) P-C4' energy: -90.615 flat angles C4'-P-C4' energy: -134.692 flat angles P-C4'-P energy: -72.422 tors. eta vs tors. theta energy: -159.304 Dist. restrs. and SS energy: 11.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1812.250641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.250641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.632340 (E_RNA) where: Base-Base interactions energy: -1290.754 where: short stacking energy: -552.764 Base-Backbone interact. energy: 3.631 local terms energy: -536.509900 where: bonds (distance) C4'-P energy: -88.876 bonds (distance) P-C4' energy: -96.452 flat angles C4'-P-C4' energy: -117.227 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -147.407 Dist. restrs. and SS energy: 11.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1773.254665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.254665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.394857 (E_RNA) where: Base-Base interactions energy: -1256.949 where: short stacking energy: -531.376 Base-Backbone interact. energy: 4.672 local terms energy: -535.117452 where: bonds (distance) C4'-P energy: -85.486 bonds (distance) P-C4' energy: -97.099 flat angles C4'-P-C4' energy: -121.888 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -156.574 Dist. restrs. and SS energy: 14.140 (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: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1610.832405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.832405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.219028 (E_RNA) where: Base-Base interactions energy: -1135.813 where: short stacking energy: -479.944 Base-Backbone interact. energy: -3.368 local terms energy: -485.038254 where: bonds (distance) C4'-P energy: -81.719 bonds (distance) P-C4' energy: -82.792 flat angles C4'-P-C4' energy: -119.302 flat angles P-C4'-P energy: -77.087 tors. eta vs tors. theta energy: -124.138 Dist. restrs. and SS energy: 13.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2369.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.577335 (E_RNA) where: Base-Base interactions energy: -1659.798 where: short stacking energy: -715.658 Base-Backbone interact. energy: -1.029 local terms energy: -713.750615 where: bonds (distance) C4'-P energy: -127.342 bonds (distance) P-C4' energy: -124.669 flat angles C4'-P-C4' energy: -148.027 flat angles P-C4'-P energy: -93.142 tors. eta vs tors. theta energy: -220.569 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2331.418546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.418546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.617342 (E_RNA) where: Base-Base interactions energy: -1609.897 where: short stacking energy: -705.421 Base-Backbone interact. energy: -0.835 local terms energy: -724.885716 where: bonds (distance) C4'-P energy: -124.945 bonds (distance) P-C4' energy: -130.348 flat angles C4'-P-C4' energy: -157.593 flat angles P-C4'-P energy: -94.008 tors. eta vs tors. theta energy: -217.992 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2223.150789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.150789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.047955 (E_RNA) where: Base-Base interactions energy: -1558.617 where: short stacking energy: -701.210 Base-Backbone interact. energy: -0.118 local terms energy: -669.313222 where: bonds (distance) C4'-P energy: -102.579 bonds (distance) P-C4' energy: -120.432 flat angles C4'-P-C4' energy: -145.976 flat angles P-C4'-P energy: -92.812 tors. eta vs tors. theta energy: -207.515 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2176.354168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.354168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.343796 (E_RNA) where: Base-Base interactions energy: -1536.098 where: short stacking energy: -681.257 Base-Backbone interact. energy: 1.269 local terms energy: -646.514310 where: bonds (distance) C4'-P energy: -97.875 bonds (distance) P-C4' energy: -109.701 flat angles C4'-P-C4' energy: -141.015 flat angles P-C4'-P energy: -99.818 tors. eta vs tors. theta energy: -198.104 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2103.471980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.471980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.487299 (E_RNA) where: Base-Base interactions energy: -1472.882 where: short stacking energy: -647.954 Base-Backbone interact. energy: 4.554 local terms energy: -641.159900 where: bonds (distance) C4'-P energy: -118.251 bonds (distance) P-C4' energy: -122.320 flat angles C4'-P-C4' energy: -128.192 flat angles P-C4'-P energy: -79.793 tors. eta vs tors. theta energy: -192.605 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2038.958424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.958424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.980139 (E_RNA) where: Base-Base interactions energy: -1430.783 where: short stacking energy: -613.218 Base-Backbone interact. energy: 4.259 local terms energy: -621.456282 where: bonds (distance) C4'-P energy: -109.113 bonds (distance) P-C4' energy: -116.517 flat angles C4'-P-C4' energy: -137.602 flat angles P-C4'-P energy: -77.724 tors. eta vs tors. theta energy: -180.501 Dist. restrs. and SS energy: 9.022 (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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1861.458615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.458615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.913717 (E_RNA) where: Base-Base interactions energy: -1312.165 where: short stacking energy: -537.845 Base-Backbone interact. energy: -2.064 local terms energy: -556.685090 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -107.617 flat angles C4'-P-C4' energy: -114.630 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -144.794 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: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1846.746779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.746779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.901516 (E_RNA) where: Base-Base interactions energy: -1307.152 where: short stacking energy: -525.048 Base-Backbone interact. energy: 1.505 local terms energy: -548.255281 where: bonds (distance) C4'-P energy: -97.508 bonds (distance) P-C4' energy: -89.434 flat angles C4'-P-C4' energy: -118.489 flat angles P-C4'-P energy: -90.646 tors. eta vs tors. theta energy: -152.178 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: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1777.562060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.562060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.738599 (E_RNA) where: Base-Base interactions energy: -1253.396 where: short stacking energy: -513.495 Base-Backbone interact. energy: -2.201 local terms energy: -532.142304 where: bonds (distance) C4'-P energy: -85.927 bonds (distance) P-C4' energy: -100.874 flat angles C4'-P-C4' energy: -126.291 flat angles P-C4'-P energy: -73.817 tors. eta vs tors. theta energy: -145.234 Dist. restrs. and SS energy: 10.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1608.391269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.391269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.357757 (E_RNA) where: Base-Base interactions energy: -1148.035 where: short stacking energy: -459.726 Base-Backbone interact. energy: -2.478 local terms energy: -473.844121 where: bonds (distance) C4'-P energy: -96.333 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -105.887 flat angles P-C4'-P energy: -54.329 tors. eta vs tors. theta energy: -125.126 Dist. restrs. and SS energy: 15.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2380.293751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.293751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.501773 (E_RNA) where: Base-Base interactions energy: -1652.976 where: short stacking energy: -705.450 Base-Backbone interact. energy: -3.201 local terms energy: -729.324645 where: bonds (distance) C4'-P energy: -123.750 bonds (distance) P-C4' energy: -139.888 flat angles C4'-P-C4' energy: -146.781 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -215.869 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: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2318.388981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.388981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.009474 (E_RNA) where: Base-Base interactions energy: -1626.320 where: short stacking energy: -696.097 Base-Backbone interact. energy: -2.473 local terms energy: -697.215729 where: bonds (distance) C4'-P energy: -127.073 bonds (distance) P-C4' energy: -120.098 flat angles C4'-P-C4' energy: -140.409 flat angles P-C4'-P energy: -94.969 tors. eta vs tors. theta energy: -214.668 Dist. restrs. and SS energy: 7.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2226.805949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.805949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.947858 (E_RNA) where: Base-Base interactions energy: -1552.406 where: short stacking energy: -688.582 Base-Backbone interact. energy: -1.005 local terms energy: -677.536330 where: bonds (distance) C4'-P energy: -123.263 bonds (distance) P-C4' energy: -109.844 flat angles C4'-P-C4' energy: -152.792 flat angles P-C4'-P energy: -93.478 tors. eta vs tors. theta energy: -198.160 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2125.910686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.910686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.685255 (E_RNA) where: Base-Base interactions energy: -1471.432 where: short stacking energy: -650.166 Base-Backbone interact. energy: -2.471 local terms energy: -657.782277 where: bonds (distance) C4'-P energy: -116.821 bonds (distance) P-C4' energy: -112.891 flat angles C4'-P-C4' energy: -147.169 flat angles P-C4'-P energy: -81.746 tors. eta vs tors. theta energy: -199.156 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: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2096.664996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.664996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.221074 (E_RNA) where: Base-Base interactions energy: -1440.581 where: short stacking energy: -601.755 Base-Backbone interact. energy: 0.733 local terms energy: -662.373209 where: bonds (distance) C4'-P energy: -131.644 bonds (distance) P-C4' energy: -108.442 flat angles C4'-P-C4' energy: -140.503 flat angles P-C4'-P energy: -87.518 tors. eta vs tors. theta energy: -194.267 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: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2017.606061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.606061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.967491 (E_RNA) where: Base-Base interactions energy: -1421.420 where: short stacking energy: -593.380 Base-Backbone interact. energy: 0.984 local terms energy: -607.531580 where: bonds (distance) C4'-P energy: -90.928 bonds (distance) P-C4' energy: -130.923 flat angles C4'-P-C4' energy: -130.133 flat angles P-C4'-P energy: -76.422 tors. eta vs tors. theta energy: -179.125 Dist. restrs. and SS energy: 10.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1856.393871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.393871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.893342 (E_RNA) where: Base-Base interactions energy: -1304.276 where: short stacking energy: -549.168 Base-Backbone interact. energy: 0.287 local terms energy: -563.903909 where: bonds (distance) C4'-P energy: -110.016 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -130.149 flat angles P-C4'-P energy: -79.358 tors. eta vs tors. theta energy: -151.049 Dist. restrs. and SS energy: 11.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1826.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.219351 (E_RNA) where: Base-Base interactions energy: -1273.446 where: short stacking energy: -561.033 Base-Backbone interact. energy: 0.748 local terms energy: -563.521679 where: bonds (distance) C4'-P energy: -107.272 bonds (distance) P-C4' energy: -101.923 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -66.641 tors. eta vs tors. theta energy: -156.414 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1762.159919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.159919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.512215 (E_RNA) where: Base-Base interactions energy: -1214.969 where: short stacking energy: -497.650 Base-Backbone interact. energy: -1.569 local terms energy: -556.974203 where: bonds (distance) C4'-P energy: -104.155 bonds (distance) P-C4' energy: -108.624 flat angles C4'-P-C4' energy: -122.093 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -142.473 Dist. restrs. and SS energy: 11.352 (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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1649.526411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.526411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.144329 (E_RNA) where: Base-Base interactions energy: -1167.428 where: short stacking energy: -481.794 Base-Backbone interact. energy: 0.113 local terms energy: -497.829703 where: bonds (distance) C4'-P energy: -85.177 bonds (distance) P-C4' energy: -93.053 flat angles C4'-P-C4' energy: -112.477 flat angles P-C4'-P energy: -75.227 tors. eta vs tors. theta energy: -131.896 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2396.437329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.437329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.740452 (E_RNA) where: Base-Base interactions energy: -1663.667 where: short stacking energy: -735.812 Base-Backbone interact. energy: -1.059 local terms energy: -737.014741 where: bonds (distance) C4'-P energy: -134.262 bonds (distance) P-C4' energy: -124.104 flat angles C4'-P-C4' energy: -154.162 flat angles P-C4'-P energy: -104.522 tors. eta vs tors. theta energy: -219.964 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2325.426295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.426295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.970127 (E_RNA) where: Base-Base interactions energy: -1614.676 where: short stacking energy: -700.261 Base-Backbone interact. energy: -2.081 local terms energy: -714.212715 where: bonds (distance) C4'-P energy: -126.180 bonds (distance) P-C4' energy: -123.194 flat angles C4'-P-C4' energy: -146.167 flat angles P-C4'-P energy: -100.318 tors. eta vs tors. theta energy: -218.354 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: 3, replica: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2253.169168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.169168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.251004 (E_RNA) where: Base-Base interactions energy: -1570.109 where: short stacking energy: -693.982 Base-Backbone interact. energy: -2.437 local terms energy: -685.705415 where: bonds (distance) C4'-P energy: -116.960 bonds (distance) P-C4' energy: -119.134 flat angles C4'-P-C4' energy: -142.266 flat angles P-C4'-P energy: -94.276 tors. eta vs tors. theta energy: -213.070 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: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2111.062340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.062340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.564407 (E_RNA) where: Base-Base interactions energy: -1468.942 where: short stacking energy: -637.643 Base-Backbone interact. energy: -3.944 local terms energy: -644.678399 where: bonds (distance) C4'-P energy: -118.273 bonds (distance) P-C4' energy: -106.698 flat angles C4'-P-C4' energy: -142.986 flat angles P-C4'-P energy: -84.944 tors. eta vs tors. theta energy: -191.777 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2084.078634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.078634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.953279 (E_RNA) where: Base-Base interactions energy: -1471.806 where: short stacking energy: -645.189 Base-Backbone interact. energy: -3.186 local terms energy: -622.961450 where: bonds (distance) C4'-P energy: -116.185 bonds (distance) P-C4' energy: -130.031 flat angles C4'-P-C4' energy: -123.985 flat angles P-C4'-P energy: -79.807 tors. eta vs tors. theta energy: -172.953 Dist. restrs. and SS energy: 13.875 (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: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2028.303905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.303905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.841168 (E_RNA) where: Base-Base interactions energy: -1430.738 where: short stacking energy: -599.494 Base-Backbone interact. energy: -1.199 local terms energy: -606.903964 where: bonds (distance) C4'-P energy: -122.089 bonds (distance) P-C4' energy: -114.656 flat angles C4'-P-C4' energy: -130.425 flat angles P-C4'-P energy: -64.275 tors. eta vs tors. theta energy: -175.459 Dist. restrs. and SS energy: 10.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1861.362168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.362168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.322328 (E_RNA) where: Base-Base interactions energy: -1337.328 where: short stacking energy: -548.853 Base-Backbone interact. energy: -3.568 local terms energy: -526.425531 where: bonds (distance) C4'-P energy: -74.008 bonds (distance) P-C4' energy: -106.452 flat angles C4'-P-C4' energy: -127.770 flat angles P-C4'-P energy: -67.473 tors. eta vs tors. theta energy: -150.722 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1861.150079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.150079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.585342 (E_RNA) where: Base-Base interactions energy: -1315.066 where: short stacking energy: -559.813 Base-Backbone interact. energy: 1.472 local terms energy: -559.991615 where: bonds (distance) C4'-P energy: -97.327 bonds (distance) P-C4' energy: -112.379 flat angles C4'-P-C4' energy: -116.282 flat angles P-C4'-P energy: -72.154 tors. eta vs tors. theta energy: -161.849 Dist. restrs. and SS energy: 12.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1757.551403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.551403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.570445 (E_RNA) where: Base-Base interactions energy: -1240.551 where: short stacking energy: -521.198 Base-Backbone interact. energy: -2.280 local terms energy: -521.738595 where: bonds (distance) C4'-P energy: -87.810 bonds (distance) P-C4' energy: -104.013 flat angles C4'-P-C4' energy: -113.598 flat angles P-C4'-P energy: -78.225 tors. eta vs tors. theta energy: -138.092 Dist. restrs. and SS energy: 7.019 (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: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1626.660257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.660257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.530385 (E_RNA) where: Base-Base interactions energy: -1162.994 where: short stacking energy: -461.117 Base-Backbone interact. energy: 10.056 local terms energy: -491.591786 where: bonds (distance) C4'-P energy: -90.281 bonds (distance) P-C4' energy: -104.259 flat angles C4'-P-C4' energy: -97.152 flat angles P-C4'-P energy: -72.947 tors. eta vs tors. theta energy: -126.953 Dist. restrs. and SS energy: 17.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2370.372629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.372629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.714831 (E_RNA) where: Base-Base interactions energy: -1653.786 where: short stacking energy: -734.932 Base-Backbone interact. energy: -1.309 local terms energy: -719.619401 where: bonds (distance) C4'-P energy: -118.577 bonds (distance) P-C4' energy: -120.254 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -107.807 tors. eta vs tors. theta energy: -222.004 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2319.373457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.373457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.644499 (E_RNA) where: Base-Base interactions energy: -1589.844 where: short stacking energy: -733.790 Base-Backbone interact. energy: -2.893 local terms energy: -732.907935 where: bonds (distance) C4'-P energy: -124.067 bonds (distance) P-C4' energy: -126.279 flat angles C4'-P-C4' energy: -148.968 flat angles P-C4'-P energy: -108.368 tors. eta vs tors. theta energy: -225.227 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: 3 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2251.333890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.333890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.330398 (E_RNA) where: Base-Base interactions energy: -1560.522 where: short stacking energy: -676.714 Base-Backbone interact. energy: -0.195 local terms energy: -696.613612 where: bonds (distance) C4'-P energy: -121.003 bonds (distance) P-C4' energy: -128.923 flat angles C4'-P-C4' energy: -138.784 flat angles P-C4'-P energy: -94.952 tors. eta vs tors. theta energy: -212.952 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2100.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.800463 (E_RNA) where: Base-Base interactions energy: -1468.093 where: short stacking energy: -629.212 Base-Backbone interact. energy: -1.223 local terms energy: -638.484466 where: bonds (distance) C4'-P energy: -114.349 bonds (distance) P-C4' energy: -109.981 flat angles C4'-P-C4' energy: -136.151 flat angles P-C4'-P energy: -90.433 tors. eta vs tors. theta energy: -187.570 Dist. restrs. and SS energy: 7.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2071.453617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.453617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.585131 (E_RNA) where: Base-Base interactions energy: -1436.290 where: short stacking energy: -620.688 Base-Backbone interact. energy: 0.801 local terms energy: -645.095633 where: bonds (distance) C4'-P energy: -108.921 bonds (distance) P-C4' energy: -124.329 flat angles C4'-P-C4' energy: -134.991 flat angles P-C4'-P energy: -94.669 tors. eta vs tors. theta energy: -182.185 Dist. restrs. and SS energy: 9.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2036.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.616261 (E_RNA) where: Base-Base interactions energy: -1429.770 where: short stacking energy: -609.437 Base-Backbone interact. energy: 1.180 local terms energy: -615.026032 where: bonds (distance) C4'-P energy: -108.571 bonds (distance) P-C4' energy: -105.799 flat angles C4'-P-C4' energy: -143.499 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -171.860 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1851.922529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.922529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.041954 (E_RNA) where: Base-Base interactions energy: -1316.343 where: short stacking energy: -542.374 Base-Backbone interact. energy: -2.166 local terms energy: -542.532459 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -118.779 flat angles C4'-P-C4' energy: -123.927 flat angles P-C4'-P energy: -61.005 tors. eta vs tors. theta energy: -141.053 Dist. restrs. and SS energy: 9.119 (S_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: 345 Temperature: 1.250000 Total energy: -1812.024577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.024577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.270161 (E_RNA) where: Base-Base interactions energy: -1274.273 where: short stacking energy: -535.413 Base-Backbone interact. energy: -1.703 local terms energy: -540.293643 where: bonds (distance) C4'-P energy: -100.008 bonds (distance) P-C4' energy: -85.696 flat angles C4'-P-C4' energy: -137.258 flat angles P-C4'-P energy: -57.818 tors. eta vs tors. theta energy: -159.513 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: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1769.392323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.392323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.980379 (E_RNA) where: Base-Base interactions energy: -1245.387 where: short stacking energy: -508.519 Base-Backbone interact. energy: 0.426 local terms energy: -536.019286 where: bonds (distance) C4'-P energy: -109.677 bonds (distance) P-C4' energy: -94.145 flat angles C4'-P-C4' energy: -125.609 flat angles P-C4'-P energy: -53.931 tors. eta vs tors. theta energy: -152.657 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1594.846263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.846263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.644321 (E_RNA) where: Base-Base interactions energy: -1151.588 where: short stacking energy: -439.034 Base-Backbone interact. energy: -0.690 local terms energy: -461.366182 where: bonds (distance) C4'-P energy: -77.945 bonds (distance) P-C4' energy: -94.329 flat angles C4'-P-C4' energy: -111.237 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -114.466 Dist. restrs. and SS energy: 18.798 (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: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2386.418984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.418984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.167273 (E_RNA) where: Base-Base interactions energy: -1665.529 where: short stacking energy: -728.722 Base-Backbone interact. energy: -2.120 local terms energy: -724.518001 where: bonds (distance) C4'-P energy: -115.535 bonds (distance) P-C4' energy: -133.823 flat angles C4'-P-C4' energy: -154.569 flat angles P-C4'-P energy: -109.116 tors. eta vs tors. theta energy: -211.474 Dist. restrs. and SS energy: 5.748 (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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2358.025388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.025388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.705651 (E_RNA) where: Base-Base interactions energy: -1639.889 where: short stacking energy: -736.455 Base-Backbone interact. energy: -1.640 local terms energy: -722.177439 where: bonds (distance) C4'-P energy: -115.305 bonds (distance) P-C4' energy: -134.875 flat angles C4'-P-C4' energy: -152.568 flat angles P-C4'-P energy: -98.284 tors. eta vs tors. theta energy: -221.145 Dist. restrs. and SS energy: 5.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2208.466484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.466484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.366178 (E_RNA) where: Base-Base interactions energy: -1547.633 where: short stacking energy: -690.727 Base-Backbone interact. energy: -1.369 local terms energy: -665.364481 where: bonds (distance) C4'-P energy: -124.726 bonds (distance) P-C4' energy: -109.898 flat angles C4'-P-C4' energy: -137.308 flat angles P-C4'-P energy: -89.447 tors. eta vs tors. theta energy: -203.986 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2152.317962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.317962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.348251 (E_RNA) where: Base-Base interactions energy: -1484.303 where: short stacking energy: -650.963 Base-Backbone interact. energy: 2.880 local terms energy: -678.925586 where: bonds (distance) C4'-P energy: -113.814 bonds (distance) P-C4' energy: -129.199 flat angles C4'-P-C4' energy: -145.647 flat angles P-C4'-P energy: -92.806 tors. eta vs tors. theta energy: -197.460 Dist. restrs. and SS energy: 8.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2050.961846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.961846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.646682 (E_RNA) where: Base-Base interactions energy: -1422.121 where: short stacking energy: -592.336 Base-Backbone interact. energy: 0.150 local terms energy: -634.674977 where: bonds (distance) C4'-P energy: -119.530 bonds (distance) P-C4' energy: -119.701 flat angles C4'-P-C4' energy: -126.109 flat angles P-C4'-P energy: -92.799 tors. eta vs tors. theta energy: -176.536 Dist. restrs. and SS energy: 5.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2033.472997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.472997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.028767 (E_RNA) where: Base-Base interactions energy: -1406.428 where: short stacking energy: -610.343 Base-Backbone interact. energy: 0.368 local terms energy: -639.968177 where: bonds (distance) C4'-P energy: -103.753 bonds (distance) P-C4' energy: -114.803 flat angles C4'-P-C4' energy: -145.269 flat angles P-C4'-P energy: -87.848 tors. eta vs tors. theta energy: -188.295 Dist. restrs. and SS energy: 12.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1852.133280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.133280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.041272 (E_RNA) where: Base-Base interactions energy: -1259.849 where: short stacking energy: -529.732 Base-Backbone interact. energy: -0.399 local terms energy: -600.793126 where: bonds (distance) C4'-P energy: -107.763 bonds (distance) P-C4' energy: -114.160 flat angles C4'-P-C4' energy: -132.693 flat angles P-C4'-P energy: -93.473 tors. eta vs tors. theta energy: -152.704 Dist. restrs. and SS energy: 8.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1830.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.697328 (E_RNA) where: Base-Base interactions energy: -1293.623 where: short stacking energy: -526.375 Base-Backbone interact. energy: -3.844 local terms energy: -538.230899 where: bonds (distance) C4'-P energy: -110.642 bonds (distance) P-C4' energy: -97.794 flat angles C4'-P-C4' energy: -121.033 flat angles P-C4'-P energy: -72.527 tors. eta vs tors. theta energy: -136.235 Dist. restrs. and SS energy: 4.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1745.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.822636 (E_RNA) where: Base-Base interactions energy: -1229.684 where: short stacking energy: -511.386 Base-Backbone interact. energy: 1.823 local terms energy: -531.961638 where: bonds (distance) C4'-P energy: -84.851 bonds (distance) P-C4' energy: -114.783 flat angles C4'-P-C4' energy: -124.114 flat angles P-C4'-P energy: -50.672 tors. eta vs tors. theta energy: -157.542 Dist. restrs. and SS energy: 14.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1626.057172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.057172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.315223 (E_RNA) where: Base-Base interactions energy: -1140.063 where: short stacking energy: -490.364 Base-Backbone interact. energy: -1.622 local terms energy: -507.630336 where: bonds (distance) C4'-P energy: -104.081 bonds (distance) P-C4' energy: -86.503 flat angles C4'-P-C4' energy: -126.091 flat angles P-C4'-P energy: -47.386 tors. eta vs tors. theta energy: -143.569 Dist. restrs. and SS energy: 23.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2384.887469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.887469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.884665 (E_RNA) where: Base-Base interactions energy: -1658.128 where: short stacking energy: -729.633 Base-Backbone interact. energy: -1.587 local terms energy: -729.169494 where: bonds (distance) C4'-P energy: -140.465 bonds (distance) P-C4' energy: -121.196 flat angles C4'-P-C4' energy: -137.384 flat angles P-C4'-P energy: -115.623 tors. eta vs tors. theta energy: -214.501 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2331.362323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.362323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.853090 (E_RNA) where: Base-Base interactions energy: -1610.043 where: short stacking energy: -719.540 Base-Backbone interact. energy: -1.859 local terms energy: -725.950743 where: bonds (distance) C4'-P energy: -121.027 bonds (distance) P-C4' energy: -130.739 flat angles C4'-P-C4' energy: -151.321 flat angles P-C4'-P energy: -105.928 tors. eta vs tors. theta energy: -216.936 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: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2232.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.011859 (E_RNA) where: Base-Base interactions energy: -1524.099 where: short stacking energy: -669.609 Base-Backbone interact. energy: -1.908 local terms energy: -712.004798 where: bonds (distance) C4'-P energy: -141.338 bonds (distance) P-C4' energy: -125.478 flat angles C4'-P-C4' energy: -148.367 flat angles P-C4'-P energy: -95.318 tors. eta vs tors. theta energy: -201.505 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2133.754872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.754872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.004591 (E_RNA) where: Base-Base interactions energy: -1493.002 where: short stacking energy: -658.196 Base-Backbone interact. energy: -0.522 local terms energy: -648.480633 where: bonds (distance) C4'-P energy: -109.736 bonds (distance) P-C4' energy: -119.916 flat angles C4'-P-C4' energy: -135.680 flat angles P-C4'-P energy: -81.471 tors. eta vs tors. theta energy: -201.678 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2035.686210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.686210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.785092 (E_RNA) where: Base-Base interactions energy: -1404.901 where: short stacking energy: -603.098 Base-Backbone interact. energy: -0.534 local terms energy: -634.349487 where: bonds (distance) C4'-P energy: -115.057 bonds (distance) P-C4' energy: -115.504 flat angles C4'-P-C4' energy: -132.008 flat angles P-C4'-P energy: -93.355 tors. eta vs tors. theta energy: -178.425 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2040.757152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.757152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.255417 (E_RNA) where: Base-Base interactions energy: -1418.386 where: short stacking energy: -599.650 Base-Backbone interact. energy: 6.057 local terms energy: -636.926738 where: bonds (distance) C4'-P energy: -112.232 bonds (distance) P-C4' energy: -119.826 flat angles C4'-P-C4' energy: -142.398 flat angles P-C4'-P energy: -71.054 tors. eta vs tors. theta energy: -191.417 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1874.961289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.961289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.215004 (E_RNA) where: Base-Base interactions energy: -1331.704 where: short stacking energy: -569.291 Base-Backbone interact. energy: 5.945 local terms energy: -558.456097 where: bonds (distance) C4'-P energy: -101.939 bonds (distance) P-C4' energy: -106.556 flat angles C4'-P-C4' energy: -140.082 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -150.031 Dist. restrs. and SS energy: 9.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1847.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.234752 (E_RNA) where: Base-Base interactions energy: -1315.967 where: short stacking energy: -536.266 Base-Backbone interact. energy: 1.013 local terms energy: -537.281069 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -86.007 flat angles C4'-P-C4' energy: -121.942 flat angles P-C4'-P energy: -71.869 tors. eta vs tors. theta energy: -154.159 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1786.343836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.343836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.951312 (E_RNA) where: Base-Base interactions energy: -1238.097 where: short stacking energy: -502.199 Base-Backbone interact. energy: 1.020 local terms energy: -561.873635 where: bonds (distance) C4'-P energy: -108.435 bonds (distance) P-C4' energy: -115.900 flat angles C4'-P-C4' energy: -119.919 flat angles P-C4'-P energy: -66.682 tors. eta vs tors. theta energy: -150.938 Dist. restrs. and SS energy: 12.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1591.163098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.163098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.698254 (E_RNA) where: Base-Base interactions energy: -1104.193 where: short stacking energy: -452.922 Base-Backbone interact. energy: -1.244 local terms energy: -503.260608 where: bonds (distance) C4'-P energy: -112.307 bonds (distance) P-C4' energy: -90.090 flat angles C4'-P-C4' energy: -121.754 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -129.859 Dist. restrs. and SS energy: 17.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2386.379789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.379789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.574716 (E_RNA) where: Base-Base interactions energy: -1665.635 where: short stacking energy: -742.387 Base-Backbone interact. energy: -0.116 local terms energy: -723.823828 where: bonds (distance) C4'-P energy: -124.427 bonds (distance) P-C4' energy: -128.597 flat angles C4'-P-C4' energy: -153.960 flat angles P-C4'-P energy: -93.771 tors. eta vs tors. theta energy: -223.069 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2335.360187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.360187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.257416 (E_RNA) where: Base-Base interactions energy: -1619.918 where: short stacking energy: -723.300 Base-Backbone interact. energy: 1.088 local terms energy: -719.427236 where: bonds (distance) C4'-P energy: -130.371 bonds (distance) P-C4' energy: -119.989 flat angles C4'-P-C4' energy: -149.989 flat angles P-C4'-P energy: -101.850 tors. eta vs tors. theta energy: -217.228 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2212.325363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.325363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.424363 (E_RNA) where: Base-Base interactions energy: -1530.482 where: short stacking energy: -700.133 Base-Backbone interact. energy: -0.277 local terms energy: -686.664641 where: bonds (distance) C4'-P energy: -128.813 bonds (distance) P-C4' energy: -123.041 flat angles C4'-P-C4' energy: -144.210 flat angles P-C4'-P energy: -72.331 tors. eta vs tors. theta energy: -218.270 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2133.492131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.492131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.032257 (E_RNA) where: Base-Base interactions energy: -1476.139 where: short stacking energy: -657.568 Base-Backbone interact. energy: -1.740 local terms energy: -665.153054 where: bonds (distance) C4'-P energy: -110.265 bonds (distance) P-C4' energy: -116.466 flat angles C4'-P-C4' energy: -142.001 flat angles P-C4'-P energy: -89.599 tors. eta vs tors. theta energy: -206.822 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: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2033.924582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.924582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.792611 (E_RNA) where: Base-Base interactions energy: -1415.426 where: short stacking energy: -619.849 Base-Backbone interact. energy: 0.098 local terms energy: -625.465418 where: bonds (distance) C4'-P energy: -104.174 bonds (distance) P-C4' energy: -118.050 flat angles C4'-P-C4' energy: -139.333 flat angles P-C4'-P energy: -82.217 tors. eta vs tors. theta energy: -181.690 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: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2040.108481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.108481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.034369 (E_RNA) where: Base-Base interactions energy: -1449.438 where: short stacking energy: -651.153 Base-Backbone interact. energy: -1.596 local terms energy: -597.001067 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -106.493 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -81.185 tors. eta vs tors. theta energy: -176.517 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: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1889.152398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.152398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.182202 (E_RNA) where: Base-Base interactions energy: -1332.623 where: short stacking energy: -587.732 Base-Backbone interact. energy: -4.146 local terms energy: -564.412839 where: bonds (distance) C4'-P energy: -108.086 bonds (distance) P-C4' energy: -81.555 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -164.501 Dist. restrs. and SS energy: 12.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1813.601555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.601555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.038341 (E_RNA) where: Base-Base interactions energy: -1287.230 where: short stacking energy: -531.584 Base-Backbone interact. energy: 4.433 local terms energy: -543.241132 where: bonds (distance) C4'-P energy: -97.732 bonds (distance) P-C4' energy: -109.351 flat angles C4'-P-C4' energy: -125.179 flat angles P-C4'-P energy: -57.995 tors. eta vs tors. theta energy: -152.984 Dist. restrs. and SS energy: 12.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1766.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.677570 (E_RNA) where: Base-Base interactions energy: -1239.361 where: short stacking energy: -524.212 Base-Backbone interact. energy: -2.035 local terms energy: -537.281497 where: bonds (distance) C4'-P energy: -97.407 bonds (distance) P-C4' energy: -100.073 flat angles C4'-P-C4' energy: -124.661 flat angles P-C4'-P energy: -71.588 tors. eta vs tors. theta energy: -143.553 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1592.914115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.914115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.226757 (E_RNA) where: Base-Base interactions energy: -1099.043 where: short stacking energy: -453.523 Base-Backbone interact. energy: -1.449 local terms energy: -507.734515 where: bonds (distance) C4'-P energy: -109.613 bonds (distance) P-C4' energy: -97.491 flat angles C4'-P-C4' energy: -116.983 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -113.342 Dist. restrs. and SS energy: 15.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2397.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.409281 (E_RNA) where: Base-Base interactions energy: -1675.016 where: short stacking energy: -705.422 Base-Backbone interact. energy: -3.990 local terms energy: -722.403008 where: bonds (distance) C4'-P energy: -122.614 bonds (distance) P-C4' energy: -136.974 flat angles C4'-P-C4' energy: -150.520 flat angles P-C4'-P energy: -101.863 tors. eta vs tors. theta energy: -210.432 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2313.357671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.357671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.974318 (E_RNA) where: Base-Base interactions energy: -1603.288 where: short stacking energy: -711.119 Base-Backbone interact. energy: 2.461 local terms energy: -721.146673 where: bonds (distance) C4'-P energy: -130.195 bonds (distance) P-C4' energy: -129.244 flat angles C4'-P-C4' energy: -144.053 flat angles P-C4'-P energy: -103.431 tors. eta vs tors. theta energy: -214.225 Dist. restrs. and SS energy: 8.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2181.029158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.029158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.375474 (E_RNA) where: Base-Base interactions energy: -1511.754 where: short stacking energy: -659.288 Base-Backbone interact. energy: -2.633 local terms energy: -671.988539 where: bonds (distance) C4'-P energy: -134.411 bonds (distance) P-C4' energy: -119.903 flat angles C4'-P-C4' energy: -137.013 flat angles P-C4'-P energy: -76.879 tors. eta vs tors. theta energy: -203.782 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2122.636459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.636459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.782300 (E_RNA) where: Base-Base interactions energy: -1465.141 where: short stacking energy: -633.171 Base-Backbone interact. energy: -1.876 local terms energy: -663.765366 where: bonds (distance) C4'-P energy: -122.419 bonds (distance) P-C4' energy: -133.172 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -87.628 tors. eta vs tors. theta energy: -190.154 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2084.217473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.217473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.840567 (E_RNA) where: Base-Base interactions energy: -1442.271 where: short stacking energy: -622.534 Base-Backbone interact. energy: 4.891 local terms energy: -659.460309 where: bonds (distance) C4'-P energy: -132.737 bonds (distance) P-C4' energy: -113.309 flat angles C4'-P-C4' energy: -140.763 flat angles P-C4'-P energy: -83.006 tors. eta vs tors. theta energy: -189.645 Dist. restrs. and SS energy: 12.623 (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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1998.159012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.159012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.079647 (E_RNA) where: Base-Base interactions energy: -1394.695 where: short stacking energy: -603.700 Base-Backbone interact. energy: 0.017 local terms energy: -612.401611 where: bonds (distance) C4'-P energy: -99.541 bonds (distance) P-C4' energy: -122.031 flat angles C4'-P-C4' energy: -127.470 flat angles P-C4'-P energy: -82.304 tors. eta vs tors. theta energy: -181.057 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1904.309578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.309578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.956643 (E_RNA) where: Base-Base interactions energy: -1305.054 where: short stacking energy: -577.458 Base-Backbone interact. energy: -2.326 local terms energy: -605.577449 where: bonds (distance) C4'-P energy: -102.512 bonds (distance) P-C4' energy: -114.318 flat angles C4'-P-C4' energy: -136.403 flat angles P-C4'-P energy: -84.590 tors. eta vs tors. theta energy: -167.755 Dist. restrs. and SS energy: 8.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1843.732741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.732741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.913245 (E_RNA) where: Base-Base interactions energy: -1327.245 where: short stacking energy: -562.431 Base-Backbone interact. energy: 5.392 local terms energy: -528.061100 where: bonds (distance) C4'-P energy: -89.006 bonds (distance) P-C4' energy: -96.678 flat angles C4'-P-C4' energy: -110.655 flat angles P-C4'-P energy: -67.655 tors. eta vs tors. theta energy: -164.067 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: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1705.505349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.505349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.772308 (E_RNA) where: Base-Base interactions energy: -1209.986 where: short stacking energy: -500.862 Base-Backbone interact. energy: 5.622 local terms energy: -515.408419 where: bonds (distance) C4'-P energy: -104.656 bonds (distance) P-C4' energy: -107.609 flat angles C4'-P-C4' energy: -104.310 flat angles P-C4'-P energy: -64.143 tors. eta vs tors. theta energy: -134.690 Dist. restrs. and SS energy: 14.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1610.069505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.069505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.828524 (E_RNA) where: Base-Base interactions energy: -1148.238 where: short stacking energy: -469.853 Base-Backbone interact. energy: -3.270 local terms energy: -470.320684 where: bonds (distance) C4'-P energy: -79.257 bonds (distance) P-C4' energy: -96.714 flat angles C4'-P-C4' energy: -122.634 flat angles P-C4'-P energy: -57.555 tors. eta vs tors. theta energy: -114.161 Dist. restrs. and SS energy: 11.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2380.064255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.064255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.223331 (E_RNA) where: Base-Base interactions energy: -1675.168 where: short stacking energy: -709.329 Base-Backbone interact. energy: -2.922 local terms energy: -708.133407 where: bonds (distance) C4'-P energy: -106.370 bonds (distance) P-C4' energy: -139.897 flat angles C4'-P-C4' energy: -157.915 flat angles P-C4'-P energy: -89.023 tors. eta vs tors. theta energy: -214.928 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2318.260056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.260056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.527538 (E_RNA) where: Base-Base interactions energy: -1599.308 where: short stacking energy: -696.293 Base-Backbone interact. energy: 0.877 local terms energy: -727.096622 where: bonds (distance) C4'-P energy: -125.209 bonds (distance) P-C4' energy: -132.815 flat angles C4'-P-C4' energy: -143.787 flat angles P-C4'-P energy: -110.072 tors. eta vs tors. theta energy: -215.213 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2190.571502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.571502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.339312 (E_RNA) where: Base-Base interactions energy: -1491.502 where: short stacking energy: -653.203 Base-Backbone interact. energy: -5.403 local terms energy: -704.434108 where: bonds (distance) C4'-P energy: -141.562 bonds (distance) P-C4' energy: -132.806 flat angles C4'-P-C4' energy: -136.971 flat angles P-C4'-P energy: -87.967 tors. eta vs tors. theta energy: -205.129 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2137.539241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.539241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.356275 (E_RNA) where: Base-Base interactions energy: -1482.932 where: short stacking energy: -653.889 Base-Backbone interact. energy: -1.780 local terms energy: -657.644511 where: bonds (distance) C4'-P energy: -108.315 bonds (distance) P-C4' energy: -113.759 flat angles C4'-P-C4' energy: -141.751 flat angles P-C4'-P energy: -94.644 tors. eta vs tors. theta energy: -199.176 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2127.554072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.554072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.901961 (E_RNA) where: Base-Base interactions energy: -1482.827 where: short stacking energy: -649.617 Base-Backbone interact. energy: -0.255 local terms energy: -649.819820 where: bonds (distance) C4'-P energy: -118.851 bonds (distance) P-C4' energy: -101.300 flat angles C4'-P-C4' energy: -137.772 flat angles P-C4'-P energy: -90.474 tors. eta vs tors. theta energy: -201.423 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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2037.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.641007 (E_RNA) where: Base-Base interactions energy: -1440.602 where: short stacking energy: -597.584 Base-Backbone interact. energy: -2.706 local terms energy: -600.332671 where: bonds (distance) C4'-P energy: -101.619 bonds (distance) P-C4' energy: -116.024 flat angles C4'-P-C4' energy: -116.687 flat angles P-C4'-P energy: -84.260 tors. eta vs tors. theta energy: -181.743 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: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1918.970040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.970040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.519799 (E_RNA) where: Base-Base interactions energy: -1325.028 where: short stacking energy: -564.034 Base-Backbone interact. energy: 0.107 local terms energy: -601.598693 where: bonds (distance) C4'-P energy: -103.617 bonds (distance) P-C4' energy: -113.019 flat angles C4'-P-C4' energy: -129.630 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -164.541 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1814.622476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.622476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.334078 (E_RNA) where: Base-Base interactions energy: -1261.871 where: short stacking energy: -514.131 Base-Backbone interact. energy: -0.861 local terms energy: -561.602009 where: bonds (distance) C4'-P energy: -124.190 bonds (distance) P-C4' energy: -103.867 flat angles C4'-P-C4' energy: -106.489 flat angles P-C4'-P energy: -84.352 tors. eta vs tors. theta energy: -142.704 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1717.320344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.320344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.481668 (E_RNA) where: Base-Base interactions energy: -1229.457 where: short stacking energy: -501.365 Base-Backbone interact. energy: 1.395 local terms energy: -503.419464 where: bonds (distance) C4'-P energy: -91.120 bonds (distance) P-C4' energy: -106.928 flat angles C4'-P-C4' energy: -125.970 flat angles P-C4'-P energy: -49.902 tors. eta vs tors. theta energy: -129.499 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: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1594.060805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.060805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.787368 (E_RNA) where: Base-Base interactions energy: -1127.367 where: short stacking energy: -436.795 Base-Backbone interact. energy: -3.839 local terms energy: -474.581780 where: bonds (distance) C4'-P energy: -98.996 bonds (distance) P-C4' energy: -99.794 flat angles C4'-P-C4' energy: -91.579 flat angles P-C4'-P energy: -73.682 tors. eta vs tors. theta energy: -110.532 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2382.277581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.277581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.611593 (E_RNA) where: Base-Base interactions energy: -1647.217 where: short stacking energy: -717.298 Base-Backbone interact. energy: -2.905 local terms energy: -736.489778 where: bonds (distance) C4'-P energy: -134.624 bonds (distance) P-C4' energy: -132.874 flat angles C4'-P-C4' energy: -158.190 flat angles P-C4'-P energy: -97.277 tors. eta vs tors. theta energy: -213.526 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2323.662852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.662852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.086338 (E_RNA) where: Base-Base interactions energy: -1612.790 where: short stacking energy: -699.427 Base-Backbone interact. energy: 0.567 local terms energy: -715.863536 where: bonds (distance) C4'-P energy: -117.349 bonds (distance) P-C4' energy: -119.829 flat angles C4'-P-C4' energy: -159.236 flat angles P-C4'-P energy: -103.816 tors. eta vs tors. theta energy: -215.634 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: 351 Temperature: 1.000000 Total energy: -2192.686921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.686921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.743777 (E_RNA) where: Base-Base interactions energy: -1508.743 where: short stacking energy: -661.904 Base-Backbone interact. energy: -0.870 local terms energy: -691.130533 where: bonds (distance) C4'-P energy: -137.334 bonds (distance) P-C4' energy: -125.484 flat angles C4'-P-C4' energy: -134.666 flat angles P-C4'-P energy: -100.132 tors. eta vs tors. theta energy: -193.515 Dist. restrs. and SS energy: 8.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2156.800918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.800918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.915803 (E_RNA) where: Base-Base interactions energy: -1535.584 where: short stacking energy: -656.339 Base-Backbone interact. energy: -2.652 local terms energy: -624.679946 where: bonds (distance) C4'-P energy: -96.868 bonds (distance) P-C4' energy: -114.469 flat angles C4'-P-C4' energy: -141.679 flat angles P-C4'-P energy: -77.950 tors. eta vs tors. theta energy: -193.715 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2068.584220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.584220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.107721 (E_RNA) where: Base-Base interactions energy: -1438.395 where: short stacking energy: -638.951 Base-Backbone interact. energy: 1.379 local terms energy: -639.091516 where: bonds (distance) C4'-P energy: -112.236 bonds (distance) P-C4' energy: -126.359 flat angles C4'-P-C4' energy: -132.928 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -183.785 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2013.421256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.421256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.668662 (E_RNA) where: Base-Base interactions energy: -1420.569 where: short stacking energy: -615.968 Base-Backbone interact. energy: 5.135 local terms energy: -605.234640 where: bonds (distance) C4'-P energy: -110.322 bonds (distance) P-C4' energy: -93.138 flat angles C4'-P-C4' energy: -129.794 flat angles P-C4'-P energy: -92.149 tors. eta vs tors. theta energy: -179.831 Dist. restrs. and SS energy: 7.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1911.921664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.921664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.811288 (E_RNA) where: Base-Base interactions energy: -1331.567 where: short stacking energy: -553.522 Base-Backbone interact. energy: -3.834 local terms energy: -583.410525 where: bonds (distance) C4'-P energy: -107.058 bonds (distance) P-C4' energy: -107.592 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -76.740 tors. eta vs tors. theta energy: -165.737 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1851.850715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.850715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.523892 (E_RNA) where: Base-Base interactions energy: -1284.562 where: short stacking energy: -553.431 Base-Backbone interact. energy: -1.517 local terms energy: -572.444653 where: bonds (distance) C4'-P energy: -105.812 bonds (distance) P-C4' energy: -111.812 flat angles C4'-P-C4' energy: -123.799 flat angles P-C4'-P energy: -73.958 tors. eta vs tors. theta energy: -157.064 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: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1770.750553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.750553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.088214 (E_RNA) where: Base-Base interactions energy: -1265.052 where: short stacking energy: -531.773 Base-Backbone interact. energy: -3.329 local terms energy: -515.707116 where: bonds (distance) C4'-P energy: -91.144 bonds (distance) P-C4' energy: -86.475 flat angles C4'-P-C4' energy: -122.674 flat angles P-C4'-P energy: -61.759 tors. eta vs tors. theta energy: -153.654 Dist. restrs. and SS energy: 13.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1564.573144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.573144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.107201 (E_RNA) where: Base-Base interactions energy: -1093.535 where: short stacking energy: -449.981 Base-Backbone interact. energy: -2.280 local terms energy: -480.291446 where: bonds (distance) C4'-P energy: -93.442 bonds (distance) P-C4' energy: -103.573 flat angles C4'-P-C4' energy: -108.310 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -128.207 Dist. restrs. and SS energy: 11.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2392.693810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.693810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.236131 (E_RNA) where: Base-Base interactions energy: -1640.496 where: short stacking energy: -724.562 Base-Backbone interact. energy: -1.745 local terms energy: -757.995137 where: bonds (distance) C4'-P energy: -140.047 bonds (distance) P-C4' energy: -134.836 flat angles C4'-P-C4' energy: -170.760 flat angles P-C4'-P energy: -87.217 tors. eta vs tors. theta energy: -225.137 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: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2328.047609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.027221 (E_RNA) where: Base-Base interactions energy: -1612.574 where: short stacking energy: -720.135 Base-Backbone interact. energy: -1.277 local terms energy: -718.176190 where: bonds (distance) C4'-P energy: -117.130 bonds (distance) P-C4' energy: -124.076 flat angles C4'-P-C4' energy: -143.430 flat angles P-C4'-P energy: -111.754 tors. eta vs tors. theta energy: -221.787 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: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2149.804397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.804397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.763972 (E_RNA) where: Base-Base interactions energy: -1467.395 where: short stacking energy: -644.199 Base-Backbone interact. energy: -2.919 local terms energy: -687.450356 where: bonds (distance) C4'-P energy: -134.223 bonds (distance) P-C4' energy: -124.873 flat angles C4'-P-C4' energy: -133.966 flat angles P-C4'-P energy: -97.952 tors. eta vs tors. theta energy: -196.436 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2146.414731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.414731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.824903 (E_RNA) where: Base-Base interactions energy: -1492.509 where: short stacking energy: -649.578 Base-Backbone interact. energy: -0.928 local terms energy: -657.388324 where: bonds (distance) C4'-P energy: -101.637 bonds (distance) P-C4' energy: -129.573 flat angles C4'-P-C4' energy: -144.155 flat angles P-C4'-P energy: -94.598 tors. eta vs tors. theta energy: -187.425 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2077.179785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.179785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.845811 (E_RNA) where: Base-Base interactions energy: -1434.936 where: short stacking energy: -613.911 Base-Backbone interact. energy: -0.259 local terms energy: -650.650571 where: bonds (distance) C4'-P energy: -121.953 bonds (distance) P-C4' energy: -108.805 flat angles C4'-P-C4' energy: -140.442 flat angles P-C4'-P energy: -85.785 tors. eta vs tors. theta energy: -193.666 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2005.329321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.329321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.858756 (E_RNA) where: Base-Base interactions energy: -1393.176 where: short stacking energy: -616.918 Base-Backbone interact. energy: -0.373 local terms energy: -619.310564 where: bonds (distance) C4'-P energy: -104.785 bonds (distance) P-C4' energy: -113.389 flat angles C4'-P-C4' energy: -134.008 flat angles P-C4'-P energy: -80.252 tors. eta vs tors. theta energy: -186.877 Dist. restrs. and SS energy: 7.529 (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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1903.813000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.813000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.890886 (E_RNA) where: Base-Base interactions energy: -1335.404 where: short stacking energy: -560.976 Base-Backbone interact. energy: -0.444 local terms energy: -571.043262 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -111.379 flat angles C4'-P-C4' energy: -112.670 flat angles P-C4'-P energy: -77.170 tors. eta vs tors. theta energy: -170.490 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1860.055312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.055312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.932633 (E_RNA) where: Base-Base interactions energy: -1312.287 where: short stacking energy: -546.090 Base-Backbone interact. energy: 1.426 local terms energy: -556.071644 where: bonds (distance) C4'-P energy: -98.947 bonds (distance) P-C4' energy: -124.359 flat angles C4'-P-C4' energy: -113.691 flat angles P-C4'-P energy: -63.107 tors. eta vs tors. theta energy: -155.968 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1703.233391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.233391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.205349 (E_RNA) where: Base-Base interactions energy: -1211.046 where: short stacking energy: -502.373 Base-Backbone interact. energy: 0.873 local terms energy: -510.032193 where: bonds (distance) C4'-P energy: -100.914 bonds (distance) P-C4' energy: -101.320 flat angles C4'-P-C4' energy: -129.071 flat angles P-C4'-P energy: -57.962 tors. eta vs tors. theta energy: -120.766 Dist. restrs. and SS energy: 16.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1615.111779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.111779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.251522 (E_RNA) where: Base-Base interactions energy: -1141.602 where: short stacking energy: -472.866 Base-Backbone interact. energy: -0.312 local terms energy: -489.337141 where: bonds (distance) C4'-P energy: -88.614 bonds (distance) P-C4' energy: -91.761 flat angles C4'-P-C4' energy: -130.836 flat angles P-C4'-P energy: -58.947 tors. eta vs tors. theta energy: -119.179 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2365.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.740756 (E_RNA) where: Base-Base interactions energy: -1645.454 where: short stacking energy: -716.673 Base-Backbone interact. energy: 4.106 local terms energy: -727.392378 where: bonds (distance) C4'-P energy: -113.212 bonds (distance) P-C4' energy: -134.372 flat angles C4'-P-C4' energy: -154.236 flat angles P-C4'-P energy: -106.501 tors. eta vs tors. theta energy: -219.072 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2314.478040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.478040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.040808 (E_RNA) where: Base-Base interactions energy: -1604.992 where: short stacking energy: -702.942 Base-Backbone interact. energy: 1.355 local terms energy: -716.403226 where: bonds (distance) C4'-P energy: -114.720 bonds (distance) P-C4' energy: -127.684 flat angles C4'-P-C4' energy: -153.569 flat angles P-C4'-P energy: -105.309 tors. eta vs tors. theta energy: -215.120 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2177.256261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.256261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.001798 (E_RNA) where: Base-Base interactions energy: -1513.654 where: short stacking energy: -671.296 Base-Backbone interact. energy: -3.330 local terms energy: -670.017602 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -118.188 flat angles C4'-P-C4' energy: -136.459 flat angles P-C4'-P energy: -88.574 tors. eta vs tors. theta energy: -205.236 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2146.214299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.214299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.840052 (E_RNA) where: Base-Base interactions energy: -1496.856 where: short stacking energy: -657.715 Base-Backbone interact. energy: -1.144 local terms energy: -652.839541 where: bonds (distance) C4'-P energy: -105.921 bonds (distance) P-C4' energy: -120.353 flat angles C4'-P-C4' energy: -138.307 flat angles P-C4'-P energy: -86.782 tors. eta vs tors. theta energy: -201.477 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -2080.501606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.501606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.234392 (E_RNA) where: Base-Base interactions energy: -1450.714 where: short stacking energy: -636.539 Base-Backbone interact. energy: -0.661 local terms energy: -634.859681 where: bonds (distance) C4'-P energy: -91.867 bonds (distance) P-C4' energy: -122.455 flat angles C4'-P-C4' energy: -132.229 flat angles P-C4'-P energy: -92.094 tors. eta vs tors. theta energy: -196.215 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: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2044.473592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.473592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.608489 (E_RNA) where: Base-Base interactions energy: -1421.514 where: short stacking energy: -623.515 Base-Backbone interact. energy: -0.912 local terms energy: -629.182686 where: bonds (distance) C4'-P energy: -97.712 bonds (distance) P-C4' energy: -110.033 flat angles C4'-P-C4' energy: -132.983 flat angles P-C4'-P energy: -102.615 tors. eta vs tors. theta energy: -185.840 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1922.086212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.086212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.831702 (E_RNA) where: Base-Base interactions energy: -1324.695 where: short stacking energy: -564.954 Base-Backbone interact. energy: -0.139 local terms energy: -607.998268 where: bonds (distance) C4'-P energy: -119.169 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -125.741 flat angles P-C4'-P energy: -73.723 tors. eta vs tors. theta energy: -168.466 Dist. restrs. and SS energy: 10.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1865.906371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.906371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.248286 (E_RNA) where: Base-Base interactions energy: -1321.042 where: short stacking energy: -558.660 Base-Backbone interact. energy: -3.004 local terms energy: -550.202154 where: bonds (distance) C4'-P energy: -82.247 bonds (distance) P-C4' energy: -109.984 flat angles C4'-P-C4' energy: -129.431 flat angles P-C4'-P energy: -71.751 tors. eta vs tors. theta energy: -156.789 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1721.286870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.286870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.830788 (E_RNA) where: Base-Base interactions energy: -1198.144 where: short stacking energy: -522.623 Base-Backbone interact. energy: 6.537 local terms energy: -544.223316 where: bonds (distance) C4'-P energy: -93.894 bonds (distance) P-C4' energy: -109.693 flat angles C4'-P-C4' energy: -123.518 flat angles P-C4'-P energy: -77.372 tors. eta vs tors. theta energy: -139.747 Dist. restrs. and SS energy: 14.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1676.046111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.046111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.215127 (E_RNA) where: Base-Base interactions energy: -1194.408 where: short stacking energy: -502.129 Base-Backbone interact. energy: 0.252 local terms energy: -496.058952 where: bonds (distance) C4'-P energy: -105.363 bonds (distance) P-C4' energy: -95.480 flat angles C4'-P-C4' energy: -116.501 flat angles P-C4'-P energy: -58.615 tors. eta vs tors. theta energy: -120.099 Dist. restrs. and SS energy: 14.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2386.354610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.354610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.969634 (E_RNA) where: Base-Base interactions energy: -1669.374 where: short stacking energy: -728.430 Base-Backbone interact. energy: -1.557 local terms energy: -722.038776 where: bonds (distance) C4'-P energy: -129.317 bonds (distance) P-C4' energy: -122.634 flat angles C4'-P-C4' energy: -153.151 flat angles P-C4'-P energy: -102.922 tors. eta vs tors. theta energy: -214.015 Dist. restrs. and SS energy: 6.615 (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: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2304.651708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.651708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.684216 (E_RNA) where: Base-Base interactions energy: -1580.899 where: short stacking energy: -704.627 Base-Backbone interact. energy: -2.056 local terms energy: -724.729545 where: bonds (distance) C4'-P energy: -128.141 bonds (distance) P-C4' energy: -131.336 flat angles C4'-P-C4' energy: -150.498 flat angles P-C4'-P energy: -100.001 tors. eta vs tors. theta energy: -214.754 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2206.934093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.934093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.309638 (E_RNA) where: Base-Base interactions energy: -1504.321 where: short stacking energy: -658.277 Base-Backbone interact. energy: -2.504 local terms energy: -706.484234 where: bonds (distance) C4'-P energy: -106.794 bonds (distance) P-C4' energy: -139.564 flat angles C4'-P-C4' energy: -148.678 flat angles P-C4'-P energy: -105.138 tors. eta vs tors. theta energy: -206.311 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2171.221429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.221429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.754078 (E_RNA) where: Base-Base interactions energy: -1503.831 where: short stacking energy: -684.912 Base-Backbone interact. energy: -2.097 local terms energy: -672.826316 where: bonds (distance) C4'-P energy: -109.321 bonds (distance) P-C4' energy: -119.958 flat angles C4'-P-C4' energy: -147.530 flat angles P-C4'-P energy: -86.157 tors. eta vs tors. theta energy: -209.861 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2078.443435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.443435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.336411 (E_RNA) where: Base-Base interactions energy: -1450.637 where: short stacking energy: -632.675 Base-Backbone interact. energy: 9.617 local terms energy: -643.316544 where: bonds (distance) C4'-P energy: -110.299 bonds (distance) P-C4' energy: -105.891 flat angles C4'-P-C4' energy: -137.845 flat angles P-C4'-P energy: -97.055 tors. eta vs tors. theta energy: -192.227 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: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2056.551772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.551772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.737319 (E_RNA) where: Base-Base interactions energy: -1420.038 where: short stacking energy: -617.312 Base-Backbone interact. energy: -2.893 local terms energy: -639.805835 where: bonds (distance) C4'-P energy: -102.249 bonds (distance) P-C4' energy: -116.634 flat angles C4'-P-C4' energy: -128.702 flat angles P-C4'-P energy: -95.751 tors. eta vs tors. theta energy: -196.470 Dist. restrs. and SS energy: 6.186 (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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1940.429064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.429064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.143821 (E_RNA) where: Base-Base interactions energy: -1371.533 where: short stacking energy: -559.367 Base-Backbone interact. energy: 8.371 local terms energy: -584.981370 where: bonds (distance) C4'-P energy: -98.144 bonds (distance) P-C4' energy: -109.386 flat angles C4'-P-C4' energy: -127.412 flat angles P-C4'-P energy: -93.724 tors. eta vs tors. theta energy: -156.316 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: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1840.283218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.283218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.737953 (E_RNA) where: Base-Base interactions energy: -1263.702 where: short stacking energy: -543.650 Base-Backbone interact. energy: -0.388 local terms energy: -589.648030 where: bonds (distance) C4'-P energy: -91.899 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -132.819 flat angles P-C4'-P energy: -90.889 tors. eta vs tors. theta energy: -157.592 Dist. restrs. and SS energy: 13.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1759.975642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.975642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.907757 (E_RNA) where: Base-Base interactions energy: -1228.775 where: short stacking energy: -524.213 Base-Backbone interact. energy: -2.925 local terms energy: -536.207202 where: bonds (distance) C4'-P energy: -92.839 bonds (distance) P-C4' energy: -101.311 flat angles C4'-P-C4' energy: -124.803 flat angles P-C4'-P energy: -73.493 tors. eta vs tors. theta energy: -143.762 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1610.463773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.463773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.471955 (E_RNA) where: Base-Base interactions energy: -1159.533 where: short stacking energy: -460.926 Base-Backbone interact. energy: 2.299 local terms energy: -469.238052 where: bonds (distance) C4'-P energy: -93.587 bonds (distance) P-C4' energy: -99.038 flat angles C4'-P-C4' energy: -93.185 flat angles P-C4'-P energy: -74.037 tors. eta vs tors. theta energy: -109.391 Dist. restrs. and SS energy: 16.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2389.549997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.549997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.336030 (E_RNA) where: Base-Base interactions energy: -1637.297 where: short stacking energy: -704.680 Base-Backbone interact. energy: -0.561 local terms energy: -756.477621 where: bonds (distance) C4'-P energy: -126.276 bonds (distance) P-C4' energy: -147.652 flat angles C4'-P-C4' energy: -158.975 flat angles P-C4'-P energy: -112.458 tors. eta vs tors. theta energy: -211.117 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2298.070193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.070193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.920560 (E_RNA) where: Base-Base interactions energy: -1602.332 where: short stacking energy: -704.864 Base-Backbone interact. energy: -1.627 local terms energy: -698.961723 where: bonds (distance) C4'-P energy: -119.776 bonds (distance) P-C4' energy: -109.964 flat angles C4'-P-C4' energy: -154.594 flat angles P-C4'-P energy: -102.232 tors. eta vs tors. theta energy: -212.396 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: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2200.584298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.584298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.214165 (E_RNA) where: Base-Base interactions energy: -1548.798 where: short stacking energy: -677.723 Base-Backbone interact. energy: -1.530 local terms energy: -656.886422 where: bonds (distance) C4'-P energy: -108.560 bonds (distance) P-C4' energy: -119.038 flat angles C4'-P-C4' energy: -148.003 flat angles P-C4'-P energy: -84.360 tors. eta vs tors. theta energy: -196.926 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2177.516398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.516398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.831671 (E_RNA) where: Base-Base interactions energy: -1504.873 where: short stacking energy: -638.940 Base-Backbone interact. energy: 5.084 local terms energy: -685.041987 where: bonds (distance) C4'-P energy: -123.254 bonds (distance) P-C4' energy: -119.187 flat angles C4'-P-C4' energy: -145.841 flat angles P-C4'-P energy: -96.652 tors. eta vs tors. theta energy: -200.108 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2069.037644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.037644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.259701 (E_RNA) where: Base-Base interactions energy: -1448.580 where: short stacking energy: -627.319 Base-Backbone interact. energy: -3.380 local terms energy: -621.299477 where: bonds (distance) C4'-P energy: -114.004 bonds (distance) P-C4' energy: -99.844 flat angles C4'-P-C4' energy: -138.044 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -189.948 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: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2058.707459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.707459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.028716 (E_RNA) where: Base-Base interactions energy: -1440.837 where: short stacking energy: -612.159 Base-Backbone interact. energy: -2.202 local terms energy: -621.989781 where: bonds (distance) C4'-P energy: -103.316 bonds (distance) P-C4' energy: -113.994 flat angles C4'-P-C4' energy: -145.294 flat angles P-C4'-P energy: -79.260 tors. eta vs tors. theta energy: -180.125 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1929.046070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.046070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.970832 (E_RNA) where: Base-Base interactions energy: -1350.423 where: short stacking energy: -558.818 Base-Backbone interact. energy: -0.958 local terms energy: -585.589199 where: bonds (distance) C4'-P energy: -95.870 bonds (distance) P-C4' energy: -107.255 flat angles C4'-P-C4' energy: -137.691 flat angles P-C4'-P energy: -88.113 tors. eta vs tors. theta energy: -156.660 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1861.041062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.083284 (E_RNA) where: Base-Base interactions energy: -1323.770 where: short stacking energy: -566.728 Base-Backbone interact. energy: 0.763 local terms energy: -544.075595 where: bonds (distance) C4'-P energy: -82.473 bonds (distance) P-C4' energy: -103.475 flat angles C4'-P-C4' energy: -113.692 flat angles P-C4'-P energy: -74.331 tors. eta vs tors. theta energy: -170.104 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1782.951875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.951875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.760613 (E_RNA) where: Base-Base interactions energy: -1227.759 where: short stacking energy: -525.167 Base-Backbone interact. energy: -2.258 local terms energy: -566.743433 where: bonds (distance) C4'-P energy: -117.171 bonds (distance) P-C4' energy: -112.431 flat angles C4'-P-C4' energy: -115.179 flat angles P-C4'-P energy: -77.728 tors. eta vs tors. theta energy: -144.236 Dist. restrs. and SS energy: 13.809 (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: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1627.672151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.672151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.580983 (E_RNA) where: Base-Base interactions energy: -1142.613 where: short stacking energy: -465.787 Base-Backbone interact. energy: 0.823 local terms energy: -505.790443 where: bonds (distance) C4'-P energy: -86.362 bonds (distance) P-C4' energy: -103.598 flat angles C4'-P-C4' energy: -111.656 flat angles P-C4'-P energy: -82.293 tors. eta vs tors. theta energy: -121.882 Dist. restrs. and SS energy: 19.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2390.482952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.482952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.309853 (E_RNA) where: Base-Base interactions energy: -1659.479 where: short stacking energy: -703.233 Base-Backbone interact. energy: -2.273 local terms energy: -731.557820 where: bonds (distance) C4'-P energy: -132.862 bonds (distance) P-C4' energy: -122.686 flat angles C4'-P-C4' energy: -156.504 flat angles P-C4'-P energy: -101.528 tors. eta vs tors. theta energy: -217.978 Dist. restrs. and SS energy: 2.827 (S_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: 356 Temperature: 0.950000 Total energy: -2308.501856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.501856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.015118 (E_RNA) where: Base-Base interactions energy: -1606.164 where: short stacking energy: -698.435 Base-Backbone interact. energy: -2.475 local terms energy: -706.375978 where: bonds (distance) C4'-P energy: -125.730 bonds (distance) P-C4' energy: -113.271 flat angles C4'-P-C4' energy: -149.428 flat angles P-C4'-P energy: -99.739 tors. eta vs tors. theta energy: -218.208 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2228.077623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.077623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.211175 (E_RNA) where: Base-Base interactions energy: -1544.365 where: short stacking energy: -653.350 Base-Backbone interact. energy: -0.144 local terms energy: -689.701979 where: bonds (distance) C4'-P energy: -119.219 bonds (distance) P-C4' energy: -127.096 flat angles C4'-P-C4' energy: -143.699 flat angles P-C4'-P energy: -100.472 tors. eta vs tors. theta energy: -199.216 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2167.263976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.263976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.568283 (E_RNA) where: Base-Base interactions energy: -1523.906 where: short stacking energy: -675.300 Base-Backbone interact. energy: -1.915 local terms energy: -648.747988 where: bonds (distance) C4'-P energy: -102.200 bonds (distance) P-C4' energy: -119.761 flat angles C4'-P-C4' energy: -136.749 flat angles P-C4'-P energy: -82.358 tors. eta vs tors. theta energy: -207.680 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2109.613839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.613839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.623608 (E_RNA) where: Base-Base interactions energy: -1470.521 where: short stacking energy: -658.538 Base-Backbone interact. energy: 1.913 local terms energy: -644.015003 where: bonds (distance) C4'-P energy: -102.956 bonds (distance) P-C4' energy: -125.930 flat angles C4'-P-C4' energy: -137.641 flat angles P-C4'-P energy: -86.895 tors. eta vs tors. theta energy: -190.593 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2055.926802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.926802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.384413 (E_RNA) where: Base-Base interactions energy: -1438.248 where: short stacking energy: -635.111 Base-Backbone interact. energy: -1.545 local terms energy: -622.592177 where: bonds (distance) C4'-P energy: -90.822 bonds (distance) P-C4' energy: -117.522 flat angles C4'-P-C4' energy: -138.302 flat angles P-C4'-P energy: -81.796 tors. eta vs tors. theta energy: -194.149 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1897.324556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.324556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.720606 (E_RNA) where: Base-Base interactions energy: -1345.672 where: short stacking energy: -552.889 Base-Backbone interact. energy: 1.094 local terms energy: -559.142423 where: bonds (distance) C4'-P energy: -103.063 bonds (distance) P-C4' energy: -105.104 flat angles C4'-P-C4' energy: -117.969 flat angles P-C4'-P energy: -71.360 tors. eta vs tors. theta energy: -161.645 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1850.741985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.741985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.300851 (E_RNA) where: Base-Base interactions energy: -1306.609 where: short stacking energy: -559.052 Base-Backbone interact. energy: -1.817 local terms energy: -547.875016 where: bonds (distance) C4'-P energy: -105.600 bonds (distance) P-C4' energy: -96.877 flat angles C4'-P-C4' energy: -127.424 flat angles P-C4'-P energy: -64.983 tors. eta vs tors. theta energy: -152.991 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1738.536661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.536661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.703527 (E_RNA) where: Base-Base interactions energy: -1217.751 where: short stacking energy: -534.425 Base-Backbone interact. energy: 2.844 local terms energy: -537.796259 where: bonds (distance) C4'-P energy: -101.491 bonds (distance) P-C4' energy: -92.478 flat angles C4'-P-C4' energy: -125.542 flat angles P-C4'-P energy: -67.688 tors. eta vs tors. theta energy: -150.597 Dist. restrs. and SS energy: 14.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1618.048179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.048179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.904062 (E_RNA) where: Base-Base interactions energy: -1145.476 where: short stacking energy: -489.647 Base-Backbone interact. energy: -2.994 local terms energy: -492.434422 where: bonds (distance) C4'-P energy: -92.040 bonds (distance) P-C4' energy: -98.803 flat angles C4'-P-C4' energy: -111.266 flat angles P-C4'-P energy: -57.924 tors. eta vs tors. theta energy: -132.401 Dist. restrs. and SS energy: 22.856 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2378.343308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.343308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.843552 (E_RNA) where: Base-Base interactions energy: -1649.572 where: short stacking energy: -715.249 Base-Backbone interact. energy: 0.634 local terms energy: -733.905404 where: bonds (distance) C4'-P energy: -126.622 bonds (distance) P-C4' energy: -124.906 flat angles C4'-P-C4' energy: -155.997 flat angles P-C4'-P energy: -105.455 tors. eta vs tors. theta energy: -220.926 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: 2, replica: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2312.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.219878 (E_RNA) where: Base-Base interactions energy: -1611.250 where: short stacking energy: -715.625 Base-Backbone interact. energy: -1.642 local terms energy: -710.328270 where: bonds (distance) C4'-P energy: -132.647 bonds (distance) P-C4' energy: -119.725 flat angles C4'-P-C4' energy: -151.042 flat angles P-C4'-P energy: -91.105 tors. eta vs tors. theta energy: -215.809 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2231.703290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.703290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.488106 (E_RNA) where: Base-Base interactions energy: -1546.005 where: short stacking energy: -689.000 Base-Backbone interact. energy: 1.286 local terms energy: -693.768809 where: bonds (distance) C4'-P energy: -113.224 bonds (distance) P-C4' energy: -132.702 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -98.657 tors. eta vs tors. theta energy: -204.408 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2130.932440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.932440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.103113 (E_RNA) where: Base-Base interactions energy: -1450.480 where: short stacking energy: -641.888 Base-Backbone interact. energy: 2.352 local terms energy: -689.974923 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -116.042 flat angles C4'-P-C4' energy: -143.542 flat angles P-C4'-P energy: -102.721 tors. eta vs tors. theta energy: -208.345 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2079.756836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.756836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.760714 (E_RNA) where: Base-Base interactions energy: -1453.977 where: short stacking energy: -634.752 Base-Backbone interact. energy: -0.694 local terms energy: -629.090059 where: bonds (distance) C4'-P energy: -119.965 bonds (distance) P-C4' energy: -104.011 flat angles C4'-P-C4' energy: -137.041 flat angles P-C4'-P energy: -71.637 tors. eta vs tors. theta energy: -196.436 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2046.792331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.792331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.626537 (E_RNA) where: Base-Base interactions energy: -1442.753 where: short stacking energy: -615.234 Base-Backbone interact. energy: -1.157 local terms energy: -606.716002 where: bonds (distance) C4'-P energy: -96.319 bonds (distance) P-C4' energy: -103.029 flat angles C4'-P-C4' energy: -132.643 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -183.950 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1918.640412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.640412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.383147 (E_RNA) where: Base-Base interactions energy: -1340.717 where: short stacking energy: -562.503 Base-Backbone interact. energy: 0.535 local terms energy: -592.201954 where: bonds (distance) C4'-P energy: -93.408 bonds (distance) P-C4' energy: -118.867 flat angles C4'-P-C4' energy: -142.485 flat angles P-C4'-P energy: -85.686 tors. eta vs tors. theta energy: -151.755 Dist. restrs. and SS energy: 13.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1888.419426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.419426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.309302 (E_RNA) where: Base-Base interactions energy: -1323.983 where: short stacking energy: -580.789 Base-Backbone interact. energy: -1.230 local terms energy: -569.096248 where: bonds (distance) C4'-P energy: -107.342 bonds (distance) P-C4' energy: -96.539 flat angles C4'-P-C4' energy: -120.251 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -165.353 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1766.135222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.135222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.618180 (E_RNA) where: Base-Base interactions energy: -1224.451 where: short stacking energy: -535.395 Base-Backbone interact. energy: -2.295 local terms energy: -548.872153 where: bonds (distance) C4'-P energy: -106.029 bonds (distance) P-C4' energy: -84.602 flat angles C4'-P-C4' energy: -117.657 flat angles P-C4'-P energy: -79.900 tors. eta vs tors. theta energy: -160.684 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1631.507993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.507993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.923045 (E_RNA) where: Base-Base interactions energy: -1147.121 where: short stacking energy: -458.673 Base-Backbone interact. energy: 4.294 local terms energy: -509.096287 where: bonds (distance) C4'-P energy: -110.292 bonds (distance) P-C4' energy: -104.823 flat angles C4'-P-C4' energy: -107.925 flat angles P-C4'-P energy: -50.306 tors. eta vs tors. theta energy: -135.749 Dist. restrs. and SS energy: 20.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2400.053954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.053954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.808901 (E_RNA) where: Base-Base interactions energy: -1663.686 where: short stacking energy: -701.810 Base-Backbone interact. energy: -3.951 local terms energy: -736.171719 where: bonds (distance) C4'-P energy: -141.197 bonds (distance) P-C4' energy: -131.391 flat angles C4'-P-C4' energy: -155.197 flat angles P-C4'-P energy: -93.869 tors. eta vs tors. theta energy: -214.517 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2311.124766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.124766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.515417 (E_RNA) where: Base-Base interactions energy: -1616.759 where: short stacking energy: -693.570 Base-Backbone interact. energy: 5.390 local terms energy: -706.146381 where: bonds (distance) C4'-P energy: -122.051 bonds (distance) P-C4' energy: -130.196 flat angles C4'-P-C4' energy: -148.020 flat angles P-C4'-P energy: -90.755 tors. eta vs tors. theta energy: -215.124 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: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2207.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.154347 (E_RNA) where: Base-Base interactions energy: -1521.944 where: short stacking energy: -683.228 Base-Backbone interact. energy: 1.229 local terms energy: -693.439220 where: bonds (distance) C4'-P energy: -117.477 bonds (distance) P-C4' energy: -130.528 flat angles C4'-P-C4' energy: -143.725 flat angles P-C4'-P energy: -101.095 tors. eta vs tors. theta energy: -200.614 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: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2141.099421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.099421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.269829 (E_RNA) where: Base-Base interactions energy: -1505.754 where: short stacking energy: -647.854 Base-Backbone interact. energy: 0.918 local terms energy: -643.434563 where: bonds (distance) C4'-P energy: -100.394 bonds (distance) P-C4' energy: -126.384 flat angles C4'-P-C4' energy: -139.411 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -194.771 Dist. restrs. and SS energy: 7.170 (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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2114.292159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.292159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.577770 (E_RNA) where: Base-Base interactions energy: -1500.942 where: short stacking energy: -652.034 Base-Backbone interact. energy: 0.439 local terms energy: -622.075053 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -114.907 flat angles C4'-P-C4' energy: -136.044 flat angles P-C4'-P energy: -75.987 tors. eta vs tors. theta energy: -190.456 Dist. restrs. and SS energy: 8.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1984.080089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.080089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.772178 (E_RNA) where: Base-Base interactions energy: -1389.184 where: short stacking energy: -586.906 Base-Backbone interact. energy: -1.724 local terms energy: -598.864403 where: bonds (distance) C4'-P energy: -112.816 bonds (distance) P-C4' energy: -112.315 flat angles C4'-P-C4' energy: -114.414 flat angles P-C4'-P energy: -83.304 tors. eta vs tors. theta energy: -176.015 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1934.546180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.546180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.052682 (E_RNA) where: Base-Base interactions energy: -1362.681 where: short stacking energy: -566.606 Base-Backbone interact. energy: -1.373 local terms energy: -585.998619 where: bonds (distance) C4'-P energy: -109.254 bonds (distance) P-C4' energy: -106.032 flat angles C4'-P-C4' energy: -124.592 flat angles P-C4'-P energy: -82.823 tors. eta vs tors. theta energy: -163.298 Dist. restrs. and SS energy: 15.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1850.720907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.720907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.342758 (E_RNA) where: Base-Base interactions energy: -1282.826 where: short stacking energy: -536.767 Base-Backbone interact. energy: -2.047 local terms energy: -571.469799 where: bonds (distance) C4'-P energy: -106.299 bonds (distance) P-C4' energy: -97.979 flat angles C4'-P-C4' energy: -121.578 flat angles P-C4'-P energy: -85.259 tors. eta vs tors. theta energy: -160.355 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1687.926267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.926267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.168216 (E_RNA) where: Base-Base interactions energy: -1181.446 where: short stacking energy: -499.678 Base-Backbone interact. energy: 2.198 local terms energy: -526.920088 where: bonds (distance) C4'-P energy: -108.976 bonds (distance) P-C4' energy: -91.705 flat angles C4'-P-C4' energy: -117.285 flat angles P-C4'-P energy: -80.178 tors. eta vs tors. theta energy: -128.776 Dist. restrs. and SS energy: 18.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1676.461200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.461200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.273479 (E_RNA) where: Base-Base interactions energy: -1181.301 where: short stacking energy: -481.579 Base-Backbone interact. energy: 2.777 local terms energy: -506.749108 where: bonds (distance) C4'-P energy: -89.539 bonds (distance) P-C4' energy: -111.000 flat angles C4'-P-C4' energy: -108.407 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -141.175 Dist. restrs. and SS energy: 8.812 (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: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2380.716383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.716383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.716045 (E_RNA) where: Base-Base interactions energy: -1665.761 where: short stacking energy: -724.126 Base-Backbone interact. energy: 0.096 local terms energy: -722.051070 where: bonds (distance) C4'-P energy: -123.750 bonds (distance) P-C4' energy: -135.095 flat angles C4'-P-C4' energy: -144.517 flat angles P-C4'-P energy: -101.890 tors. eta vs tors. theta energy: -216.799 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: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2303.430882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.430882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.480314 (E_RNA) where: Base-Base interactions energy: -1612.424 where: short stacking energy: -710.930 Base-Backbone interact. energy: 1.203 local terms energy: -702.258832 where: bonds (distance) C4'-P energy: -120.734 bonds (distance) P-C4' energy: -127.909 flat angles C4'-P-C4' energy: -147.758 flat angles P-C4'-P energy: -90.754 tors. eta vs tors. theta energy: -215.104 Dist. restrs. and SS energy: 10.049 (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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2200.494356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.494356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.651071 (E_RNA) where: Base-Base interactions energy: -1503.494 where: short stacking energy: -689.455 Base-Backbone interact. energy: -1.068 local terms energy: -701.089122 where: bonds (distance) C4'-P energy: -117.264 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -146.762 flat angles P-C4'-P energy: -91.943 tors. eta vs tors. theta energy: -211.865 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2180.683143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.683143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.383066 (E_RNA) where: Base-Base interactions energy: -1531.242 where: short stacking energy: -656.418 Base-Backbone interact. energy: -0.921 local terms energy: -655.219680 where: bonds (distance) C4'-P energy: -130.179 bonds (distance) P-C4' energy: -99.939 flat angles C4'-P-C4' energy: -143.001 flat angles P-C4'-P energy: -92.344 tors. eta vs tors. theta energy: -189.757 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: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2118.484126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.484126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.971013 (E_RNA) where: Base-Base interactions energy: -1462.016 where: short stacking energy: -634.091 Base-Backbone interact. energy: -2.493 local terms energy: -658.462107 where: bonds (distance) C4'-P energy: -111.425 bonds (distance) P-C4' energy: -113.454 flat angles C4'-P-C4' energy: -141.104 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -204.815 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2018.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.107275 (E_RNA) where: Base-Base interactions energy: -1409.772 where: short stacking energy: -617.710 Base-Backbone interact. energy: 3.054 local terms energy: -616.389502 where: bonds (distance) C4'-P energy: -106.383 bonds (distance) P-C4' energy: -117.252 flat angles C4'-P-C4' energy: -141.564 flat angles P-C4'-P energy: -80.685 tors. eta vs tors. theta energy: -170.506 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: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1927.398839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.398839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.466465 (E_RNA) where: Base-Base interactions energy: -1361.498 where: short stacking energy: -578.676 Base-Backbone interact. energy: -0.714 local terms energy: -576.254367 where: bonds (distance) C4'-P energy: -102.443 bonds (distance) P-C4' energy: -112.492 flat angles C4'-P-C4' energy: -125.412 flat angles P-C4'-P energy: -69.773 tors. eta vs tors. theta energy: -166.135 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1828.544274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.544274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.757725 (E_RNA) where: Base-Base interactions energy: -1273.676 where: short stacking energy: -523.493 Base-Backbone interact. energy: 1.363 local terms energy: -566.444806 where: bonds (distance) C4'-P energy: -102.449 bonds (distance) P-C4' energy: -109.590 flat angles C4'-P-C4' energy: -138.969 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -143.909 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1696.536305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.536305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.159995 (E_RNA) where: Base-Base interactions energy: -1193.141 where: short stacking energy: -524.160 Base-Backbone interact. energy: -3.400 local terms energy: -512.619191 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -92.403 flat angles C4'-P-C4' energy: -119.252 flat angles P-C4'-P energy: -69.364 tors. eta vs tors. theta energy: -135.294 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1708.496458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.496458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.926914 (E_RNA) where: Base-Base interactions energy: -1186.141 where: short stacking energy: -485.034 Base-Backbone interact. energy: 1.805 local terms energy: -530.590648 where: bonds (distance) C4'-P energy: -100.473 bonds (distance) P-C4' energy: -113.467 flat angles C4'-P-C4' energy: -111.872 flat angles P-C4'-P energy: -72.888 tors. eta vs tors. theta energy: -131.891 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: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2381.096609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.096609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.126730 (E_RNA) where: Base-Base interactions energy: -1646.355 where: short stacking energy: -741.378 Base-Backbone interact. energy: -2.676 local terms energy: -738.096467 where: bonds (distance) C4'-P energy: -128.604 bonds (distance) P-C4' energy: -133.377 flat angles C4'-P-C4' energy: -147.261 flat angles P-C4'-P energy: -109.018 tors. eta vs tors. theta energy: -219.836 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2299.423180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.423180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.067091 (E_RNA) where: Base-Base interactions energy: -1608.224 where: short stacking energy: -712.867 Base-Backbone interact. energy: -1.403 local terms energy: -700.439912 where: bonds (distance) C4'-P energy: -127.644 bonds (distance) P-C4' energy: -126.907 flat angles C4'-P-C4' energy: -140.044 flat angles P-C4'-P energy: -93.150 tors. eta vs tors. theta energy: -212.695 Dist. restrs. and SS energy: 10.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2211.126754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.126754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.028089 (E_RNA) where: Base-Base interactions energy: -1546.823 where: short stacking energy: -655.329 Base-Backbone interact. energy: -1.965 local terms energy: -672.240579 where: bonds (distance) C4'-P energy: -114.045 bonds (distance) P-C4' energy: -126.158 flat angles C4'-P-C4' energy: -143.349 flat angles P-C4'-P energy: -91.372 tors. eta vs tors. theta energy: -197.316 Dist. restrs. and SS energy: 9.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2147.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.915924 (E_RNA) where: Base-Base interactions energy: -1486.050 where: short stacking energy: -646.723 Base-Backbone interact. energy: 2.019 local terms energy: -669.884351 where: bonds (distance) C4'-P energy: -103.895 bonds (distance) P-C4' energy: -119.443 flat angles C4'-P-C4' energy: -145.197 flat angles P-C4'-P energy: -102.489 tors. eta vs tors. theta energy: -198.860 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: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2092.650668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.650668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.776665 (E_RNA) where: Base-Base interactions energy: -1455.364 where: short stacking energy: -618.202 Base-Backbone interact. energy: -0.352 local terms energy: -644.059834 where: bonds (distance) C4'-P energy: -123.821 bonds (distance) P-C4' energy: -103.901 flat angles C4'-P-C4' energy: -140.599 flat angles P-C4'-P energy: -85.243 tors. eta vs tors. theta energy: -190.496 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2015.149544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.149544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.541468 (E_RNA) where: Base-Base interactions energy: -1411.934 where: short stacking energy: -622.142 Base-Backbone interact. energy: 2.069 local terms energy: -608.676915 where: bonds (distance) C4'-P energy: -95.913 bonds (distance) P-C4' energy: -123.914 flat angles C4'-P-C4' energy: -135.059 flat angles P-C4'-P energy: -79.753 tors. eta vs tors. theta energy: -174.037 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1896.731882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.731882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.123021 (E_RNA) where: Base-Base interactions energy: -1338.488 where: short stacking energy: -575.277 Base-Backbone interact. energy: 0.032 local terms energy: -563.667681 where: bonds (distance) C4'-P energy: -86.250 bonds (distance) P-C4' energy: -125.161 flat angles C4'-P-C4' energy: -117.284 flat angles P-C4'-P energy: -67.420 tors. eta vs tors. theta energy: -167.552 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1843.096335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.096335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.000913 (E_RNA) where: Base-Base interactions energy: -1268.028 where: short stacking energy: -563.717 Base-Backbone interact. energy: -0.907 local terms energy: -584.066718 where: bonds (distance) C4'-P energy: -107.246 bonds (distance) P-C4' energy: -108.246 flat angles C4'-P-C4' energy: -129.218 flat angles P-C4'-P energy: -77.544 tors. eta vs tors. theta energy: -161.814 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1724.330041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.330041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.470758 (E_RNA) where: Base-Base interactions energy: -1185.802 where: short stacking energy: -521.876 Base-Backbone interact. energy: 1.284 local terms energy: -557.953410 where: bonds (distance) C4'-P energy: -97.005 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -119.181 flat angles P-C4'-P energy: -66.383 tors. eta vs tors. theta energy: -156.877 Dist. restrs. and SS energy: 18.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1641.412170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.412170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.393696 (E_RNA) where: Base-Base interactions energy: -1142.537 where: short stacking energy: -497.969 Base-Backbone interact. energy: 7.734 local terms energy: -523.590127 where: bonds (distance) C4'-P energy: -83.351 bonds (distance) P-C4' energy: -112.213 flat angles C4'-P-C4' energy: -104.308 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -140.073 Dist. restrs. and SS energy: 16.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2406.992334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.992334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.330855 (E_RNA) where: Base-Base interactions energy: -1668.643 where: short stacking energy: -727.795 Base-Backbone interact. energy: 3.693 local terms energy: -749.380244 where: bonds (distance) C4'-P energy: -137.936 bonds (distance) P-C4' energy: -130.620 flat angles C4'-P-C4' energy: -151.949 flat angles P-C4'-P energy: -107.655 tors. eta vs tors. theta energy: -221.221 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2295.222721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.017043 (E_RNA) where: Base-Base interactions energy: -1596.393 where: short stacking energy: -694.430 Base-Backbone interact. energy: -3.060 local terms energy: -701.563546 where: bonds (distance) C4'-P energy: -121.971 bonds (distance) P-C4' energy: -139.528 flat angles C4'-P-C4' energy: -148.575 flat angles P-C4'-P energy: -93.632 tors. eta vs tors. theta energy: -197.857 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2216.298842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.298842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.846271 (E_RNA) where: Base-Base interactions energy: -1569.137 where: short stacking energy: -688.837 Base-Backbone interact. energy: 1.364 local terms energy: -658.072898 where: bonds (distance) C4'-P energy: -104.494 bonds (distance) P-C4' energy: -126.710 flat angles C4'-P-C4' energy: -149.717 flat angles P-C4'-P energy: -74.372 tors. eta vs tors. theta energy: -202.780 Dist. restrs. and SS energy: 9.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2170.970838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.970838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.748758 (E_RNA) where: Base-Base interactions energy: -1531.406 where: short stacking energy: -645.081 Base-Backbone interact. energy: 1.817 local terms energy: -646.159443 where: bonds (distance) C4'-P energy: -103.751 bonds (distance) P-C4' energy: -116.878 flat angles C4'-P-C4' energy: -143.117 flat angles P-C4'-P energy: -78.035 tors. eta vs tors. theta energy: -204.378 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: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2136.383824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.383824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.112108 (E_RNA) where: Base-Base interactions energy: -1480.136 where: short stacking energy: -644.216 Base-Backbone interact. energy: -1.760 local terms energy: -658.215955 where: bonds (distance) C4'-P energy: -123.367 bonds (distance) P-C4' energy: -109.384 flat angles C4'-P-C4' energy: -134.005 flat angles P-C4'-P energy: -93.551 tors. eta vs tors. theta energy: -197.909 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2012.127727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.127727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.870281 (E_RNA) where: Base-Base interactions energy: -1388.685 where: short stacking energy: -608.324 Base-Backbone interact. energy: 0.377 local terms energy: -627.562310 where: bonds (distance) C4'-P energy: -122.633 bonds (distance) P-C4' energy: -120.979 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -74.724 tors. eta vs tors. theta energy: -172.565 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: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1910.083106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.083106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.269958 (E_RNA) where: Base-Base interactions energy: -1321.754 where: short stacking energy: -559.469 Base-Backbone interact. energy: -0.033 local terms energy: -600.482250 where: bonds (distance) C4'-P energy: -107.674 bonds (distance) P-C4' energy: -116.634 flat angles C4'-P-C4' energy: -128.784 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -158.485 Dist. restrs. and SS energy: 12.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1887.269474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.269474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.727377 (E_RNA) where: Base-Base interactions energy: -1330.684 where: short stacking energy: -568.503 Base-Backbone interact. energy: 4.345 local terms energy: -572.388776 where: bonds (distance) C4'-P energy: -108.515 bonds (distance) P-C4' energy: -114.840 flat angles C4'-P-C4' energy: -112.732 flat angles P-C4'-P energy: -65.321 tors. eta vs tors. theta energy: -170.981 Dist. restrs. and SS energy: 11.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1709.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.249372 (E_RNA) where: Base-Base interactions energy: -1215.786 where: short stacking energy: -502.538 Base-Backbone interact. energy: -1.611 local terms energy: -502.851922 where: bonds (distance) C4'-P energy: -89.247 bonds (distance) P-C4' energy: -100.594 flat angles C4'-P-C4' energy: -115.104 flat angles P-C4'-P energy: -59.802 tors. eta vs tors. theta energy: -138.105 Dist. restrs. and SS energy: 11.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1631.136663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.136663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.587826 (E_RNA) where: Base-Base interactions energy: -1144.725 where: short stacking energy: -477.848 Base-Backbone interact. energy: -2.349 local terms energy: -504.514201 where: bonds (distance) C4'-P energy: -100.968 bonds (distance) P-C4' energy: -114.084 flat angles C4'-P-C4' energy: -99.530 flat angles P-C4'-P energy: -60.599 tors. eta vs tors. theta energy: -129.333 Dist. restrs. and SS energy: 20.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2371.806855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.806855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.476537 (E_RNA) where: Base-Base interactions energy: -1649.028 where: short stacking energy: -738.675 Base-Backbone interact. energy: -2.450 local terms energy: -727.998373 where: bonds (distance) C4'-P energy: -125.493 bonds (distance) P-C4' energy: -127.076 flat angles C4'-P-C4' energy: -157.474 flat angles P-C4'-P energy: -95.832 tors. eta vs tors. theta energy: -222.123 Dist. restrs. and SS energy: 7.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2322.766377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.766377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.572154 (E_RNA) where: Base-Base interactions energy: -1616.132 where: short stacking energy: -734.475 Base-Backbone interact. energy: -2.911 local terms energy: -711.528940 where: bonds (distance) C4'-P energy: -123.830 bonds (distance) P-C4' energy: -124.318 flat angles C4'-P-C4' energy: -147.571 flat angles P-C4'-P energy: -104.590 tors. eta vs tors. theta energy: -211.221 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2230.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.531444 (E_RNA) where: Base-Base interactions energy: -1541.815 where: short stacking energy: -671.694 Base-Backbone interact. energy: -2.255 local terms energy: -695.462246 where: bonds (distance) C4'-P energy: -130.359 bonds (distance) P-C4' energy: -125.574 flat angles C4'-P-C4' energy: -141.656 flat angles P-C4'-P energy: -95.938 tors. eta vs tors. theta energy: -201.936 Dist. restrs. and SS energy: 9.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2207.790907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.790907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.416284 (E_RNA) where: Base-Base interactions energy: -1537.318 where: short stacking energy: -664.481 Base-Backbone interact. energy: -1.757 local terms energy: -677.341080 where: bonds (distance) C4'-P energy: -106.383 bonds (distance) P-C4' energy: -126.806 flat angles C4'-P-C4' energy: -141.986 flat angles P-C4'-P energy: -92.404 tors. eta vs tors. theta energy: -209.763 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: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2104.271305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.271305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.861011 (E_RNA) where: Base-Base interactions energy: -1463.331 where: short stacking energy: -640.971 Base-Backbone interact. energy: -2.780 local terms energy: -646.750521 where: bonds (distance) C4'-P energy: -103.997 bonds (distance) P-C4' energy: -119.279 flat angles C4'-P-C4' energy: -146.849 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -189.422 Dist. restrs. and SS energy: 8.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2019.409681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.409681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.716809 (E_RNA) where: Base-Base interactions energy: -1416.569 where: short stacking energy: -605.048 Base-Backbone interact. energy: 0.177 local terms energy: -613.324504 where: bonds (distance) C4'-P energy: -104.561 bonds (distance) P-C4' energy: -95.905 flat angles C4'-P-C4' energy: -127.697 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -193.620 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1929.925958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.925958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.657322 (E_RNA) where: Base-Base interactions energy: -1359.605 where: short stacking energy: -581.316 Base-Backbone interact. energy: 3.061 local terms energy: -580.113575 where: bonds (distance) C4'-P energy: -107.428 bonds (distance) P-C4' energy: -103.984 flat angles C4'-P-C4' energy: -122.257 flat angles P-C4'-P energy: -88.190 tors. eta vs tors. theta energy: -158.255 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: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1787.659958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.659958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.482675 (E_RNA) where: Base-Base interactions energy: -1263.844 where: short stacking energy: -515.723 Base-Backbone interact. energy: 1.469 local terms energy: -531.108354 where: bonds (distance) C4'-P energy: -99.459 bonds (distance) P-C4' energy: -110.157 flat angles C4'-P-C4' energy: -111.807 flat angles P-C4'-P energy: -57.438 tors. eta vs tors. theta energy: -152.248 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1731.112912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.112912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.389763 (E_RNA) where: Base-Base interactions energy: -1225.598 where: short stacking energy: -501.897 Base-Backbone interact. energy: 5.828 local terms energy: -523.619253 where: bonds (distance) C4'-P energy: -96.582 bonds (distance) P-C4' energy: -105.346 flat angles C4'-P-C4' energy: -113.047 flat angles P-C4'-P energy: -65.132 tors. eta vs tors. theta energy: -143.513 Dist. restrs. and SS energy: 12.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1656.824046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.824046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.126991 (E_RNA) where: Base-Base interactions energy: -1197.917 where: short stacking energy: -506.919 Base-Backbone interact. energy: -0.876 local terms energy: -474.334089 where: bonds (distance) C4'-P energy: -76.472 bonds (distance) P-C4' energy: -95.957 flat angles C4'-P-C4' energy: -113.241 flat angles P-C4'-P energy: -58.086 tors. eta vs tors. theta energy: -130.578 Dist. restrs. and SS energy: 16.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2394.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.244638 (E_RNA) where: Base-Base interactions energy: -1663.567 where: short stacking energy: -720.775 Base-Backbone interact. energy: -1.595 local terms energy: -739.082663 where: bonds (distance) C4'-P energy: -128.995 bonds (distance) P-C4' energy: -133.701 flat angles C4'-P-C4' energy: -146.901 flat angles P-C4'-P energy: -111.959 tors. eta vs tors. theta energy: -217.527 Dist. restrs. and SS energy: 9.431 (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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2316.316901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.316901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.334824 (E_RNA) where: Base-Base interactions energy: -1620.741 where: short stacking energy: -712.447 Base-Backbone interact. energy: 5.386 local terms energy: -706.980205 where: bonds (distance) C4'-P energy: -128.715 bonds (distance) P-C4' energy: -123.479 flat angles C4'-P-C4' energy: -155.838 flat angles P-C4'-P energy: -83.633 tors. eta vs tors. theta energy: -215.315 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2251.587214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.587214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.953647 (E_RNA) where: Base-Base interactions energy: -1579.172 where: short stacking energy: -689.521 Base-Backbone interact. energy: -1.497 local terms energy: -677.284774 where: bonds (distance) C4'-P energy: -123.594 bonds (distance) P-C4' energy: -123.856 flat angles C4'-P-C4' energy: -137.059 flat angles P-C4'-P energy: -79.499 tors. eta vs tors. theta energy: -213.277 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: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2184.864054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.864054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.549823 (E_RNA) where: Base-Base interactions energy: -1528.873 where: short stacking energy: -657.019 Base-Backbone interact. energy: 0.278 local terms energy: -662.954377 where: bonds (distance) C4'-P energy: -119.508 bonds (distance) P-C4' energy: -120.394 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -94.772 tors. eta vs tors. theta energy: -199.613 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2104.748805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.748805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.246587 (E_RNA) where: Base-Base interactions energy: -1482.087 where: short stacking energy: -645.941 Base-Backbone interact. energy: -2.608 local terms energy: -626.550979 where: bonds (distance) C4'-P energy: -98.541 bonds (distance) P-C4' energy: -117.150 flat angles C4'-P-C4' energy: -120.316 flat angles P-C4'-P energy: -91.128 tors. eta vs tors. theta energy: -199.416 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2040.731975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.731975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.053457 (E_RNA) where: Base-Base interactions energy: -1434.392 where: short stacking energy: -628.727 Base-Backbone interact. energy: 2.421 local terms energy: -615.082135 where: bonds (distance) C4'-P energy: -102.406 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -125.583 flat angles P-C4'-P energy: -82.334 tors. eta vs tors. theta energy: -178.730 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1920.896360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.896360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.733104 (E_RNA) where: Base-Base interactions energy: -1367.160 where: short stacking energy: -589.853 Base-Backbone interact. energy: 3.822 local terms energy: -567.394647 where: bonds (distance) C4'-P energy: -95.511 bonds (distance) P-C4' energy: -102.467 flat angles C4'-P-C4' energy: -116.042 flat angles P-C4'-P energy: -86.084 tors. eta vs tors. theta energy: -167.291 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: 363 Temperature: 1.250000 Total energy: -1844.811918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.811918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.357529 (E_RNA) where: Base-Base interactions energy: -1305.844 where: short stacking energy: -558.686 Base-Backbone interact. energy: -1.773 local terms energy: -552.740909 where: bonds (distance) C4'-P energy: -99.048 bonds (distance) P-C4' energy: -90.571 flat angles C4'-P-C4' energy: -141.849 flat angles P-C4'-P energy: -67.231 tors. eta vs tors. theta energy: -154.043 Dist. restrs. and SS energy: 15.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1760.738600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.738600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.763336 (E_RNA) where: Base-Base interactions energy: -1240.244 where: short stacking energy: -513.555 Base-Backbone interact. energy: -3.807 local terms energy: -529.711850 where: bonds (distance) C4'-P energy: -91.616 bonds (distance) P-C4' energy: -111.851 flat angles C4'-P-C4' energy: -110.122 flat angles P-C4'-P energy: -68.795 tors. eta vs tors. theta energy: -147.328 Dist. restrs. and SS energy: 13.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1659.959136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.959136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.707507 (E_RNA) where: Base-Base interactions energy: -1194.756 where: short stacking energy: -496.355 Base-Backbone interact. energy: 7.099 local terms energy: -485.050652 where: bonds (distance) C4'-P energy: -91.589 bonds (distance) P-C4' energy: -106.954 flat angles C4'-P-C4' energy: -106.472 flat angles P-C4'-P energy: -49.867 tors. eta vs tors. theta energy: -130.169 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2404.029924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.029924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.083181 (E_RNA) where: Base-Base interactions energy: -1677.592 where: short stacking energy: -721.306 Base-Backbone interact. energy: -2.968 local terms energy: -735.523382 where: bonds (distance) C4'-P energy: -126.520 bonds (distance) P-C4' energy: -128.819 flat angles C4'-P-C4' energy: -157.592 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -225.012 Dist. restrs. and SS energy: 12.053 (S_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: 364 Temperature: 0.950000 Total energy: -2293.727824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.727824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.703273 (E_RNA) where: Base-Base interactions energy: -1600.838 where: short stacking energy: -703.366 Base-Backbone interact. energy: -1.180 local terms energy: -699.684960 where: bonds (distance) C4'-P energy: -133.784 bonds (distance) P-C4' energy: -125.911 flat angles C4'-P-C4' energy: -133.206 flat angles P-C4'-P energy: -98.831 tors. eta vs tors. theta energy: -207.953 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: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2244.858592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.858592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.014040 (E_RNA) where: Base-Base interactions energy: -1535.252 where: short stacking energy: -674.289 Base-Backbone interact. energy: 1.257 local terms energy: -719.018867 where: bonds (distance) C4'-P energy: -134.651 bonds (distance) P-C4' energy: -133.334 flat angles C4'-P-C4' energy: -142.804 flat angles P-C4'-P energy: -104.520 tors. eta vs tors. theta energy: -203.710 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2153.701343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.701343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.200747 (E_RNA) where: Base-Base interactions energy: -1488.102 where: short stacking energy: -669.428 Base-Backbone interact. energy: -0.024 local terms energy: -671.074476 where: bonds (distance) C4'-P energy: -114.570 bonds (distance) P-C4' energy: -117.009 flat angles C4'-P-C4' energy: -147.994 flat angles P-C4'-P energy: -96.129 tors. eta vs tors. theta energy: -195.373 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2116.347307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.347307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.584194 (E_RNA) where: Base-Base interactions energy: -1486.462 where: short stacking energy: -628.148 Base-Backbone interact. energy: -2.388 local terms energy: -631.733962 where: bonds (distance) C4'-P energy: -115.597 bonds (distance) P-C4' energy: -109.168 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -79.951 tors. eta vs tors. theta energy: -190.135 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: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2018.568771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.568771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.890977 (E_RNA) where: Base-Base interactions energy: -1399.635 where: short stacking energy: -590.767 Base-Backbone interact. energy: 0.538 local terms energy: -625.793632 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -101.184 flat angles C4'-P-C4' energy: -135.548 flat angles P-C4'-P energy: -94.496 tors. eta vs tors. theta energy: -173.471 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1899.406421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.406421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.503494 (E_RNA) where: Base-Base interactions energy: -1326.233 where: short stacking energy: -568.213 Base-Backbone interact. energy: -2.637 local terms energy: -576.633641 where: bonds (distance) C4'-P energy: -106.061 bonds (distance) P-C4' energy: -117.587 flat angles C4'-P-C4' energy: -128.412 flat angles P-C4'-P energy: -69.127 tors. eta vs tors. theta energy: -155.446 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1858.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.491333 (E_RNA) where: Base-Base interactions energy: -1292.538 where: short stacking energy: -547.809 Base-Backbone interact. energy: -1.464 local terms energy: -572.489222 where: bonds (distance) C4'-P energy: -109.947 bonds (distance) P-C4' energy: -102.309 flat angles C4'-P-C4' energy: -113.623 flat angles P-C4'-P energy: -80.790 tors. eta vs tors. theta energy: -165.821 Dist. restrs. and SS energy: 8.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1767.557494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.557494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.539135 (E_RNA) where: Base-Base interactions energy: -1219.104 where: short stacking energy: -500.275 Base-Backbone interact. energy: -2.159 local terms energy: -554.276577 where: bonds (distance) C4'-P energy: -89.613 bonds (distance) P-C4' energy: -111.655 flat angles C4'-P-C4' energy: -127.384 flat angles P-C4'-P energy: -82.901 tors. eta vs tors. theta energy: -142.724 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1671.383603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.383603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.614363 (E_RNA) where: Base-Base interactions energy: -1175.131 where: short stacking energy: -488.113 Base-Backbone interact. energy: 0.025 local terms energy: -506.508672 where: bonds (distance) C4'-P energy: -82.878 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -117.174 flat angles P-C4'-P energy: -72.118 tors. eta vs tors. theta energy: -125.221 Dist. restrs. and SS energy: 10.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2396.105070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.105070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.769657 (E_RNA) where: Base-Base interactions energy: -1661.671 where: short stacking energy: -727.303 Base-Backbone interact. energy: -0.913 local terms energy: -741.185547 where: bonds (distance) C4'-P energy: -128.855 bonds (distance) P-C4' energy: -133.525 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -101.101 tors. eta vs tors. theta energy: -220.464 Dist. restrs. and SS energy: 7.665 (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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2292.619125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.619125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.229807 (E_RNA) where: Base-Base interactions energy: -1569.849 where: short stacking energy: -695.683 Base-Backbone interact. energy: -2.724 local terms energy: -725.656139 where: bonds (distance) C4'-P energy: -134.792 bonds (distance) P-C4' energy: -118.497 flat angles C4'-P-C4' energy: -159.153 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -215.487 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: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2254.535622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.535622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.535567 (E_RNA) where: Base-Base interactions energy: -1568.933 where: short stacking energy: -693.642 Base-Backbone interact. energy: 0.645 local terms energy: -692.247506 where: bonds (distance) C4'-P energy: -109.236 bonds (distance) P-C4' energy: -124.323 flat angles C4'-P-C4' energy: -145.741 flat angles P-C4'-P energy: -104.574 tors. eta vs tors. theta energy: -208.373 Dist. restrs. and SS energy: 6.000 (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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2141.012142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.012142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.065888 (E_RNA) where: Base-Base interactions energy: -1475.317 where: short stacking energy: -643.195 Base-Backbone interact. energy: 2.207 local terms energy: -678.955995 where: bonds (distance) C4'-P energy: -117.356 bonds (distance) P-C4' energy: -122.529 flat angles C4'-P-C4' energy: -133.591 flat angles P-C4'-P energy: -99.208 tors. eta vs tors. theta energy: -206.272 Dist. restrs. and SS energy: 11.054 (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: 365 Temperature: 1.100000 Total energy: -2068.806725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.806725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.804466 (E_RNA) where: Base-Base interactions energy: -1426.576 where: short stacking energy: -626.342 Base-Backbone interact. energy: -0.872 local terms energy: -649.356061 where: bonds (distance) C4'-P energy: -106.781 bonds (distance) P-C4' energy: -122.368 flat angles C4'-P-C4' energy: -141.801 flat angles P-C4'-P energy: -89.286 tors. eta vs tors. theta energy: -189.120 Dist. restrs. and SS energy: 7.998 (S_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: 365 Temperature: 1.150000 Total energy: -2099.233718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.233718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.811816 (E_RNA) where: Base-Base interactions energy: -1449.807 where: short stacking energy: -611.355 Base-Backbone interact. energy: 1.169 local terms energy: -657.173591 where: bonds (distance) C4'-P energy: -128.002 bonds (distance) P-C4' energy: -115.349 flat angles C4'-P-C4' energy: -130.551 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -193.954 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: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1907.352664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.352664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.782200 (E_RNA) where: Base-Base interactions energy: -1343.989 where: short stacking energy: -554.976 Base-Backbone interact. energy: -3.583 local terms energy: -566.210209 where: bonds (distance) C4'-P energy: -110.280 bonds (distance) P-C4' energy: -88.773 flat angles C4'-P-C4' energy: -130.231 flat angles P-C4'-P energy: -71.445 tors. eta vs tors. theta energy: -165.481 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: 8, replica: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1863.870416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.870416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.667646 (E_RNA) where: Base-Base interactions energy: -1297.344 where: short stacking energy: -547.726 Base-Backbone interact. energy: 0.958 local terms energy: -578.282508 where: bonds (distance) C4'-P energy: -102.349 bonds (distance) P-C4' energy: -111.953 flat angles C4'-P-C4' energy: -121.365 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -176.345 Dist. restrs. and SS energy: 10.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1730.653924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.653924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.705283 (E_RNA) where: Base-Base interactions energy: -1174.898 where: short stacking energy: -516.627 Base-Backbone interact. energy: 5.064 local terms energy: -569.871263 where: bonds (distance) C4'-P energy: -93.246 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -129.257 flat angles P-C4'-P energy: -71.943 tors. eta vs tors. theta energy: -151.657 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1663.140704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.140704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.381027 (E_RNA) where: Base-Base interactions energy: -1169.048 where: short stacking energy: -475.120 Base-Backbone interact. energy: 0.837 local terms energy: -515.169457 where: bonds (distance) C4'-P energy: -104.251 bonds (distance) P-C4' energy: -104.015 flat angles C4'-P-C4' energy: -111.410 flat angles P-C4'-P energy: -60.421 tors. eta vs tors. theta energy: -135.073 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2384.900860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.900860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.004418 (E_RNA) where: Base-Base interactions energy: -1672.093 where: short stacking energy: -733.737 Base-Backbone interact. energy: -0.579 local terms energy: -720.331770 where: bonds (distance) C4'-P energy: -140.658 bonds (distance) P-C4' energy: -123.972 flat angles C4'-P-C4' energy: -147.196 flat angles P-C4'-P energy: -85.558 tors. eta vs tors. theta energy: -222.948 Dist. restrs. and SS energy: 8.104 (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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2282.123534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.123534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.185446 (E_RNA) where: Base-Base interactions energy: -1598.099 where: short stacking energy: -708.232 Base-Backbone interact. energy: -2.278 local terms energy: -684.808582 where: bonds (distance) C4'-P energy: -132.530 bonds (distance) P-C4' energy: -127.518 flat angles C4'-P-C4' energy: -144.844 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -206.758 Dist. restrs. and SS energy: 3.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2273.102550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.102550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.583568 (E_RNA) where: Base-Base interactions energy: -1598.805 where: short stacking energy: -698.628 Base-Backbone interact. energy: -2.834 local terms energy: -678.944522 where: bonds (distance) C4'-P energy: -109.698 bonds (distance) P-C4' energy: -121.507 flat angles C4'-P-C4' energy: -144.876 flat angles P-C4'-P energy: -103.607 tors. eta vs tors. theta energy: -199.256 Dist. restrs. and SS energy: 7.481 (S_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: 366 Temperature: 1.050000 Total energy: -2139.809643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.809643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.379613 (E_RNA) where: Base-Base interactions energy: -1511.201 where: short stacking energy: -653.457 Base-Backbone interact. energy: -3.116 local terms energy: -636.062016 where: bonds (distance) C4'-P energy: -110.769 bonds (distance) P-C4' energy: -108.780 flat angles C4'-P-C4' energy: -141.025 flat angles P-C4'-P energy: -91.404 tors. eta vs tors. theta energy: -184.084 Dist. restrs. and SS energy: 10.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2060.734346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.734346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.055664 (E_RNA) where: Base-Base interactions energy: -1431.916 where: short stacking energy: -604.404 Base-Backbone interact. energy: 0.795 local terms energy: -635.934775 where: bonds (distance) C4'-P energy: -119.445 bonds (distance) P-C4' energy: -103.152 flat angles C4'-P-C4' energy: -148.963 flat angles P-C4'-P energy: -88.019 tors. eta vs tors. theta energy: -176.356 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1999.022978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.022978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.347623 (E_RNA) where: Base-Base interactions energy: -1357.393 where: short stacking energy: -560.401 Base-Backbone interact. energy: -0.780 local terms energy: -644.175261 where: bonds (distance) C4'-P energy: -129.736 bonds (distance) P-C4' energy: -119.140 flat angles C4'-P-C4' energy: -133.051 flat angles P-C4'-P energy: -92.633 tors. eta vs tors. theta energy: -169.615 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1898.462079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.462079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.673566 (E_RNA) where: Base-Base interactions energy: -1303.040 where: short stacking energy: -549.576 Base-Backbone interact. energy: -0.714 local terms energy: -602.919354 where: bonds (distance) C4'-P energy: -118.425 bonds (distance) P-C4' energy: -111.329 flat angles C4'-P-C4' energy: -137.270 flat angles P-C4'-P energy: -65.392 tors. eta vs tors. theta energy: -170.503 Dist. restrs. and SS energy: 8.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1855.299591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.299591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.012046 (E_RNA) where: Base-Base interactions energy: -1303.914 where: short stacking energy: -543.502 Base-Backbone interact. energy: 0.357 local terms energy: -562.454825 where: bonds (distance) C4'-P energy: -108.683 bonds (distance) P-C4' energy: -113.058 flat angles C4'-P-C4' energy: -111.958 flat angles P-C4'-P energy: -74.062 tors. eta vs tors. theta energy: -154.694 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: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1713.608425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.608425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.563803 (E_RNA) where: Base-Base interactions energy: -1247.825 where: short stacking energy: -505.620 Base-Backbone interact. energy: -1.036 local terms energy: -482.702166 where: bonds (distance) C4'-P energy: -72.890 bonds (distance) P-C4' energy: -94.792 flat angles C4'-P-C4' energy: -95.490 flat angles P-C4'-P energy: -68.783 tors. eta vs tors. theta energy: -150.747 Dist. restrs. and SS energy: 17.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1684.256565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.256565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.139482 (E_RNA) where: Base-Base interactions energy: -1208.578 where: short stacking energy: -479.535 Base-Backbone interact. energy: 4.162 local terms energy: -500.723010 where: bonds (distance) C4'-P energy: -89.421 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -123.842 flat angles P-C4'-P energy: -61.626 tors. eta vs tors. theta energy: -132.345 Dist. restrs. and SS energy: 20.883 (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: 367 Temperature: 0.900000 Total energy: -2409.825331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.825331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.747264 (E_RNA) where: Base-Base interactions energy: -1657.089 where: short stacking energy: -731.875 Base-Backbone interact. energy: -0.491 local terms energy: -756.167592 where: bonds (distance) C4'-P energy: -121.113 bonds (distance) P-C4' energy: -134.535 flat angles C4'-P-C4' energy: -162.931 flat angles P-C4'-P energy: -112.594 tors. eta vs tors. theta energy: -224.995 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2290.386285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.386285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.936510 (E_RNA) where: Base-Base interactions energy: -1601.300 where: short stacking energy: -717.568 Base-Backbone interact. energy: 1.439 local terms energy: -695.075485 where: bonds (distance) C4'-P energy: -110.626 bonds (distance) P-C4' energy: -121.432 flat angles C4'-P-C4' energy: -142.260 flat angles P-C4'-P energy: -104.233 tors. eta vs tors. theta energy: -216.524 Dist. restrs. and SS energy: 4.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2232.204469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.204469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.577065 (E_RNA) where: Base-Base interactions energy: -1544.583 where: short stacking energy: -664.341 Base-Backbone interact. energy: -2.777 local terms energy: -692.217736 where: bonds (distance) C4'-P energy: -124.786 bonds (distance) P-C4' energy: -116.918 flat angles C4'-P-C4' energy: -147.187 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -211.442 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2152.207053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.207053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.603736 (E_RNA) where: Base-Base interactions energy: -1495.974 where: short stacking energy: -654.554 Base-Backbone interact. energy: -0.980 local terms energy: -661.649525 where: bonds (distance) C4'-P energy: -119.145 bonds (distance) P-C4' energy: -115.525 flat angles C4'-P-C4' energy: -138.878 flat angles P-C4'-P energy: -93.864 tors. eta vs tors. theta energy: -194.238 Dist. restrs. and SS energy: 6.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2093.974597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.974597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.084778 (E_RNA) where: Base-Base interactions energy: -1457.718 where: short stacking energy: -604.892 Base-Backbone interact. energy: 0.980 local terms energy: -645.346591 where: bonds (distance) C4'-P energy: -129.033 bonds (distance) P-C4' energy: -115.326 flat angles C4'-P-C4' energy: -130.275 flat angles P-C4'-P energy: -88.856 tors. eta vs tors. theta energy: -181.856 Dist. restrs. and SS energy: 8.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2044.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.357637 (E_RNA) where: Base-Base interactions energy: -1433.097 where: short stacking energy: -627.033 Base-Backbone interact. energy: -0.903 local terms energy: -620.357312 where: bonds (distance) C4'-P energy: -91.264 bonds (distance) P-C4' energy: -105.400 flat angles C4'-P-C4' energy: -140.771 flat angles P-C4'-P energy: -90.490 tors. eta vs tors. theta energy: -192.432 Dist. restrs. and SS energy: 10.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1885.014869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.014869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.780258 (E_RNA) where: Base-Base interactions energy: -1323.111 where: short stacking energy: -556.955 Base-Backbone interact. energy: -3.248 local terms energy: -572.421595 where: bonds (distance) C4'-P energy: -101.760 bonds (distance) P-C4' energy: -121.139 flat angles C4'-P-C4' energy: -124.498 flat angles P-C4'-P energy: -65.424 tors. eta vs tors. theta energy: -159.600 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1842.345891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.345891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.943118 (E_RNA) where: Base-Base interactions energy: -1319.359 where: short stacking energy: -550.025 Base-Backbone interact. energy: 2.587 local terms energy: -539.171679 where: bonds (distance) C4'-P energy: -97.517 bonds (distance) P-C4' energy: -94.241 flat angles C4'-P-C4' energy: -116.751 flat angles P-C4'-P energy: -72.015 tors. eta vs tors. theta energy: -158.648 Dist. restrs. and SS energy: 13.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1699.840553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.840553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.319687 (E_RNA) where: Base-Base interactions energy: -1206.629 where: short stacking energy: -498.158 Base-Backbone interact. energy: -1.125 local terms energy: -508.565338 where: bonds (distance) C4'-P energy: -96.216 bonds (distance) P-C4' energy: -99.595 flat angles C4'-P-C4' energy: -113.995 flat angles P-C4'-P energy: -62.555 tors. eta vs tors. theta energy: -136.204 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1670.144740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.144740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.325951 (E_RNA) where: Base-Base interactions energy: -1154.414 where: short stacking energy: -497.679 Base-Backbone interact. energy: -2.146 local terms energy: -525.765952 where: bonds (distance) C4'-P energy: -100.383 bonds (distance) P-C4' energy: -90.919 flat angles C4'-P-C4' energy: -114.601 flat angles P-C4'-P energy: -74.876 tors. eta vs tors. theta energy: -144.987 Dist. restrs. and SS energy: 12.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2395.764389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.764389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.080622 (E_RNA) where: Base-Base interactions energy: -1683.215 where: short stacking energy: -717.110 Base-Backbone interact. energy: -0.350 local terms energy: -716.514978 where: bonds (distance) C4'-P energy: -119.734 bonds (distance) P-C4' energy: -130.915 flat angles C4'-P-C4' energy: -153.578 flat angles P-C4'-P energy: -93.730 tors. eta vs tors. theta energy: -218.559 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: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2325.658319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.658319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.277059 (E_RNA) where: Base-Base interactions energy: -1607.327 where: short stacking energy: -720.609 Base-Backbone interact. energy: -0.412 local terms energy: -724.537738 where: bonds (distance) C4'-P energy: -136.188 bonds (distance) P-C4' energy: -123.615 flat angles C4'-P-C4' energy: -146.672 flat angles P-C4'-P energy: -105.634 tors. eta vs tors. theta energy: -212.428 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2243.135739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.135739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.837113 (E_RNA) where: Base-Base interactions energy: -1569.901 where: short stacking energy: -682.247 Base-Backbone interact. energy: -1.919 local terms energy: -679.017354 where: bonds (distance) C4'-P energy: -126.414 bonds (distance) P-C4' energy: -113.840 flat angles C4'-P-C4' energy: -146.434 flat angles P-C4'-P energy: -85.784 tors. eta vs tors. theta energy: -206.545 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2171.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.577788 (E_RNA) where: Base-Base interactions energy: -1494.111 where: short stacking energy: -659.002 Base-Backbone interact. energy: -0.393 local terms energy: -684.074419 where: bonds (distance) C4'-P energy: -112.002 bonds (distance) P-C4' energy: -115.211 flat angles C4'-P-C4' energy: -146.088 flat angles P-C4'-P energy: -110.941 tors. eta vs tors. theta energy: -199.833 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2073.283125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.283125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.529351 (E_RNA) where: Base-Base interactions energy: -1468.258 where: short stacking energy: -632.499 Base-Backbone interact. energy: -1.994 local terms energy: -617.276608 where: bonds (distance) C4'-P energy: -87.147 bonds (distance) P-C4' energy: -118.926 flat angles C4'-P-C4' energy: -142.029 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -186.623 Dist. restrs. and SS energy: 14.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1992.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.041742 (E_RNA) where: Base-Base interactions energy: -1385.225 where: short stacking energy: -581.700 Base-Backbone interact. energy: 3.527 local terms energy: -618.343882 where: bonds (distance) C4'-P energy: -105.990 bonds (distance) P-C4' energy: -121.745 flat angles C4'-P-C4' energy: -132.937 flat angles P-C4'-P energy: -91.613 tors. eta vs tors. theta energy: -166.060 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1898.169449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.169449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.430397 (E_RNA) where: Base-Base interactions energy: -1368.996 where: short stacking energy: -574.526 Base-Backbone interact. energy: 1.178 local terms energy: -540.612898 where: bonds (distance) C4'-P energy: -109.875 bonds (distance) P-C4' energy: -87.708 flat angles C4'-P-C4' energy: -116.234 flat angles P-C4'-P energy: -63.985 tors. eta vs tors. theta energy: -162.812 Dist. restrs. and SS energy: 10.261 (S_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: -1878.308414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.308414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.733560 (E_RNA) where: Base-Base interactions energy: -1343.783 where: short stacking energy: -585.754 Base-Backbone interact. energy: 3.894 local terms energy: -548.845032 where: bonds (distance) C4'-P energy: -90.777 bonds (distance) P-C4' energy: -102.203 flat angles C4'-P-C4' energy: -107.985 flat angles P-C4'-P energy: -84.954 tors. eta vs tors. theta energy: -162.927 Dist. restrs. and SS energy: 10.425 (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: 368 Temperature: 1.300000 Total energy: -1711.589044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.589044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.313180 (E_RNA) where: Base-Base interactions energy: -1179.284 where: short stacking energy: -503.303 Base-Backbone interact. energy: -0.399 local terms energy: -541.630351 where: bonds (distance) C4'-P energy: -102.529 bonds (distance) P-C4' energy: -114.664 flat angles C4'-P-C4' energy: -120.875 flat angles P-C4'-P energy: -61.287 tors. eta vs tors. theta energy: -142.275 Dist. restrs. and SS energy: 9.724 (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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1652.097791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.097791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.611843 (E_RNA) where: Base-Base interactions energy: -1147.208 where: short stacking energy: -481.126 Base-Backbone interact. energy: 0.955 local terms energy: -520.358219 where: bonds (distance) C4'-P energy: -99.753 bonds (distance) P-C4' energy: -107.950 flat angles C4'-P-C4' energy: -113.058 flat angles P-C4'-P energy: -70.708 tors. eta vs tors. theta energy: -128.890 Dist. restrs. and SS energy: 14.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2400.921645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.921645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.667357 (E_RNA) where: Base-Base interactions energy: -1683.894 where: short stacking energy: -718.983 Base-Backbone interact. energy: 1.025 local terms energy: -723.798180 where: bonds (distance) C4'-P energy: -120.516 bonds (distance) P-C4' energy: -123.841 flat angles C4'-P-C4' energy: -150.215 flat angles P-C4'-P energy: -97.869 tors. eta vs tors. theta energy: -231.358 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2299.379277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.379277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.240289 (E_RNA) where: Base-Base interactions energy: -1606.309 where: short stacking energy: -711.697 Base-Backbone interact. energy: -3.641 local terms energy: -695.290598 where: bonds (distance) C4'-P energy: -113.447 bonds (distance) P-C4' energy: -114.081 flat angles C4'-P-C4' energy: -150.730 flat angles P-C4'-P energy: -102.204 tors. eta vs tors. theta energy: -214.829 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: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2241.193378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.264223 (E_RNA) where: Base-Base interactions energy: -1541.586 where: short stacking energy: -702.655 Base-Backbone interact. energy: -2.810 local terms energy: -706.868349 where: bonds (distance) C4'-P energy: -120.905 bonds (distance) P-C4' energy: -128.474 flat angles C4'-P-C4' energy: -144.377 flat angles P-C4'-P energy: -94.076 tors. eta vs tors. theta energy: -219.037 Dist. restrs. and SS energy: 10.071 (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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2160.276233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.276233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.990588 (E_RNA) where: Base-Base interactions energy: -1498.412 where: short stacking energy: -658.683 Base-Backbone interact. energy: 1.556 local terms energy: -680.134429 where: bonds (distance) C4'-P energy: -110.670 bonds (distance) P-C4' energy: -127.176 flat angles C4'-P-C4' energy: -148.659 flat angles P-C4'-P energy: -98.756 tors. eta vs tors. theta energy: -194.874 Dist. restrs. and SS energy: 16.714 (S_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: 369 Temperature: 1.100000 Total energy: -2102.916355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.916355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.132879 (E_RNA) where: Base-Base interactions energy: -1464.472 where: short stacking energy: -637.339 Base-Backbone interact. energy: 0.917 local terms energy: -644.577140 where: bonds (distance) C4'-P energy: -120.219 bonds (distance) P-C4' energy: -104.480 flat angles C4'-P-C4' energy: -145.683 flat angles P-C4'-P energy: -83.785 tors. eta vs tors. theta energy: -190.410 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2025.882993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.882993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.852254 (E_RNA) where: Base-Base interactions energy: -1411.905 where: short stacking energy: -580.826 Base-Backbone interact. energy: -3.438 local terms energy: -617.510083 where: bonds (distance) C4'-P energy: -108.587 bonds (distance) P-C4' energy: -106.314 flat angles C4'-P-C4' energy: -140.740 flat angles P-C4'-P energy: -77.994 tors. eta vs tors. theta energy: -183.875 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1932.569757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.569757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.211835 (E_RNA) where: Base-Base interactions energy: -1353.909 where: short stacking energy: -580.906 Base-Backbone interact. energy: -0.734 local terms energy: -584.568940 where: bonds (distance) C4'-P energy: -113.280 bonds (distance) P-C4' energy: -109.398 flat angles C4'-P-C4' energy: -123.015 flat angles P-C4'-P energy: -76.634 tors. eta vs tors. theta energy: -162.242 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1874.960450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.960450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.408038 (E_RNA) where: Base-Base interactions energy: -1312.340 where: short stacking energy: -558.757 Base-Backbone interact. energy: -1.410 local terms energy: -569.657137 where: bonds (distance) C4'-P energy: -95.739 bonds (distance) P-C4' energy: -125.938 flat angles C4'-P-C4' energy: -128.508 flat angles P-C4'-P energy: -74.295 tors. eta vs tors. theta energy: -145.177 Dist. restrs. and SS energy: 8.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1735.142547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.142547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.536373 (E_RNA) where: Base-Base interactions energy: -1223.994 where: short stacking energy: -492.518 Base-Backbone interact. energy: -2.202 local terms energy: -517.340693 where: bonds (distance) C4'-P energy: -90.816 bonds (distance) P-C4' energy: -96.788 flat angles C4'-P-C4' energy: -116.924 flat angles P-C4'-P energy: -71.759 tors. eta vs tors. theta energy: -141.055 Dist. restrs. and SS energy: 8.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1685.403747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.403747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.064817 (E_RNA) where: Base-Base interactions energy: -1204.463 where: short stacking energy: -485.056 Base-Backbone interact. energy: 3.978 local terms energy: -494.579888 where: bonds (distance) C4'-P energy: -71.148 bonds (distance) P-C4' energy: -106.856 flat angles C4'-P-C4' energy: -110.326 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -125.023 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2340.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.998382 (E_RNA) where: Base-Base interactions energy: -1623.871 where: short stacking energy: -717.529 Base-Backbone interact. energy: 0.608 local terms energy: -724.735203 where: bonds (distance) C4'-P energy: -122.002 bonds (distance) P-C4' energy: -139.571 flat angles C4'-P-C4' energy: -150.033 flat angles P-C4'-P energy: -94.029 tors. eta vs tors. theta energy: -219.099 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2354.181963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.181963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.440699 (E_RNA) where: Base-Base interactions energy: -1656.619 where: short stacking energy: -716.741 Base-Backbone interact. energy: 0.186 local terms energy: -708.007585 where: bonds (distance) C4'-P energy: -125.602 bonds (distance) P-C4' energy: -120.110 flat angles C4'-P-C4' energy: -153.043 flat angles P-C4'-P energy: -96.144 tors. eta vs tors. theta energy: -213.108 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2237.560011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.560011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.070635 (E_RNA) where: Base-Base interactions energy: -1556.104 where: short stacking energy: -670.109 Base-Backbone interact. energy: 5.760 local terms energy: -692.726439 where: bonds (distance) C4'-P energy: -123.892 bonds (distance) P-C4' energy: -131.121 flat angles C4'-P-C4' energy: -143.101 flat angles P-C4'-P energy: -95.386 tors. eta vs tors. theta energy: -199.225 Dist. restrs. and SS energy: 5.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2137.569196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.569196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.627310 (E_RNA) where: Base-Base interactions energy: -1467.074 where: short stacking energy: -649.906 Base-Backbone interact. energy: -1.491 local terms energy: -675.061534 where: bonds (distance) C4'-P energy: -115.100 bonds (distance) P-C4' energy: -118.728 flat angles C4'-P-C4' energy: -148.708 flat angles P-C4'-P energy: -90.113 tors. eta vs tors. theta energy: -202.413 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2101.674576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.089994 (E_RNA) where: Base-Base interactions energy: -1453.686 where: short stacking energy: -636.274 Base-Backbone interact. energy: 0.830 local terms energy: -655.234416 where: bonds (distance) C4'-P energy: -104.661 bonds (distance) P-C4' energy: -118.128 flat angles C4'-P-C4' energy: -143.948 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -199.700 Dist. restrs. and SS energy: 6.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2068.695073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.695073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.493043 (E_RNA) where: Base-Base interactions energy: -1429.377 where: short stacking energy: -611.453 Base-Backbone interact. energy: 3.283 local terms energy: -650.398833 where: bonds (distance) C4'-P energy: -121.818 bonds (distance) P-C4' energy: -117.537 flat angles C4'-P-C4' energy: -132.629 flat angles P-C4'-P energy: -98.469 tors. eta vs tors. theta energy: -179.946 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1883.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.123241 (E_RNA) where: Base-Base interactions energy: -1305.620 where: short stacking energy: -549.954 Base-Backbone interact. energy: -2.689 local terms energy: -582.814743 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -119.814 flat angles C4'-P-C4' energy: -123.669 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -168.143 Dist. restrs. and SS energy: 7.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1909.916321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.916321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.836836 (E_RNA) where: Base-Base interactions energy: -1339.589 where: short stacking energy: -548.480 Base-Backbone interact. energy: -1.415 local terms energy: -576.832172 where: bonds (distance) C4'-P energy: -99.408 bonds (distance) P-C4' energy: -95.607 flat angles C4'-P-C4' energy: -123.546 flat angles P-C4'-P energy: -84.161 tors. eta vs tors. theta energy: -174.110 Dist. restrs. and SS energy: 7.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1732.377812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.377812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.536330 (E_RNA) where: Base-Base interactions energy: -1188.018 where: short stacking energy: -503.869 Base-Backbone interact. energy: 0.816 local terms energy: -556.334702 where: bonds (distance) C4'-P energy: -89.664 bonds (distance) P-C4' energy: -120.173 flat angles C4'-P-C4' energy: -122.044 flat angles P-C4'-P energy: -82.400 tors. eta vs tors. theta energy: -142.054 Dist. restrs. and SS energy: 11.159 (S_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: 370 Temperature: 1.350000 Total energy: -1695.418404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.418404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.227751 (E_RNA) where: Base-Base interactions energy: -1161.229 where: short stacking energy: -478.374 Base-Backbone interact. energy: -0.007 local terms energy: -545.991990 where: bonds (distance) C4'-P energy: -109.620 bonds (distance) P-C4' energy: -102.269 flat angles C4'-P-C4' energy: -119.564 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -138.198 Dist. restrs. and SS energy: 11.809 (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: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2340.264542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.264542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.958398 (E_RNA) where: Base-Base interactions energy: -1635.030 where: short stacking energy: -717.968 Base-Backbone interact. energy: -0.698 local terms energy: -709.230856 where: bonds (distance) C4'-P energy: -127.755 bonds (distance) P-C4' energy: -124.860 flat angles C4'-P-C4' energy: -151.485 flat angles P-C4'-P energy: -90.292 tors. eta vs tors. theta energy: -214.839 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2326.408927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.408927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.934996 (E_RNA) where: Base-Base interactions energy: -1603.090 where: short stacking energy: -694.534 Base-Backbone interact. energy: -2.586 local terms energy: -726.258977 where: bonds (distance) C4'-P energy: -126.104 bonds (distance) P-C4' energy: -128.621 flat angles C4'-P-C4' energy: -152.798 flat angles P-C4'-P energy: -102.461 tors. eta vs tors. theta energy: -216.276 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2234.184703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.184703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.256232 (E_RNA) where: Base-Base interactions energy: -1586.093 where: short stacking energy: -688.719 Base-Backbone interact. energy: 0.146 local terms energy: -657.309865 where: bonds (distance) C4'-P energy: -111.109 bonds (distance) P-C4' energy: -114.835 flat angles C4'-P-C4' energy: -134.172 flat angles P-C4'-P energy: -86.295 tors. eta vs tors. theta energy: -210.899 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2165.366838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.366838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.615401 (E_RNA) where: Base-Base interactions energy: -1502.897 where: short stacking energy: -667.577 Base-Backbone interact. energy: -2.604 local terms energy: -665.114754 where: bonds (distance) C4'-P energy: -116.905 bonds (distance) P-C4' energy: -125.488 flat angles C4'-P-C4' energy: -133.823 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -200.407 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2099.061130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.061130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.355087 (E_RNA) where: Base-Base interactions energy: -1447.804 where: short stacking energy: -621.559 Base-Backbone interact. energy: -0.992 local terms energy: -654.558782 where: bonds (distance) C4'-P energy: -110.975 bonds (distance) P-C4' energy: -111.294 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -101.014 tors. eta vs tors. theta energy: -196.866 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: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2063.001478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.001478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.604697 (E_RNA) where: Base-Base interactions energy: -1436.002 where: short stacking energy: -614.680 Base-Backbone interact. energy: 3.011 local terms energy: -638.613782 where: bonds (distance) C4'-P energy: -109.558 bonds (distance) P-C4' energy: -121.970 flat angles C4'-P-C4' energy: -134.110 flat angles P-C4'-P energy: -93.567 tors. eta vs tors. theta energy: -179.409 Dist. restrs. and SS energy: 8.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1888.208355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.208355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.594421 (E_RNA) where: Base-Base interactions energy: -1322.949 where: short stacking energy: -552.840 Base-Backbone interact. energy: -1.944 local terms energy: -573.701387 where: bonds (distance) C4'-P energy: -110.230 bonds (distance) P-C4' energy: -106.684 flat angles C4'-P-C4' energy: -104.855 flat angles P-C4'-P energy: -82.169 tors. eta vs tors. theta energy: -169.763 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1887.200893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.200893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.589197 (E_RNA) where: Base-Base interactions energy: -1342.558 where: short stacking energy: -559.837 Base-Backbone interact. energy: 2.002 local terms energy: -553.033299 where: bonds (distance) C4'-P energy: -109.810 bonds (distance) P-C4' energy: -80.662 flat angles C4'-P-C4' energy: -118.998 flat angles P-C4'-P energy: -74.192 tors. eta vs tors. theta energy: -169.371 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1731.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.604676 (E_RNA) where: Base-Base interactions energy: -1229.069 where: short stacking energy: -497.359 Base-Backbone interact. energy: 3.899 local terms energy: -520.434449 where: bonds (distance) C4'-P energy: -95.047 bonds (distance) P-C4' energy: -98.462 flat angles C4'-P-C4' energy: -116.343 flat angles P-C4'-P energy: -67.381 tors. eta vs tors. theta energy: -143.201 Dist. restrs. and SS energy: 13.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1715.926688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.926688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.088728 (E_RNA) where: Base-Base interactions energy: -1158.945 where: short stacking energy: -484.830 Base-Backbone interact. energy: -2.054 local terms energy: -561.090013 where: bonds (distance) C4'-P energy: -111.069 bonds (distance) P-C4' energy: -113.282 flat angles C4'-P-C4' energy: -111.807 flat angles P-C4'-P energy: -86.111 tors. eta vs tors. theta energy: -138.821 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2357.964713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.964713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.826530 (E_RNA) where: Base-Base interactions energy: -1622.550 where: short stacking energy: -711.194 Base-Backbone interact. energy: -2.339 local terms energy: -737.937214 where: bonds (distance) C4'-P energy: -139.427 bonds (distance) P-C4' energy: -125.570 flat angles C4'-P-C4' energy: -148.459 flat angles P-C4'-P energy: -105.599 tors. eta vs tors. theta energy: -218.882 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2334.684790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.684790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.359544 (E_RNA) where: Base-Base interactions energy: -1608.717 where: short stacking energy: -692.998 Base-Backbone interact. energy: -2.630 local terms energy: -729.012310 where: bonds (distance) C4'-P energy: -122.410 bonds (distance) P-C4' energy: -119.368 flat angles C4'-P-C4' energy: -165.983 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -220.636 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2260.879948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.879948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.643513 (E_RNA) where: Base-Base interactions energy: -1569.947 where: short stacking energy: -691.446 Base-Backbone interact. energy: -2.207 local terms energy: -701.489869 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -131.542 flat angles C4'-P-C4' energy: -138.897 flat angles P-C4'-P energy: -102.102 tors. eta vs tors. theta energy: -204.849 Dist. restrs. and SS energy: 12.764 (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: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2187.626895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.626895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.436533 (E_RNA) where: Base-Base interactions energy: -1533.141 where: short stacking energy: -684.822 Base-Backbone interact. energy: -0.146 local terms energy: -660.149096 where: bonds (distance) C4'-P energy: -114.053 bonds (distance) P-C4' energy: -109.924 flat angles C4'-P-C4' energy: -142.271 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -208.081 Dist. restrs. and SS energy: 5.810 (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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2089.466855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.466855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.257505 (E_RNA) where: Base-Base interactions energy: -1470.734 where: short stacking energy: -650.330 Base-Backbone interact. energy: -2.995 local terms energy: -629.528472 where: bonds (distance) C4'-P energy: -97.426 bonds (distance) P-C4' energy: -104.882 flat angles C4'-P-C4' energy: -143.046 flat angles P-C4'-P energy: -87.694 tors. eta vs tors. theta energy: -196.481 Dist. restrs. and SS energy: 13.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2010.799632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.799632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.274403 (E_RNA) where: Base-Base interactions energy: -1421.636 where: short stacking energy: -621.908 Base-Backbone interact. energy: -0.944 local terms energy: -595.694392 where: bonds (distance) C4'-P energy: -95.528 bonds (distance) P-C4' energy: -119.695 flat angles C4'-P-C4' energy: -132.017 flat angles P-C4'-P energy: -70.154 tors. eta vs tors. theta energy: -178.300 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: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1911.937251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.937251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.027781 (E_RNA) where: Base-Base interactions energy: -1330.099 where: short stacking energy: -574.385 Base-Backbone interact. energy: 1.961 local terms energy: -587.889836 where: bonds (distance) C4'-P energy: -116.508 bonds (distance) P-C4' energy: -117.718 flat angles C4'-P-C4' energy: -129.663 flat angles P-C4'-P energy: -61.630 tors. eta vs tors. theta energy: -162.371 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1827.343439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.343439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.256484 (E_RNA) where: Base-Base interactions energy: -1276.988 where: short stacking energy: -540.089 Base-Backbone interact. energy: -0.483 local terms energy: -564.785627 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -112.468 flat angles C4'-P-C4' energy: -132.329 flat angles P-C4'-P energy: -76.523 tors. eta vs tors. theta energy: -136.373 Dist. restrs. and SS energy: 14.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1733.820355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.820355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.149309 (E_RNA) where: Base-Base interactions energy: -1235.518 where: short stacking energy: -529.389 Base-Backbone interact. energy: -2.418 local terms energy: -508.213882 where: bonds (distance) C4'-P energy: -87.721 bonds (distance) P-C4' energy: -82.443 flat angles C4'-P-C4' energy: -119.281 flat angles P-C4'-P energy: -65.944 tors. eta vs tors. theta energy: -152.825 Dist. restrs. and SS energy: 12.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1606.295032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.295032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.522965 (E_RNA) where: Base-Base interactions energy: -1111.169 where: short stacking energy: -463.434 Base-Backbone interact. energy: -0.846 local terms energy: -512.508324 where: bonds (distance) C4'-P energy: -92.180 bonds (distance) P-C4' energy: -96.160 flat angles C4'-P-C4' energy: -127.713 flat angles P-C4'-P energy: -65.671 tors. eta vs tors. theta energy: -130.785 Dist. restrs. and SS energy: 18.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2357.529596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.529596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.286472 (E_RNA) where: Base-Base interactions energy: -1645.191 where: short stacking energy: -731.160 Base-Backbone interact. energy: -2.164 local terms energy: -713.931539 where: bonds (distance) C4'-P energy: -135.890 bonds (distance) P-C4' energy: -134.922 flat angles C4'-P-C4' energy: -133.810 flat angles P-C4'-P energy: -91.868 tors. eta vs tors. theta energy: -217.441 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2353.162073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.162073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.797760 (E_RNA) where: Base-Base interactions energy: -1657.989 where: short stacking energy: -728.454 Base-Backbone interact. energy: -1.443 local terms energy: -699.365241 where: bonds (distance) C4'-P energy: -121.123 bonds (distance) P-C4' energy: -116.054 flat angles C4'-P-C4' energy: -147.912 flat angles P-C4'-P energy: -101.495 tors. eta vs tors. theta energy: -212.781 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: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2262.279634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.279634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.257023 (E_RNA) where: Base-Base interactions energy: -1593.311 where: short stacking energy: -708.989 Base-Backbone interact. energy: 1.286 local terms energy: -676.231977 where: bonds (distance) C4'-P energy: -119.477 bonds (distance) P-C4' energy: -111.870 flat angles C4'-P-C4' energy: -143.283 flat angles P-C4'-P energy: -93.373 tors. eta vs tors. theta energy: -208.229 Dist. restrs. and SS energy: 5.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2177.977009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.977009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.736391 (E_RNA) where: Base-Base interactions energy: -1499.032 where: short stacking energy: -673.657 Base-Backbone interact. energy: -0.091 local terms energy: -685.613288 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -126.800 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -212.795 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2103.757386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.757386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.020030 (E_RNA) where: Base-Base interactions energy: -1507.809 where: short stacking energy: -642.838 Base-Backbone interact. energy: 5.651 local terms energy: -613.861312 where: bonds (distance) C4'-P energy: -111.220 bonds (distance) P-C4' energy: -96.212 flat angles C4'-P-C4' energy: -141.596 flat angles P-C4'-P energy: -76.785 tors. eta vs tors. theta energy: -188.049 Dist. restrs. and SS energy: 12.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2039.065957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.065957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.087518 (E_RNA) where: Base-Base interactions energy: -1440.930 where: short stacking energy: -608.381 Base-Backbone interact. energy: 2.728 local terms energy: -605.884862 where: bonds (distance) C4'-P energy: -106.078 bonds (distance) P-C4' energy: -94.018 flat angles C4'-P-C4' energy: -120.826 flat angles P-C4'-P energy: -97.526 tors. eta vs tors. theta energy: -187.437 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: 373 Temperature: 1.200000 Total energy: -1920.208650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.208650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.476095 (E_RNA) where: Base-Base interactions energy: -1358.840 where: short stacking energy: -583.133 Base-Backbone interact. energy: -2.635 local terms energy: -566.001667 where: bonds (distance) C4'-P energy: -84.614 bonds (distance) P-C4' energy: -111.241 flat angles C4'-P-C4' energy: -129.051 flat angles P-C4'-P energy: -78.364 tors. eta vs tors. theta energy: -162.732 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1842.616533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.616533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.648015 (E_RNA) where: Base-Base interactions energy: -1273.145 where: short stacking energy: -525.612 Base-Backbone interact. energy: -1.207 local terms energy: -579.296162 where: bonds (distance) C4'-P energy: -114.865 bonds (distance) P-C4' energy: -106.027 flat angles C4'-P-C4' energy: -118.627 flat angles P-C4'-P energy: -81.684 tors. eta vs tors. theta energy: -158.094 Dist. restrs. and SS energy: 11.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1761.853028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.853028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.491065 (E_RNA) where: Base-Base interactions energy: -1217.381 where: short stacking energy: -523.461 Base-Backbone interact. energy: -2.328 local terms energy: -554.781835 where: bonds (distance) C4'-P energy: -100.731 bonds (distance) P-C4' energy: -97.731 flat angles C4'-P-C4' energy: -125.153 flat angles P-C4'-P energy: -67.433 tors. eta vs tors. theta energy: -163.734 Dist. restrs. and SS energy: 12.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1587.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.797823 (E_RNA) where: Base-Base interactions energy: -1116.788 where: short stacking energy: -453.057 Base-Backbone interact. energy: -2.418 local terms energy: -485.591666 where: bonds (distance) C4'-P energy: -96.768 bonds (distance) P-C4' energy: -100.737 flat angles C4'-P-C4' energy: -101.807 flat angles P-C4'-P energy: -59.569 tors. eta vs tors. theta energy: -126.711 Dist. restrs. and SS energy: 17.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2384.686818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.686818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.313869 (E_RNA) where: Base-Base interactions energy: -1663.889 where: short stacking energy: -735.198 Base-Backbone interact. energy: -2.014 local terms energy: -727.411250 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -135.204 flat angles C4'-P-C4' energy: -154.234 flat angles P-C4'-P energy: -102.191 tors. eta vs tors. theta energy: -222.268 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2314.990026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.990026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.936478 (E_RNA) where: Base-Base interactions energy: -1622.256 where: short stacking energy: -695.481 Base-Backbone interact. energy: -2.139 local terms energy: -695.541303 where: bonds (distance) C4'-P energy: -126.328 bonds (distance) P-C4' energy: -117.658 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -95.179 tors. eta vs tors. theta energy: -212.816 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: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2223.462831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.462831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.939420 (E_RNA) where: Base-Base interactions energy: -1565.623 where: short stacking energy: -676.498 Base-Backbone interact. energy: 1.451 local terms energy: -664.766985 where: bonds (distance) C4'-P energy: -120.239 bonds (distance) P-C4' energy: -102.775 flat angles C4'-P-C4' energy: -143.630 flat angles P-C4'-P energy: -93.458 tors. eta vs tors. theta energy: -204.665 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: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2208.432051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.432051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.232331 (E_RNA) where: Base-Base interactions energy: -1552.062 where: short stacking energy: -694.839 Base-Backbone interact. energy: 0.989 local terms energy: -666.159851 where: bonds (distance) C4'-P energy: -117.573 bonds (distance) P-C4' energy: -103.388 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -87.704 tors. eta vs tors. theta energy: -209.513 Dist. restrs. and SS energy: 8.800 (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: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2092.796644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.796644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.685337 (E_RNA) where: Base-Base interactions energy: -1454.160 where: short stacking energy: -601.411 Base-Backbone interact. energy: -2.222 local terms energy: -647.302666 where: bonds (distance) C4'-P energy: -94.478 bonds (distance) P-C4' energy: -129.340 flat angles C4'-P-C4' energy: -135.989 flat angles P-C4'-P energy: -105.396 tors. eta vs tors. theta energy: -182.100 Dist. restrs. and SS energy: 10.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2055.364745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.364745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.983632 (E_RNA) where: Base-Base interactions energy: -1419.720 where: short stacking energy: -598.868 Base-Backbone interact. energy: -2.211 local terms energy: -637.052888 where: bonds (distance) C4'-P energy: -117.676 bonds (distance) P-C4' energy: -107.906 flat angles C4'-P-C4' energy: -143.997 flat angles P-C4'-P energy: -97.816 tors. eta vs tors. theta energy: -169.658 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1958.535963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.535963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.101589 (E_RNA) where: Base-Base interactions energy: -1369.619 where: short stacking energy: -566.772 Base-Backbone interact. energy: 1.979 local terms energy: -602.460960 where: bonds (distance) C4'-P energy: -107.633 bonds (distance) P-C4' energy: -93.781 flat angles C4'-P-C4' energy: -136.231 flat angles P-C4'-P energy: -94.106 tors. eta vs tors. theta energy: -170.711 Dist. restrs. and SS energy: 11.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1820.986872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.986872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.342676 (E_RNA) where: Base-Base interactions energy: -1273.703 where: short stacking energy: -514.628 Base-Backbone interact. energy: 2.118 local terms energy: -562.757645 where: bonds (distance) C4'-P energy: -106.915 bonds (distance) P-C4' energy: -111.919 flat angles C4'-P-C4' energy: -126.966 flat angles P-C4'-P energy: -73.233 tors. eta vs tors. theta energy: -143.725 Dist. restrs. and SS energy: 13.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1760.175965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.175965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.209219 (E_RNA) where: Base-Base interactions energy: -1223.459 where: short stacking energy: -514.772 Base-Backbone interact. energy: 0.522 local terms energy: -547.272266 where: bonds (distance) C4'-P energy: -105.001 bonds (distance) P-C4' energy: -104.293 flat angles C4'-P-C4' energy: -117.618 flat angles P-C4'-P energy: -77.817 tors. eta vs tors. theta energy: -142.544 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1620.685560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.685560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.815628 (E_RNA) where: Base-Base interactions energy: -1151.397 where: short stacking energy: -467.027 Base-Backbone interact. energy: -0.532 local terms energy: -479.887052 where: bonds (distance) C4'-P energy: -98.664 bonds (distance) P-C4' energy: -90.275 flat angles C4'-P-C4' energy: -101.580 flat angles P-C4'-P energy: -67.644 tors. eta vs tors. theta energy: -121.724 Dist. restrs. and SS energy: 11.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2403.724392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.724392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.226699 (E_RNA) where: Base-Base interactions energy: -1651.901 where: short stacking energy: -715.830 Base-Backbone interact. energy: -1.842 local terms energy: -757.483531 where: bonds (distance) C4'-P energy: -139.869 bonds (distance) P-C4' energy: -135.643 flat angles C4'-P-C4' energy: -156.463 flat angles P-C4'-P energy: -107.099 tors. eta vs tors. theta energy: -218.410 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2322.905649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.905649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.138135 (E_RNA) where: Base-Base interactions energy: -1621.605 where: short stacking energy: -730.203 Base-Backbone interact. energy: 1.227 local terms energy: -707.759683 where: bonds (distance) C4'-P energy: -123.417 bonds (distance) P-C4' energy: -112.903 flat angles C4'-P-C4' energy: -155.121 flat angles P-C4'-P energy: -98.037 tors. eta vs tors. theta energy: -218.281 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2232.278197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.278197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.905976 (E_RNA) where: Base-Base interactions energy: -1565.605 where: short stacking energy: -678.870 Base-Backbone interact. energy: 0.905 local terms energy: -673.206341 where: bonds (distance) C4'-P energy: -121.543 bonds (distance) P-C4' energy: -130.800 flat angles C4'-P-C4' energy: -133.134 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -197.570 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: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2198.897756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.897756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.039501 (E_RNA) where: Base-Base interactions energy: -1562.498 where: short stacking energy: -697.651 Base-Backbone interact. energy: 1.303 local terms energy: -645.845017 where: bonds (distance) C4'-P energy: -105.494 bonds (distance) P-C4' energy: -115.031 flat angles C4'-P-C4' energy: -141.708 flat angles P-C4'-P energy: -73.891 tors. eta vs tors. theta energy: -209.722 Dist. restrs. and SS energy: 8.142 (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: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2128.715652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.715652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.572909 (E_RNA) where: Base-Base interactions energy: -1494.988 where: short stacking energy: -619.978 Base-Backbone interact. energy: 3.484 local terms energy: -651.069807 where: bonds (distance) C4'-P energy: -129.130 bonds (distance) P-C4' energy: -121.423 flat angles C4'-P-C4' energy: -132.755 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -182.575 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1996.072288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.072288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.118260 (E_RNA) where: Base-Base interactions energy: -1384.368 where: short stacking energy: -581.620 Base-Backbone interact. energy: -3.492 local terms energy: -614.258267 where: bonds (distance) C4'-P energy: -114.365 bonds (distance) P-C4' energy: -107.768 flat angles C4'-P-C4' energy: -133.773 flat angles P-C4'-P energy: -89.299 tors. eta vs tors. theta energy: -169.054 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1958.873808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.873808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.776223 (E_RNA) where: Base-Base interactions energy: -1365.645 where: short stacking energy: -570.960 Base-Backbone interact. energy: -1.192 local terms energy: -601.939312 where: bonds (distance) C4'-P energy: -106.494 bonds (distance) P-C4' energy: -102.890 flat angles C4'-P-C4' energy: -138.022 flat angles P-C4'-P energy: -91.268 tors. eta vs tors. theta energy: -163.264 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: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1826.236771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.236771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.278436 (E_RNA) where: Base-Base interactions energy: -1268.403 where: short stacking energy: -535.136 Base-Backbone interact. energy: 0.525 local terms energy: -563.399860 where: bonds (distance) C4'-P energy: -92.250 bonds (distance) P-C4' energy: -109.852 flat angles C4'-P-C4' energy: -111.699 flat angles P-C4'-P energy: -87.661 tors. eta vs tors. theta energy: -161.938 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1695.792588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.792588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.483921 (E_RNA) where: Base-Base interactions energy: -1200.532 where: short stacking energy: -505.442 Base-Backbone interact. energy: -1.421 local terms energy: -505.531134 where: bonds (distance) C4'-P energy: -95.158 bonds (distance) P-C4' energy: -77.430 flat angles C4'-P-C4' energy: -116.175 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -148.921 Dist. restrs. and SS energy: 11.691 (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: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1627.395499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.395499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.733043 (E_RNA) where: Base-Base interactions energy: -1172.579 where: short stacking energy: -478.879 Base-Backbone interact. energy: 8.739 local terms energy: -475.892521 where: bonds (distance) C4'-P energy: -91.818 bonds (distance) P-C4' energy: -102.169 flat angles C4'-P-C4' energy: -98.492 flat angles P-C4'-P energy: -54.775 tors. eta vs tors. theta energy: -128.639 Dist. restrs. and SS energy: 12.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2368.402975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.402975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.180336 (E_RNA) where: Base-Base interactions energy: -1648.381 where: short stacking energy: -731.369 Base-Backbone interact. energy: 1.559 local terms energy: -727.358694 where: bonds (distance) C4'-P energy: -118.842 bonds (distance) P-C4' energy: -135.674 flat angles C4'-P-C4' energy: -151.633 flat angles P-C4'-P energy: -94.831 tors. eta vs tors. theta energy: -226.378 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2304.079553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.079553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.232596 (E_RNA) where: Base-Base interactions energy: -1612.344 where: short stacking energy: -699.682 Base-Backbone interact. energy: -1.362 local terms energy: -697.527544 where: bonds (distance) C4'-P energy: -107.444 bonds (distance) P-C4' energy: -126.386 flat angles C4'-P-C4' energy: -150.139 flat angles P-C4'-P energy: -102.958 tors. eta vs tors. theta energy: -210.601 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2209.193176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.193176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.016530 (E_RNA) where: Base-Base interactions energy: -1556.164 where: short stacking energy: -678.886 Base-Backbone interact. energy: -0.295 local terms energy: -656.558435 where: bonds (distance) C4'-P energy: -117.200 bonds (distance) P-C4' energy: -110.435 flat angles C4'-P-C4' energy: -135.180 flat angles P-C4'-P energy: -95.920 tors. eta vs tors. theta energy: -197.824 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2155.707301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.707301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.461102 (E_RNA) where: Base-Base interactions energy: -1490.507 where: short stacking energy: -666.469 Base-Backbone interact. energy: -2.596 local terms energy: -669.357980 where: bonds (distance) C4'-P energy: -114.704 bonds (distance) P-C4' energy: -123.943 flat angles C4'-P-C4' energy: -143.903 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -202.891 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: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2144.059944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.059944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.691047 (E_RNA) where: Base-Base interactions energy: -1508.270 where: short stacking energy: -635.702 Base-Backbone interact. energy: -2.224 local terms energy: -648.197835 where: bonds (distance) C4'-P energy: -110.586 bonds (distance) P-C4' energy: -108.293 flat angles C4'-P-C4' energy: -142.779 flat angles P-C4'-P energy: -103.357 tors. eta vs tors. theta energy: -183.183 Dist. restrs. and SS energy: 14.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2041.148511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.148511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.937940 (E_RNA) where: Base-Base interactions energy: -1421.081 where: short stacking energy: -606.427 Base-Backbone interact. energy: -0.464 local terms energy: -627.392242 where: bonds (distance) C4'-P energy: -95.526 bonds (distance) P-C4' energy: -116.429 flat angles C4'-P-C4' energy: -137.597 flat angles P-C4'-P energy: -96.324 tors. eta vs tors. theta energy: -181.517 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1911.241641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.241641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.765685 (E_RNA) where: Base-Base interactions energy: -1341.447 where: short stacking energy: -557.932 Base-Backbone interact. energy: 3.920 local terms energy: -581.238798 where: bonds (distance) C4'-P energy: -98.611 bonds (distance) P-C4' energy: -110.969 flat angles C4'-P-C4' energy: -132.394 flat angles P-C4'-P energy: -82.269 tors. eta vs tors. theta energy: -156.996 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1840.535327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.535327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.578337 (E_RNA) where: Base-Base interactions energy: -1306.716 where: short stacking energy: -560.992 Base-Backbone interact. energy: 3.686 local terms energy: -552.548798 where: bonds (distance) C4'-P energy: -92.657 bonds (distance) P-C4' energy: -109.866 flat angles C4'-P-C4' energy: -112.138 flat angles P-C4'-P energy: -76.815 tors. eta vs tors. theta energy: -161.072 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1716.066043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.066043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.152626 (E_RNA) where: Base-Base interactions energy: -1210.630 where: short stacking energy: -501.908 Base-Backbone interact. energy: 0.820 local terms energy: -516.342910 where: bonds (distance) C4'-P energy: -109.804 bonds (distance) P-C4' energy: -104.369 flat angles C4'-P-C4' energy: -97.834 flat angles P-C4'-P energy: -64.132 tors. eta vs tors. theta energy: -140.204 Dist. restrs. and SS energy: 10.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1658.231660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.231660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.645426 (E_RNA) where: Base-Base interactions energy: -1172.250 where: short stacking energy: -508.730 Base-Backbone interact. energy: 1.922 local terms energy: -499.317495 where: bonds (distance) C4'-P energy: -73.030 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -120.427 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -126.553 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2370.474078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.474078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.033120 (E_RNA) where: Base-Base interactions energy: -1645.456 where: short stacking energy: -725.093 Base-Backbone interact. energy: 0.065 local terms energy: -729.642268 where: bonds (distance) C4'-P energy: -124.813 bonds (distance) P-C4' energy: -141.117 flat angles C4'-P-C4' energy: -150.038 flat angles P-C4'-P energy: -97.025 tors. eta vs tors. theta energy: -216.649 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: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2335.806302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.806302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.210418 (E_RNA) where: Base-Base interactions energy: -1653.683 where: short stacking energy: -719.804 Base-Backbone interact. energy: -2.285 local terms energy: -687.242125 where: bonds (distance) C4'-P energy: -115.431 bonds (distance) P-C4' energy: -129.803 flat angles C4'-P-C4' energy: -138.347 flat angles P-C4'-P energy: -87.993 tors. eta vs tors. theta energy: -215.669 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2252.982892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.982892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.246110 (E_RNA) where: Base-Base interactions energy: -1590.702 where: short stacking energy: -683.063 Base-Backbone interact. energy: -0.802 local terms energy: -671.742623 where: bonds (distance) C4'-P energy: -107.285 bonds (distance) P-C4' energy: -120.877 flat angles C4'-P-C4' energy: -145.739 flat angles P-C4'-P energy: -91.986 tors. eta vs tors. theta energy: -205.855 Dist. restrs. and SS energy: 10.263 (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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2142.049343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.049343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.720191 (E_RNA) where: Base-Base interactions energy: -1478.724 where: short stacking energy: -643.315 Base-Backbone interact. energy: -2.764 local terms energy: -664.231776 where: bonds (distance) C4'-P energy: -117.832 bonds (distance) P-C4' energy: -104.868 flat angles C4'-P-C4' energy: -146.087 flat angles P-C4'-P energy: -92.777 tors. eta vs tors. theta energy: -202.668 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2128.385929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.385929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.261554 (E_RNA) where: Base-Base interactions energy: -1501.730 where: short stacking energy: -667.618 Base-Backbone interact. energy: 0.310 local terms energy: -638.840962 where: bonds (distance) C4'-P energy: -101.862 bonds (distance) P-C4' energy: -105.888 flat angles C4'-P-C4' energy: -137.174 flat angles P-C4'-P energy: -94.823 tors. eta vs tors. theta energy: -199.094 Dist. restrs. and SS energy: 11.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2051.175522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.175522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.550737 (E_RNA) where: Base-Base interactions energy: -1403.232 where: short stacking energy: -612.602 Base-Backbone interact. energy: 0.818 local terms energy: -655.136935 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -127.539 flat angles C4'-P-C4' energy: -134.508 flat angles P-C4'-P energy: -79.646 tors. eta vs tors. theta energy: -195.360 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1938.445516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.445516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.215980 (E_RNA) where: Base-Base interactions energy: -1345.255 where: short stacking energy: -575.529 Base-Backbone interact. energy: -2.018 local terms energy: -603.943385 where: bonds (distance) C4'-P energy: -128.207 bonds (distance) P-C4' energy: -95.766 flat angles C4'-P-C4' energy: -132.447 flat angles P-C4'-P energy: -82.800 tors. eta vs tors. theta energy: -164.723 Dist. restrs. and SS energy: 12.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1834.836901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.836901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.543658 (E_RNA) where: Base-Base interactions energy: -1288.258 where: short stacking energy: -550.097 Base-Backbone interact. energy: 3.757 local terms energy: -557.042736 where: bonds (distance) C4'-P energy: -91.693 bonds (distance) P-C4' energy: -120.040 flat angles C4'-P-C4' energy: -118.230 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -163.843 Dist. restrs. and SS energy: 6.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1725.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.532420 (E_RNA) where: Base-Base interactions energy: -1218.544 where: short stacking energy: -526.486 Base-Backbone interact. energy: 7.067 local terms energy: -526.054930 where: bonds (distance) C4'-P energy: -117.216 bonds (distance) P-C4' energy: -90.319 flat angles C4'-P-C4' energy: -102.050 flat angles P-C4'-P energy: -64.558 tors. eta vs tors. theta energy: -151.911 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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1722.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.659352 (E_RNA) where: Base-Base interactions energy: -1229.588 where: short stacking energy: -528.886 Base-Backbone interact. energy: -2.838 local terms energy: -499.234009 where: bonds (distance) C4'-P energy: -85.239 bonds (distance) P-C4' energy: -90.770 flat angles C4'-P-C4' energy: -116.040 flat angles P-C4'-P energy: -67.749 tors. eta vs tors. theta energy: -139.436 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2353.689325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.689325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.939002 (E_RNA) where: Base-Base interactions energy: -1618.653 where: short stacking energy: -727.132 Base-Backbone interact. energy: 0.310 local terms energy: -737.596003 where: bonds (distance) C4'-P energy: -130.376 bonds (distance) P-C4' energy: -128.720 flat angles C4'-P-C4' energy: -162.844 flat angles P-C4'-P energy: -91.952 tors. eta vs tors. theta energy: -223.705 Dist. restrs. and SS energy: 2.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2312.784161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.784161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.505765 (E_RNA) where: Base-Base interactions energy: -1626.715 where: short stacking energy: -713.974 Base-Backbone interact. energy: -2.260 local terms energy: -689.531015 where: bonds (distance) C4'-P energy: -118.446 bonds (distance) P-C4' energy: -117.730 flat angles C4'-P-C4' energy: -145.077 flat angles P-C4'-P energy: -88.750 tors. eta vs tors. theta energy: -219.528 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: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2216.992747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.992747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.673905 (E_RNA) where: Base-Base interactions energy: -1561.645 where: short stacking energy: -663.738 Base-Backbone interact. energy: -1.908 local terms energy: -660.120451 where: bonds (distance) C4'-P energy: -119.794 bonds (distance) P-C4' energy: -112.170 flat angles C4'-P-C4' energy: -148.082 flat angles P-C4'-P energy: -80.584 tors. eta vs tors. theta energy: -199.489 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -2185.627328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.627328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.041194 (E_RNA) where: Base-Base interactions energy: -1525.845 where: short stacking energy: -660.638 Base-Backbone interact. energy: -2.255 local terms energy: -662.941531 where: bonds (distance) C4'-P energy: -124.869 bonds (distance) P-C4' energy: -103.683 flat angles C4'-P-C4' energy: -138.513 flat angles P-C4'-P energy: -96.237 tors. eta vs tors. theta energy: -199.641 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2074.517450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.517450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.947425 (E_RNA) where: Base-Base interactions energy: -1462.686 where: short stacking energy: -640.209 Base-Backbone interact. energy: -1.621 local terms energy: -621.640525 where: bonds (distance) C4'-P energy: -94.648 bonds (distance) P-C4' energy: -114.125 flat angles C4'-P-C4' energy: -128.943 flat angles P-C4'-P energy: -93.256 tors. eta vs tors. theta energy: -190.668 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2055.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.286932 (E_RNA) where: Base-Base interactions energy: -1439.881 where: short stacking energy: -607.882 Base-Backbone interact. energy: -1.988 local terms energy: -621.418395 where: bonds (distance) C4'-P energy: -111.509 bonds (distance) P-C4' energy: -97.504 flat angles C4'-P-C4' energy: -137.127 flat angles P-C4'-P energy: -83.784 tors. eta vs tors. theta energy: -191.493 Dist. restrs. and SS energy: 8.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1913.025494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.025494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.313458 (E_RNA) where: Base-Base interactions energy: -1342.617 where: short stacking energy: -570.815 Base-Backbone interact. energy: -1.117 local terms energy: -577.579963 where: bonds (distance) C4'-P energy: -90.902 bonds (distance) P-C4' energy: -119.073 flat angles C4'-P-C4' energy: -119.581 flat angles P-C4'-P energy: -84.174 tors. eta vs tors. theta energy: -163.850 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: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1830.596323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.596323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.973830 (E_RNA) where: Base-Base interactions energy: -1260.533 where: short stacking energy: -515.110 Base-Backbone interact. energy: 0.803 local terms energy: -577.243852 where: bonds (distance) C4'-P energy: -110.422 bonds (distance) P-C4' energy: -115.896 flat angles C4'-P-C4' energy: -117.222 flat angles P-C4'-P energy: -73.633 tors. eta vs tors. theta energy: -160.071 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1784.445892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.445892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.707459 (E_RNA) where: Base-Base interactions energy: -1257.028 where: short stacking energy: -527.762 Base-Backbone interact. energy: 1.845 local terms energy: -537.524578 where: bonds (distance) C4'-P energy: -91.461 bonds (distance) P-C4' energy: -99.039 flat angles C4'-P-C4' energy: -122.688 flat angles P-C4'-P energy: -71.928 tors. eta vs tors. theta energy: -152.409 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1648.090889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.090889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.130179 (E_RNA) where: Base-Base interactions energy: -1172.004 where: short stacking energy: -472.427 Base-Backbone interact. energy: -0.111 local terms energy: -490.015225 where: bonds (distance) C4'-P energy: -75.897 bonds (distance) P-C4' energy: -102.631 flat angles C4'-P-C4' energy: -107.793 flat angles P-C4'-P energy: -68.091 tors. eta vs tors. theta energy: -135.603 Dist. restrs. and SS energy: 14.039 (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: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2357.016122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.016122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.175531 (E_RNA) where: Base-Base interactions energy: -1631.729 where: short stacking energy: -713.211 Base-Backbone interact. energy: -2.334 local terms energy: -726.113135 where: bonds (distance) C4'-P energy: -123.386 bonds (distance) P-C4' energy: -133.478 flat angles C4'-P-C4' energy: -154.440 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -224.698 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2309.613509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.613509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.536415 (E_RNA) where: Base-Base interactions energy: -1643.927 where: short stacking energy: -705.249 Base-Backbone interact. energy: -3.125 local terms energy: -670.484328 where: bonds (distance) C4'-P energy: -118.001 bonds (distance) P-C4' energy: -117.093 flat angles C4'-P-C4' energy: -136.374 flat angles P-C4'-P energy: -92.614 tors. eta vs tors. theta energy: -206.402 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2209.442975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.442975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.855062 (E_RNA) where: Base-Base interactions energy: -1546.370 where: short stacking energy: -669.286 Base-Backbone interact. energy: -1.592 local terms energy: -672.893264 where: bonds (distance) C4'-P energy: -124.752 bonds (distance) P-C4' energy: -111.057 flat angles C4'-P-C4' energy: -143.127 flat angles P-C4'-P energy: -99.411 tors. eta vs tors. theta energy: -194.546 Dist. restrs. and SS energy: 11.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2165.288286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.288286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.707116 (E_RNA) where: Base-Base interactions energy: -1498.058 where: short stacking energy: -660.372 Base-Backbone interact. energy: -0.962 local terms energy: -671.688080 where: bonds (distance) C4'-P energy: -110.911 bonds (distance) P-C4' energy: -116.636 flat angles C4'-P-C4' energy: -142.338 flat angles P-C4'-P energy: -92.779 tors. eta vs tors. theta energy: -209.023 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2087.791968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.791968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.659042 (E_RNA) where: Base-Base interactions energy: -1448.898 where: short stacking energy: -613.014 Base-Backbone interact. energy: -1.899 local terms energy: -641.862109 where: bonds (distance) C4'-P energy: -96.282 bonds (distance) P-C4' energy: -129.204 flat angles C4'-P-C4' energy: -141.120 flat angles P-C4'-P energy: -88.980 tors. eta vs tors. theta energy: -186.277 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2015.421918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.421918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.450919 (E_RNA) where: Base-Base interactions energy: -1402.896 where: short stacking energy: -599.972 Base-Backbone interact. energy: 2.033 local terms energy: -620.587971 where: bonds (distance) C4'-P energy: -103.472 bonds (distance) P-C4' energy: -118.807 flat angles C4'-P-C4' energy: -133.647 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -184.957 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1960.934942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.934942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.173285 (E_RNA) where: Base-Base interactions energy: -1381.686 where: short stacking energy: -591.822 Base-Backbone interact. energy: -4.269 local terms energy: -584.218220 where: bonds (distance) C4'-P energy: -94.197 bonds (distance) P-C4' energy: -97.009 flat angles C4'-P-C4' energy: -118.326 flat angles P-C4'-P energy: -89.780 tors. eta vs tors. theta energy: -184.907 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1817.879954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.879954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.160278 (E_RNA) where: Base-Base interactions energy: -1242.141 where: short stacking energy: -527.476 Base-Backbone interact. energy: 8.037 local terms energy: -597.055911 where: bonds (distance) C4'-P energy: -105.211 bonds (distance) P-C4' energy: -120.028 flat angles C4'-P-C4' energy: -132.640 flat angles P-C4'-P energy: -66.552 tors. eta vs tors. theta energy: -172.625 Dist. restrs. and SS energy: 13.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1779.749195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.749195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.431990 (E_RNA) where: Base-Base interactions energy: -1240.535 where: short stacking energy: -512.994 Base-Backbone interact. energy: 2.183 local terms energy: -555.079648 where: bonds (distance) C4'-P energy: -88.688 bonds (distance) P-C4' energy: -116.110 flat angles C4'-P-C4' energy: -122.245 flat angles P-C4'-P energy: -75.133 tors. eta vs tors. theta energy: -152.904 Dist. restrs. and SS energy: 13.683 (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: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1676.029201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.029201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.936574 (E_RNA) where: Base-Base interactions energy: -1180.054 where: short stacking energy: -495.751 Base-Backbone interact. energy: -3.431 local terms energy: -505.451628 where: bonds (distance) C4'-P energy: -102.911 bonds (distance) P-C4' energy: -86.126 flat angles C4'-P-C4' energy: -111.212 flat angles P-C4'-P energy: -69.067 tors. eta vs tors. theta energy: -136.136 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2337.304549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.304549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.792518 (E_RNA) where: Base-Base interactions energy: -1623.930 where: short stacking energy: -703.637 Base-Backbone interact. energy: 0.153 local terms energy: -719.015525 where: bonds (distance) C4'-P energy: -123.474 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -156.840 flat angles P-C4'-P energy: -101.879 tors. eta vs tors. theta energy: -213.872 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2321.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.825169 (E_RNA) where: Base-Base interactions energy: -1588.828 where: short stacking energy: -709.918 Base-Backbone interact. energy: -1.077 local terms energy: -741.920468 where: bonds (distance) C4'-P energy: -130.580 bonds (distance) P-C4' energy: -136.549 flat angles C4'-P-C4' energy: -157.390 flat angles P-C4'-P energy: -106.962 tors. eta vs tors. theta energy: -210.439 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2225.099138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.099138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.644922 (E_RNA) where: Base-Base interactions energy: -1551.139 where: short stacking energy: -660.042 Base-Backbone interact. energy: -2.184 local terms energy: -677.322405 where: bonds (distance) C4'-P energy: -116.856 bonds (distance) P-C4' energy: -121.573 flat angles C4'-P-C4' energy: -140.614 flat angles P-C4'-P energy: -98.704 tors. eta vs tors. theta energy: -199.575 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2184.672963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.672963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.848860 (E_RNA) where: Base-Base interactions energy: -1523.314 where: short stacking energy: -677.030 Base-Backbone interact. energy: -3.195 local terms energy: -663.339722 where: bonds (distance) C4'-P energy: -116.339 bonds (distance) P-C4' energy: -118.775 flat angles C4'-P-C4' energy: -137.632 flat angles P-C4'-P energy: -80.830 tors. eta vs tors. theta energy: -209.763 Dist. restrs. and SS energy: 5.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2052.587413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.587413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.296402 (E_RNA) where: Base-Base interactions energy: -1428.525 where: short stacking energy: -604.669 Base-Backbone interact. energy: -1.115 local terms energy: -632.655869 where: bonds (distance) C4'-P energy: -116.889 bonds (distance) P-C4' energy: -103.608 flat angles C4'-P-C4' energy: -143.916 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -180.682 Dist. restrs. and SS energy: 9.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2006.101559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.101559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.998794 (E_RNA) where: Base-Base interactions energy: -1403.381 where: short stacking energy: -616.477 Base-Backbone interact. energy: -0.639 local terms energy: -608.978462 where: bonds (distance) C4'-P energy: -106.001 bonds (distance) P-C4' energy: -123.675 flat angles C4'-P-C4' energy: -136.558 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -168.133 Dist. restrs. and SS energy: 6.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1940.823733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.823733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.074065 (E_RNA) where: Base-Base interactions energy: -1367.726 where: short stacking energy: -577.106 Base-Backbone interact. energy: -2.113 local terms energy: -582.234962 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -119.246 flat angles C4'-P-C4' energy: -122.149 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -165.161 Dist. restrs. and SS energy: 11.250 (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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1848.136757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.136757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.718389 (E_RNA) where: Base-Base interactions energy: -1278.680 where: short stacking energy: -523.303 Base-Backbone interact. energy: -2.217 local terms energy: -571.820839 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -102.631 flat angles C4'-P-C4' energy: -126.039 flat angles P-C4'-P energy: -79.119 tors. eta vs tors. theta energy: -155.719 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1748.968397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.968397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.610903 (E_RNA) where: Base-Base interactions energy: -1214.419 where: short stacking energy: -510.601 Base-Backbone interact. energy: -2.133 local terms energy: -544.058352 where: bonds (distance) C4'-P energy: -120.646 bonds (distance) P-C4' energy: -97.671 flat angles C4'-P-C4' energy: -93.678 flat angles P-C4'-P energy: -79.959 tors. eta vs tors. theta energy: -152.104 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1663.305127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.305127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.923321 (E_RNA) where: Base-Base interactions energy: -1188.718 where: short stacking energy: -488.001 Base-Backbone interact. energy: 1.840 local terms energy: -491.045019 where: bonds (distance) C4'-P energy: -99.962 bonds (distance) P-C4' energy: -100.213 flat angles C4'-P-C4' energy: -119.803 flat angles P-C4'-P energy: -56.234 tors. eta vs tors. theta energy: -114.832 Dist. restrs. and SS energy: 14.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2320.167465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.167465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.112247 (E_RNA) where: Base-Base interactions energy: -1625.376 where: short stacking energy: -716.338 Base-Backbone interact. energy: -2.673 local terms energy: -698.063525 where: bonds (distance) C4'-P energy: -123.790 bonds (distance) P-C4' energy: -121.956 flat angles C4'-P-C4' energy: -155.616 flat angles P-C4'-P energy: -93.557 tors. eta vs tors. theta energy: -203.144 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2303.063777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.063777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.304792 (E_RNA) where: Base-Base interactions energy: -1624.744 where: short stacking energy: -708.568 Base-Backbone interact. energy: -1.976 local terms energy: -686.585326 where: bonds (distance) C4'-P energy: -132.749 bonds (distance) P-C4' energy: -115.394 flat angles C4'-P-C4' energy: -144.414 flat angles P-C4'-P energy: -86.226 tors. eta vs tors. theta energy: -207.803 Dist. restrs. and SS energy: 10.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2251.374410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.374410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.456010 (E_RNA) where: Base-Base interactions energy: -1553.864 where: short stacking energy: -671.653 Base-Backbone interact. energy: -3.358 local terms energy: -700.234273 where: bonds (distance) C4'-P energy: -114.714 bonds (distance) P-C4' energy: -130.051 flat angles C4'-P-C4' energy: -143.372 flat angles P-C4'-P energy: -104.300 tors. eta vs tors. theta energy: -207.797 Dist. restrs. and SS energy: 6.082 (S_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: 381 Temperature: 1.050000 Total energy: -2194.470209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.470209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.460368 (E_RNA) where: Base-Base interactions energy: -1516.985 where: short stacking energy: -681.085 Base-Backbone interact. energy: -1.891 local terms energy: -679.584145 where: bonds (distance) C4'-P energy: -124.924 bonds (distance) P-C4' energy: -115.855 flat angles C4'-P-C4' energy: -134.824 flat angles P-C4'-P energy: -100.265 tors. eta vs tors. theta energy: -203.716 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: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2057.792153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.792153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.951951 (E_RNA) where: Base-Base interactions energy: -1436.999 where: short stacking energy: -603.722 Base-Backbone interact. energy: -2.659 local terms energy: -624.293103 where: bonds (distance) C4'-P energy: -121.229 bonds (distance) P-C4' energy: -115.499 flat angles C4'-P-C4' energy: -129.542 flat angles P-C4'-P energy: -88.213 tors. eta vs tors. theta energy: -169.811 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: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2007.378370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.378370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.345887 (E_RNA) where: Base-Base interactions energy: -1378.443 where: short stacking energy: -615.430 Base-Backbone interact. energy: 6.000 local terms energy: -639.902730 where: bonds (distance) C4'-P energy: -109.070 bonds (distance) P-C4' energy: -130.015 flat angles C4'-P-C4' energy: -134.543 flat angles P-C4'-P energy: -82.902 tors. eta vs tors. theta energy: -183.373 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1983.268343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.268343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.572796 (E_RNA) where: Base-Base interactions energy: -1393.593 where: short stacking energy: -587.304 Base-Backbone interact. energy: -2.801 local terms energy: -591.179295 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -97.827 flat angles C4'-P-C4' energy: -133.096 flat angles P-C4'-P energy: -90.793 tors. eta vs tors. theta energy: -171.126 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1792.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.697862 (E_RNA) where: Base-Base interactions energy: -1251.559 where: short stacking energy: -526.361 Base-Backbone interact. energy: 1.165 local terms energy: -561.303898 where: bonds (distance) C4'-P energy: -100.344 bonds (distance) P-C4' energy: -120.069 flat angles C4'-P-C4' energy: -127.669 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -152.036 Dist. restrs. and SS energy: 19.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1753.507711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.507711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.388768 (E_RNA) where: Base-Base interactions energy: -1223.553 where: short stacking energy: -522.777 Base-Backbone interact. energy: 1.949 local terms energy: -540.783970 where: bonds (distance) C4'-P energy: -92.175 bonds (distance) P-C4' energy: -102.789 flat angles C4'-P-C4' energy: -124.524 flat angles P-C4'-P energy: -75.398 tors. eta vs tors. theta energy: -145.898 Dist. restrs. and SS energy: 8.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1659.931523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.931523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.422700 (E_RNA) where: Base-Base interactions energy: -1154.134 where: short stacking energy: -488.464 Base-Backbone interact. energy: 5.348 local terms energy: -527.636625 where: bonds (distance) C4'-P energy: -100.926 bonds (distance) P-C4' energy: -91.769 flat angles C4'-P-C4' energy: -131.047 flat angles P-C4'-P energy: -76.702 tors. eta vs tors. theta energy: -127.192 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2332.564171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.564171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.335126 (E_RNA) where: Base-Base interactions energy: -1619.629 where: short stacking energy: -718.729 Base-Backbone interact. energy: -1.039 local terms energy: -719.666418 where: bonds (distance) C4'-P energy: -133.833 bonds (distance) P-C4' energy: -117.016 flat angles C4'-P-C4' energy: -149.005 flat angles P-C4'-P energy: -104.157 tors. eta vs tors. theta energy: -215.656 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2320.782663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.782663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.875602 (E_RNA) where: Base-Base interactions energy: -1619.624 where: short stacking energy: -720.280 Base-Backbone interact. energy: -1.374 local terms energy: -712.877569 where: bonds (distance) C4'-P energy: -123.564 bonds (distance) P-C4' energy: -135.514 flat angles C4'-P-C4' energy: -146.008 flat angles P-C4'-P energy: -87.072 tors. eta vs tors. theta energy: -220.720 Dist. restrs. and SS energy: 13.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2245.178749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.178749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.440464 (E_RNA) where: Base-Base interactions energy: -1547.577 where: short stacking energy: -692.751 Base-Backbone interact. energy: -2.457 local terms energy: -702.405815 where: bonds (distance) C4'-P energy: -120.311 bonds (distance) P-C4' energy: -128.335 flat angles C4'-P-C4' energy: -141.397 flat angles P-C4'-P energy: -96.051 tors. eta vs tors. theta energy: -216.312 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2188.408415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.408415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.855121 (E_RNA) where: Base-Base interactions energy: -1511.962 where: short stacking energy: -667.090 Base-Backbone interact. energy: -1.801 local terms energy: -681.092186 where: bonds (distance) C4'-P energy: -131.968 bonds (distance) P-C4' energy: -125.050 flat angles C4'-P-C4' energy: -138.122 flat angles P-C4'-P energy: -85.405 tors. eta vs tors. theta energy: -200.548 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2071.595205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.595205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.749220 (E_RNA) where: Base-Base interactions energy: -1459.036 where: short stacking energy: -622.030 Base-Backbone interact. energy: 1.918 local terms energy: -622.632046 where: bonds (distance) C4'-P energy: -104.152 bonds (distance) P-C4' energy: -133.167 flat angles C4'-P-C4' energy: -132.056 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -185.865 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1995.279843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.279843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.100954 (E_RNA) where: Base-Base interactions energy: -1408.745 where: short stacking energy: -605.440 Base-Backbone interact. energy: 1.627 local terms energy: -600.982874 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -100.071 flat angles C4'-P-C4' energy: -134.363 flat angles P-C4'-P energy: -79.979 tors. eta vs tors. theta energy: -173.640 Dist. restrs. and SS energy: 12.821 (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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1970.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.586788 (E_RNA) where: Base-Base interactions energy: -1398.324 where: short stacking energy: -594.905 Base-Backbone interact. energy: -2.924 local terms energy: -581.337944 where: bonds (distance) C4'-P energy: -106.587 bonds (distance) P-C4' energy: -106.378 flat angles C4'-P-C4' energy: -111.699 flat angles P-C4'-P energy: -78.213 tors. eta vs tors. theta energy: -178.462 Dist. restrs. and SS energy: 12.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1811.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.925086 (E_RNA) where: Base-Base interactions energy: -1273.142 where: short stacking energy: -536.114 Base-Backbone interact. energy: -1.052 local terms energy: -552.731546 where: bonds (distance) C4'-P energy: -107.394 bonds (distance) P-C4' energy: -110.264 flat angles C4'-P-C4' energy: -118.329 flat angles P-C4'-P energy: -60.185 tors. eta vs tors. theta energy: -156.559 Dist. restrs. and SS energy: 15.174 (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: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1730.934169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.934169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.362525 (E_RNA) where: Base-Base interactions energy: -1210.722 where: short stacking energy: -500.419 Base-Backbone interact. energy: 5.174 local terms energy: -539.814797 where: bonds (distance) C4'-P energy: -116.697 bonds (distance) P-C4' energy: -85.659 flat angles C4'-P-C4' energy: -130.501 flat angles P-C4'-P energy: -61.162 tors. eta vs tors. theta energy: -145.796 Dist. restrs. and SS energy: 14.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1713.903637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.903637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.837099 (E_RNA) where: Base-Base interactions energy: -1204.280 where: short stacking energy: -478.665 Base-Backbone interact. energy: 4.588 local terms energy: -522.145607 where: bonds (distance) C4'-P energy: -94.553 bonds (distance) P-C4' energy: -106.761 flat angles C4'-P-C4' energy: -118.458 flat angles P-C4'-P energy: -74.333 tors. eta vs tors. theta energy: -128.040 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2362.027579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.027579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.768251 (E_RNA) where: Base-Base interactions energy: -1638.363 where: short stacking energy: -734.256 Base-Backbone interact. energy: -1.384 local terms energy: -730.021904 where: bonds (distance) C4'-P energy: -133.816 bonds (distance) P-C4' energy: -120.073 flat angles C4'-P-C4' energy: -149.716 flat angles P-C4'-P energy: -105.646 tors. eta vs tors. theta energy: -220.771 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2315.549944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.549944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.233657 (E_RNA) where: Base-Base interactions energy: -1610.768 where: short stacking energy: -716.924 Base-Backbone interact. energy: -0.682 local terms energy: -715.783819 where: bonds (distance) C4'-P energy: -123.926 bonds (distance) P-C4' energy: -126.398 flat angles C4'-P-C4' energy: -152.748 flat angles P-C4'-P energy: -98.260 tors. eta vs tors. theta energy: -214.452 Dist. restrs. and SS energy: 11.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2255.806176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.806176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.657678 (E_RNA) where: Base-Base interactions energy: -1572.105 where: short stacking energy: -677.913 Base-Backbone interact. energy: -2.173 local terms energy: -686.379874 where: bonds (distance) C4'-P energy: -121.714 bonds (distance) P-C4' energy: -122.334 flat angles C4'-P-C4' energy: -141.140 flat angles P-C4'-P energy: -92.581 tors. eta vs tors. theta energy: -208.610 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2188.679888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.679888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.371155 (E_RNA) where: Base-Base interactions energy: -1504.509 where: short stacking energy: -657.580 Base-Backbone interact. energy: -0.982 local terms energy: -689.880377 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -111.115 flat angles C4'-P-C4' energy: -140.365 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -211.273 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2093.966742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.966742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.228531 (E_RNA) where: Base-Base interactions energy: -1473.125 where: short stacking energy: -637.026 Base-Backbone interact. energy: -0.122 local terms energy: -628.981804 where: bonds (distance) C4'-P energy: -114.789 bonds (distance) P-C4' energy: -104.539 flat angles C4'-P-C4' energy: -143.669 flat angles P-C4'-P energy: -79.215 tors. eta vs tors. theta energy: -186.769 Dist. restrs. and SS energy: 8.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2028.106012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.106012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.030803 (E_RNA) where: Base-Base interactions energy: -1414.399 where: short stacking energy: -608.215 Base-Backbone interact. energy: -0.046 local terms energy: -618.584955 where: bonds (distance) C4'-P energy: -116.041 bonds (distance) P-C4' energy: -97.441 flat angles C4'-P-C4' energy: -140.306 flat angles P-C4'-P energy: -81.672 tors. eta vs tors. theta energy: -183.124 Dist. restrs. and SS energy: 4.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1993.040641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.040641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.019554 (E_RNA) where: Base-Base interactions energy: -1406.778 where: short stacking energy: -599.227 Base-Backbone interact. energy: -1.716 local terms energy: -596.525642 where: bonds (distance) C4'-P energy: -89.285 bonds (distance) P-C4' energy: -100.496 flat angles C4'-P-C4' energy: -143.569 flat angles P-C4'-P energy: -77.149 tors. eta vs tors. theta energy: -186.027 Dist. restrs. and SS energy: 11.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1797.288608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.288608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.241864 (E_RNA) where: Base-Base interactions energy: -1257.619 where: short stacking energy: -531.497 Base-Backbone interact. energy: -1.980 local terms energy: -545.643470 where: bonds (distance) C4'-P energy: -102.040 bonds (distance) P-C4' energy: -95.217 flat angles C4'-P-C4' energy: -124.818 flat angles P-C4'-P energy: -69.003 tors. eta vs tors. theta energy: -154.566 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: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1768.274969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.274969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.113345 (E_RNA) where: Base-Base interactions energy: -1277.066 where: short stacking energy: -530.079 Base-Backbone interact. energy: 0.002 local terms energy: -499.049343 where: bonds (distance) C4'-P energy: -79.021 bonds (distance) P-C4' energy: -92.529 flat angles C4'-P-C4' energy: -115.410 flat angles P-C4'-P energy: -75.028 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: 7.838 (S_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: 383 Temperature: 1.350000 Total energy: -1657.650341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.650341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.971427 (E_RNA) where: Base-Base interactions energy: -1147.362 where: short stacking energy: -477.989 Base-Backbone interact. energy: 8.600 local terms energy: -532.209191 where: bonds (distance) C4'-P energy: -84.708 bonds (distance) P-C4' energy: -122.835 flat angles C4'-P-C4' energy: -118.795 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -136.255 Dist. restrs. and SS energy: 13.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2338.499248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.499248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.553276 (E_RNA) where: Base-Base interactions energy: -1629.081 where: short stacking energy: -713.358 Base-Backbone interact. energy: -1.980 local terms energy: -718.492471 where: bonds (distance) C4'-P energy: -125.501 bonds (distance) P-C4' energy: -141.545 flat angles C4'-P-C4' energy: -142.404 flat angles P-C4'-P energy: -86.817 tors. eta vs tors. theta energy: -222.225 Dist. restrs. and SS energy: 11.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2322.688063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.688063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.051847 (E_RNA) where: Base-Base interactions energy: -1594.086 where: short stacking energy: -705.873 Base-Backbone interact. energy: -0.574 local terms energy: -741.391794 where: bonds (distance) C4'-P energy: -119.628 bonds (distance) P-C4' energy: -139.638 flat angles C4'-P-C4' energy: -155.984 flat angles P-C4'-P energy: -111.446 tors. eta vs tors. theta energy: -214.695 Dist. restrs. and SS energy: 13.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2249.316247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.316247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.797725 (E_RNA) where: Base-Base interactions energy: -1553.354 where: short stacking energy: -684.076 Base-Backbone interact. energy: -1.290 local terms energy: -699.154173 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -118.366 flat angles C4'-P-C4' energy: -139.880 flat angles P-C4'-P energy: -104.661 tors. eta vs tors. theta energy: -213.138 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2170.437242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.437242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.551458 (E_RNA) where: Base-Base interactions energy: -1512.719 where: short stacking energy: -630.266 Base-Backbone interact. energy: -3.323 local terms energy: -661.510034 where: bonds (distance) C4'-P energy: -117.082 bonds (distance) P-C4' energy: -106.494 flat angles C4'-P-C4' energy: -143.326 flat angles P-C4'-P energy: -92.769 tors. eta vs tors. theta energy: -201.839 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2120.095197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.095197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.245739 (E_RNA) where: Base-Base interactions energy: -1479.876 where: short stacking energy: -618.423 Base-Backbone interact. energy: 1.924 local terms energy: -652.293415 where: bonds (distance) C4'-P energy: -106.276 bonds (distance) P-C4' energy: -119.073 flat angles C4'-P-C4' energy: -131.972 flat angles P-C4'-P energy: -101.087 tors. eta vs tors. theta energy: -193.885 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1971.216948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.216948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.432465 (E_RNA) where: Base-Base interactions energy: -1363.927 where: short stacking energy: -591.273 Base-Backbone interact. energy: 3.158 local terms energy: -617.662881 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -102.220 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -97.338 tors. eta vs tors. theta energy: -173.149 Dist. restrs. and SS energy: 7.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1916.720697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.720697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.638994 (E_RNA) where: Base-Base interactions energy: -1325.477 where: short stacking energy: -554.834 Base-Backbone interact. energy: -3.393 local terms energy: -596.768868 where: bonds (distance) C4'-P energy: -114.388 bonds (distance) P-C4' energy: -109.748 flat angles C4'-P-C4' energy: -120.566 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -166.500 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1820.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.087823 (E_RNA) where: Base-Base interactions energy: -1258.830 where: short stacking energy: -550.370 Base-Backbone interact. energy: 1.934 local terms energy: -570.191682 where: bonds (distance) C4'-P energy: -109.931 bonds (distance) P-C4' energy: -116.558 flat angles C4'-P-C4' energy: -112.960 flat angles P-C4'-P energy: -76.968 tors. eta vs tors. theta energy: -153.774 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1664.325659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.325659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.734837 (E_RNA) where: Base-Base interactions energy: -1182.036 where: short stacking energy: -534.580 Base-Backbone interact. energy: 0.264 local terms energy: -507.963264 where: bonds (distance) C4'-P energy: -106.296 bonds (distance) P-C4' energy: -92.823 flat angles C4'-P-C4' energy: -116.345 flat angles P-C4'-P energy: -58.731 tors. eta vs tors. theta energy: -133.768 Dist. restrs. and SS energy: 25.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1703.825339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.825339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.876653 (E_RNA) where: Base-Base interactions energy: -1207.443 where: short stacking energy: -494.828 Base-Backbone interact. energy: 0.764 local terms energy: -508.197696 where: bonds (distance) C4'-P energy: -85.306 bonds (distance) P-C4' energy: -105.667 flat angles C4'-P-C4' energy: -95.169 flat angles P-C4'-P energy: -73.243 tors. eta vs tors. theta energy: -148.814 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2353.435775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.435775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.007841 (E_RNA) where: Base-Base interactions energy: -1631.395 where: short stacking energy: -721.489 Base-Backbone interact. energy: -0.663 local terms energy: -728.949342 where: bonds (distance) C4'-P energy: -135.915 bonds (distance) P-C4' energy: -123.656 flat angles C4'-P-C4' energy: -152.945 flat angles P-C4'-P energy: -100.650 tors. eta vs tors. theta energy: -215.782 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2299.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.776665 (E_RNA) where: Base-Base interactions energy: -1600.918 where: short stacking energy: -697.908 Base-Backbone interact. energy: 3.726 local terms energy: -714.584812 where: bonds (distance) C4'-P energy: -125.607 bonds (distance) P-C4' energy: -134.895 flat angles C4'-P-C4' energy: -144.551 flat angles P-C4'-P energy: -94.476 tors. eta vs tors. theta energy: -215.055 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2219.786291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.786291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.218072 (E_RNA) where: Base-Base interactions energy: -1531.308 where: short stacking energy: -688.576 Base-Backbone interact. energy: 1.194 local terms energy: -694.104087 where: bonds (distance) C4'-P energy: -122.361 bonds (distance) P-C4' energy: -120.541 flat angles C4'-P-C4' energy: -146.528 flat angles P-C4'-P energy: -94.028 tors. eta vs tors. theta energy: -210.646 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2167.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.642847 (E_RNA) where: Base-Base interactions energy: -1517.376 where: short stacking energy: -664.588 Base-Backbone interact. energy: -1.230 local terms energy: -656.037100 where: bonds (distance) C4'-P energy: -112.686 bonds (distance) P-C4' energy: -123.464 flat angles C4'-P-C4' energy: -136.401 flat angles P-C4'-P energy: -79.991 tors. eta vs tors. theta energy: -203.495 Dist. restrs. and SS energy: 6.679 (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: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2092.051233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.051233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.475975 (E_RNA) where: Base-Base interactions energy: -1450.003 where: short stacking energy: -641.993 Base-Backbone interact. energy: -1.896 local terms energy: -644.577345 where: bonds (distance) C4'-P energy: -116.600 bonds (distance) P-C4' energy: -106.375 flat angles C4'-P-C4' energy: -151.117 flat angles P-C4'-P energy: -85.682 tors. eta vs tors. theta energy: -184.803 Dist. restrs. and SS energy: 4.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1987.211270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.211270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.740612 (E_RNA) where: Base-Base interactions energy: -1387.229 where: short stacking energy: -619.447 Base-Backbone interact. energy: -1.646 local terms energy: -606.865753 where: bonds (distance) C4'-P energy: -115.208 bonds (distance) P-C4' energy: -106.779 flat angles C4'-P-C4' energy: -124.237 flat angles P-C4'-P energy: -76.035 tors. eta vs tors. theta energy: -184.607 Dist. restrs. and SS energy: 8.529 (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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1935.818972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.818972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.471098 (E_RNA) where: Base-Base interactions energy: -1320.048 where: short stacking energy: -559.571 Base-Backbone interact. energy: 4.651 local terms energy: -628.073918 where: bonds (distance) C4'-P energy: -127.312 bonds (distance) P-C4' energy: -120.220 flat angles C4'-P-C4' energy: -141.612 flat angles P-C4'-P energy: -80.963 tors. eta vs tors. theta energy: -157.967 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1818.936779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.936779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.526164 (E_RNA) where: Base-Base interactions energy: -1277.715 where: short stacking energy: -532.345 Base-Backbone interact. energy: 2.054 local terms energy: -555.864631 where: bonds (distance) C4'-P energy: -94.332 bonds (distance) P-C4' energy: -97.048 flat angles C4'-P-C4' energy: -121.787 flat angles P-C4'-P energy: -83.953 tors. eta vs tors. theta energy: -158.745 Dist. restrs. and SS energy: 12.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1671.521581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.521581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.955163 (E_RNA) where: Base-Base interactions energy: -1162.258 where: short stacking energy: -490.891 Base-Backbone interact. energy: 1.577 local terms energy: -524.274141 where: bonds (distance) C4'-P energy: -93.242 bonds (distance) P-C4' energy: -115.566 flat angles C4'-P-C4' energy: -111.376 flat angles P-C4'-P energy: -72.213 tors. eta vs tors. theta energy: -131.878 Dist. restrs. and SS energy: 13.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1681.651826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.651826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.764009 (E_RNA) where: Base-Base interactions energy: -1196.716 where: short stacking energy: -503.906 Base-Backbone interact. energy: -1.320 local terms energy: -497.727576 where: bonds (distance) C4'-P energy: -90.210 bonds (distance) P-C4' energy: -105.936 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -64.732 tors. eta vs tors. theta energy: -137.703 Dist. restrs. and SS energy: 14.112 (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: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2329.216040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.216040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.557578 (E_RNA) where: Base-Base interactions energy: -1628.632 where: short stacking energy: -714.470 Base-Backbone interact. energy: -1.829 local terms energy: -705.096562 where: bonds (distance) C4'-P energy: -121.958 bonds (distance) P-C4' energy: -124.569 flat angles C4'-P-C4' energy: -143.616 flat angles P-C4'-P energy: -102.093 tors. eta vs tors. theta energy: -212.861 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2305.994439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.994439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.958374 (E_RNA) where: Base-Base interactions energy: -1617.253 where: short stacking energy: -687.710 Base-Backbone interact. energy: 2.123 local terms energy: -703.828131 where: bonds (distance) C4'-P energy: -120.767 bonds (distance) P-C4' energy: -121.557 flat angles C4'-P-C4' energy: -144.713 flat angles P-C4'-P energy: -103.449 tors. eta vs tors. theta energy: -213.342 Dist. restrs. and SS energy: 12.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2213.052504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.052504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.712476 (E_RNA) where: Base-Base interactions energy: -1528.667 where: short stacking energy: -643.592 Base-Backbone interact. energy: -1.518 local terms energy: -686.527395 where: bonds (distance) C4'-P energy: -125.178 bonds (distance) P-C4' energy: -118.677 flat angles C4'-P-C4' energy: -147.657 flat angles P-C4'-P energy: -101.842 tors. eta vs tors. theta energy: -193.174 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2175.931687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.931687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.072419 (E_RNA) where: Base-Base interactions energy: -1504.295 where: short stacking energy: -685.756 Base-Backbone interact. energy: 1.404 local terms energy: -679.181755 where: bonds (distance) C4'-P energy: -132.688 bonds (distance) P-C4' energy: -117.074 flat angles C4'-P-C4' energy: -139.951 flat angles P-C4'-P energy: -80.059 tors. eta vs tors. theta energy: -209.410 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2082.457227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.457227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.695194 (E_RNA) where: Base-Base interactions energy: -1442.657 where: short stacking energy: -616.598 Base-Backbone interact. energy: -0.188 local terms energy: -642.850500 where: bonds (distance) C4'-P energy: -127.763 bonds (distance) P-C4' energy: -114.616 flat angles C4'-P-C4' energy: -127.238 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -188.847 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2016.290543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.290543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.033438 (E_RNA) where: Base-Base interactions energy: -1374.267 where: short stacking energy: -601.083 Base-Backbone interact. energy: -1.709 local terms energy: -648.058158 where: bonds (distance) C4'-P energy: -119.438 bonds (distance) P-C4' energy: -116.118 flat angles C4'-P-C4' energy: -144.391 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -182.802 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1926.530154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.530154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.082919 (E_RNA) where: Base-Base interactions energy: -1353.983 where: short stacking energy: -578.216 Base-Backbone interact. energy: 2.765 local terms energy: -581.864303 where: bonds (distance) C4'-P energy: -121.792 bonds (distance) P-C4' energy: -100.441 flat angles C4'-P-C4' energy: -131.245 flat angles P-C4'-P energy: -72.177 tors. eta vs tors. theta energy: -156.209 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1788.805980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.805980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.813136 (E_RNA) where: Base-Base interactions energy: -1217.039 where: short stacking energy: -554.513 Base-Backbone interact. energy: 1.148 local terms energy: -583.921587 where: bonds (distance) C4'-P energy: -109.358 bonds (distance) P-C4' energy: -130.719 flat angles C4'-P-C4' energy: -118.989 flat angles P-C4'-P energy: -58.975 tors. eta vs tors. theta energy: -165.880 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1749.878062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.878062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.070834 (E_RNA) where: Base-Base interactions energy: -1208.545 where: short stacking energy: -528.840 Base-Backbone interact. energy: 1.825 local terms energy: -556.350585 where: bonds (distance) C4'-P energy: -106.160 bonds (distance) P-C4' energy: -106.376 flat angles C4'-P-C4' energy: -127.997 flat angles P-C4'-P energy: -71.194 tors. eta vs tors. theta energy: -144.624 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1622.137298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.137298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.264800 (E_RNA) where: Base-Base interactions energy: -1153.417 where: short stacking energy: -469.039 Base-Backbone interact. energy: -0.488 local terms energy: -478.359703 where: bonds (distance) C4'-P energy: -95.150 bonds (distance) P-C4' energy: -87.971 flat angles C4'-P-C4' energy: -102.126 flat angles P-C4'-P energy: -68.531 tors. eta vs tors. theta energy: -124.582 Dist. restrs. and SS energy: 10.128 (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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2376.562419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.562419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.188462 (E_RNA) where: Base-Base interactions energy: -1648.118 where: short stacking energy: -711.964 Base-Backbone interact. energy: -0.831 local terms energy: -732.239289 where: bonds (distance) C4'-P energy: -132.372 bonds (distance) P-C4' energy: -134.581 flat angles C4'-P-C4' energy: -153.865 flat angles P-C4'-P energy: -87.779 tors. eta vs tors. theta energy: -223.643 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2326.279298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.279298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.528981 (E_RNA) where: Base-Base interactions energy: -1630.791 where: short stacking energy: -724.886 Base-Backbone interact. energy: -2.206 local terms energy: -704.531742 where: bonds (distance) C4'-P energy: -116.594 bonds (distance) P-C4' energy: -118.269 flat angles C4'-P-C4' energy: -145.873 flat angles P-C4'-P energy: -105.623 tors. eta vs tors. theta energy: -218.173 Dist. restrs. and SS energy: 11.250 (S_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: -2209.941298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.941298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.032979 (E_RNA) where: Base-Base interactions energy: -1545.921 where: short stacking energy: -691.375 Base-Backbone interact. energy: -1.279 local terms energy: -665.833489 where: bonds (distance) C4'-P energy: -115.373 bonds (distance) P-C4' energy: -115.417 flat angles C4'-P-C4' energy: -144.302 flat angles P-C4'-P energy: -87.261 tors. eta vs tors. theta energy: -203.481 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2168.716097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.716097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.659979 (E_RNA) where: Base-Base interactions energy: -1508.506 where: short stacking energy: -656.810 Base-Backbone interact. energy: -1.310 local terms energy: -664.843770 where: bonds (distance) C4'-P energy: -123.158 bonds (distance) P-C4' energy: -125.331 flat angles C4'-P-C4' energy: -137.857 flat angles P-C4'-P energy: -75.968 tors. eta vs tors. theta energy: -202.530 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2073.177579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.177579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.308858 (E_RNA) where: Base-Base interactions energy: -1436.523 where: short stacking energy: -612.209 Base-Backbone interact. energy: -0.663 local terms energy: -642.122548 where: bonds (distance) C4'-P energy: -114.052 bonds (distance) P-C4' energy: -119.311 flat angles C4'-P-C4' energy: -137.557 flat angles P-C4'-P energy: -84.636 tors. eta vs tors. theta energy: -186.566 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1958.251892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.251892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.918726 (E_RNA) where: Base-Base interactions energy: -1378.636 where: short stacking energy: -569.529 Base-Backbone interact. energy: 0.089 local terms energy: -585.371831 where: bonds (distance) C4'-P energy: -112.598 bonds (distance) P-C4' energy: -100.122 flat angles C4'-P-C4' energy: -130.034 flat angles P-C4'-P energy: -75.872 tors. eta vs tors. theta energy: -166.745 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1903.775258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.775258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.277712 (E_RNA) where: Base-Base interactions energy: -1306.466 where: short stacking energy: -569.743 Base-Backbone interact. energy: -0.142 local terms energy: -604.669798 where: bonds (distance) C4'-P energy: -113.623 bonds (distance) P-C4' energy: -113.286 flat angles C4'-P-C4' energy: -127.054 flat angles P-C4'-P energy: -86.500 tors. eta vs tors. theta energy: -164.206 Dist. restrs. and SS energy: 7.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1838.006616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.006616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.422018 (E_RNA) where: Base-Base interactions energy: -1263.032 where: short stacking energy: -547.068 Base-Backbone interact. energy: 1.297 local terms energy: -583.686375 where: bonds (distance) C4'-P energy: -94.226 bonds (distance) P-C4' energy: -111.466 flat angles C4'-P-C4' energy: -130.603 flat angles P-C4'-P energy: -84.411 tors. eta vs tors. theta energy: -162.980 Dist. restrs. and SS energy: 7.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1734.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.404002 (E_RNA) where: Base-Base interactions energy: -1224.822 where: short stacking energy: -519.805 Base-Backbone interact. energy: 3.965 local terms energy: -528.546636 where: bonds (distance) C4'-P energy: -105.860 bonds (distance) P-C4' energy: -96.250 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -71.523 tors. eta vs tors. theta energy: -146.764 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1601.678956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.678956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.684874 (E_RNA) where: Base-Base interactions energy: -1111.262 where: short stacking energy: -462.753 Base-Backbone interact. energy: -3.565 local terms energy: -501.858265 where: bonds (distance) C4'-P energy: -104.091 bonds (distance) P-C4' energy: -108.276 flat angles C4'-P-C4' energy: -110.338 flat angles P-C4'-P energy: -57.686 tors. eta vs tors. theta energy: -121.468 Dist. restrs. and SS energy: 15.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2357.274347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.274347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.198130 (E_RNA) where: Base-Base interactions energy: -1616.292 where: short stacking energy: -725.432 Base-Backbone interact. energy: -1.042 local terms energy: -746.864687 where: bonds (distance) C4'-P energy: -139.929 bonds (distance) P-C4' energy: -127.196 flat angles C4'-P-C4' energy: -153.025 flat angles P-C4'-P energy: -102.080 tors. eta vs tors. theta energy: -224.635 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2316.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.859620 (E_RNA) where: Base-Base interactions energy: -1604.079 where: short stacking energy: -710.076 Base-Backbone interact. energy: -1.784 local terms energy: -722.996859 where: bonds (distance) C4'-P energy: -131.268 bonds (distance) P-C4' energy: -135.886 flat angles C4'-P-C4' energy: -145.530 flat angles P-C4'-P energy: -100.321 tors. eta vs tors. theta energy: -209.991 Dist. restrs. and SS energy: 12.429 (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: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2216.743613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.743613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.200644 (E_RNA) where: Base-Base interactions energy: -1573.605 where: short stacking energy: -693.588 Base-Backbone interact. energy: -1.956 local terms energy: -647.639529 where: bonds (distance) C4'-P energy: -111.457 bonds (distance) P-C4' energy: -113.784 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -84.362 tors. eta vs tors. theta energy: -197.624 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2150.965904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.965904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.253764 (E_RNA) where: Base-Base interactions energy: -1468.536 where: short stacking energy: -662.769 Base-Backbone interact. energy: -2.678 local terms energy: -685.039877 where: bonds (distance) C4'-P energy: -111.721 bonds (distance) P-C4' energy: -124.405 flat angles C4'-P-C4' energy: -147.955 flat angles P-C4'-P energy: -96.974 tors. eta vs tors. theta energy: -203.985 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: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2069.242008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.242008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.385610 (E_RNA) where: Base-Base interactions energy: -1448.480 where: short stacking energy: -593.345 Base-Backbone interact. energy: -0.371 local terms energy: -626.534166 where: bonds (distance) C4'-P energy: -106.824 bonds (distance) P-C4' energy: -114.156 flat angles C4'-P-C4' energy: -135.468 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -181.176 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1970.207649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.207649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.243658 (E_RNA) where: Base-Base interactions energy: -1344.328 where: short stacking energy: -578.274 Base-Backbone interact. energy: 0.554 local terms energy: -631.469441 where: bonds (distance) C4'-P energy: -123.228 bonds (distance) P-C4' energy: -120.584 flat angles C4'-P-C4' energy: -136.553 flat angles P-C4'-P energy: -81.100 tors. eta vs tors. theta energy: -170.005 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1954.197742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.197742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.007360 (E_RNA) where: Base-Base interactions energy: -1347.503 where: short stacking energy: -569.777 Base-Backbone interact. energy: -2.291 local terms energy: -612.213853 where: bonds (distance) C4'-P energy: -105.404 bonds (distance) P-C4' energy: -111.617 flat angles C4'-P-C4' energy: -133.473 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -167.286 Dist. restrs. and SS energy: 7.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1810.542875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.542875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.022624 (E_RNA) where: Base-Base interactions energy: -1277.793 where: short stacking energy: -545.837 Base-Backbone interact. energy: -0.474 local terms energy: -543.755160 where: bonds (distance) C4'-P energy: -101.069 bonds (distance) P-C4' energy: -100.217 flat angles C4'-P-C4' energy: -115.858 flat angles P-C4'-P energy: -78.054 tors. eta vs tors. theta energy: -148.557 Dist. restrs. and SS energy: 11.480 (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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1703.757051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.757051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.826160 (E_RNA) where: Base-Base interactions energy: -1205.255 where: short stacking energy: -465.349 Base-Backbone interact. energy: -2.021 local terms energy: -506.550070 where: bonds (distance) C4'-P energy: -92.828 bonds (distance) P-C4' energy: -101.897 flat angles C4'-P-C4' energy: -122.678 flat angles P-C4'-P energy: -60.362 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 10.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1656.617553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.617553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.695692 (E_RNA) where: Base-Base interactions energy: -1157.433 where: short stacking energy: -473.306 Base-Backbone interact. energy: -2.925 local terms energy: -511.337631 where: bonds (distance) C4'-P energy: -87.124 bonds (distance) P-C4' energy: -111.598 flat angles C4'-P-C4' energy: -110.295 flat angles P-C4'-P energy: -75.392 tors. eta vs tors. theta energy: -126.929 Dist. restrs. and SS energy: 15.078 (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: 389 Temperature: 0.900000 Total energy: -2327.690001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.690001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.513929 (E_RNA) where: Base-Base interactions energy: -1604.325 where: short stacking energy: -714.754 Base-Backbone interact. energy: -0.619 local terms energy: -727.570406 where: bonds (distance) C4'-P energy: -121.150 bonds (distance) P-C4' energy: -130.023 flat angles C4'-P-C4' energy: -152.802 flat angles P-C4'-P energy: -104.928 tors. eta vs tors. theta energy: -218.666 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2312.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.346862 (E_RNA) where: Base-Base interactions energy: -1620.193 where: short stacking energy: -699.677 Base-Backbone interact. energy: -1.277 local terms energy: -708.877178 where: bonds (distance) C4'-P energy: -116.481 bonds (distance) P-C4' energy: -129.298 flat angles C4'-P-C4' energy: -143.811 flat angles P-C4'-P energy: -99.754 tors. eta vs tors. theta energy: -219.534 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2234.881927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.881927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.991660 (E_RNA) where: Base-Base interactions energy: -1558.060 where: short stacking energy: -677.298 Base-Backbone interact. energy: 0.523 local terms energy: -687.454844 where: bonds (distance) C4'-P energy: -113.325 bonds (distance) P-C4' energy: -113.010 flat angles C4'-P-C4' energy: -147.997 flat angles P-C4'-P energy: -103.755 tors. eta vs tors. theta energy: -209.367 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: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2124.971894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.971894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.920114 (E_RNA) where: Base-Base interactions energy: -1494.921 where: short stacking energy: -658.267 Base-Backbone interact. energy: -0.657 local terms energy: -633.341541 where: bonds (distance) C4'-P energy: -113.665 bonds (distance) P-C4' energy: -115.542 flat angles C4'-P-C4' energy: -129.588 flat angles P-C4'-P energy: -90.171 tors. eta vs tors. theta energy: -184.375 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2133.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.264892 (E_RNA) where: Base-Base interactions energy: -1468.391 where: short stacking energy: -641.561 Base-Backbone interact. energy: -1.592 local terms energy: -667.282054 where: bonds (distance) C4'-P energy: -112.380 bonds (distance) P-C4' energy: -128.552 flat angles C4'-P-C4' energy: -138.800 flat angles P-C4'-P energy: -85.589 tors. eta vs tors. theta energy: -201.962 Dist. restrs. and SS energy: 3.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1980.625867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.625867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.332924 (E_RNA) where: Base-Base interactions energy: -1379.658 where: short stacking energy: -615.277 Base-Backbone interact. energy: 2.668 local terms energy: -612.342922 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -123.003 flat angles C4'-P-C4' energy: -131.214 flat angles P-C4'-P energy: -66.821 tors. eta vs tors. theta energy: -181.827 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1928.590321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.590321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.526449 (E_RNA) where: Base-Base interactions energy: -1330.441 where: short stacking energy: -561.479 Base-Backbone interact. energy: -2.355 local terms energy: -603.730208 where: bonds (distance) C4'-P energy: -111.062 bonds (distance) P-C4' energy: -107.383 flat angles C4'-P-C4' energy: -137.154 flat angles P-C4'-P energy: -79.801 tors. eta vs tors. theta energy: -168.331 Dist. restrs. and SS energy: 7.936 (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: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1812.632402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.632402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.059262 (E_RNA) where: Base-Base interactions energy: -1254.661 where: short stacking energy: -526.635 Base-Backbone interact. energy: -0.174 local terms energy: -562.223733 where: bonds (distance) C4'-P energy: -90.299 bonds (distance) P-C4' energy: -102.843 flat angles C4'-P-C4' energy: -134.335 flat angles P-C4'-P energy: -79.698 tors. eta vs tors. theta energy: -155.049 Dist. restrs. and SS energy: 4.427 (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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1743.899337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.899337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.977720 (E_RNA) where: Base-Base interactions energy: -1210.877 where: short stacking energy: -491.250 Base-Backbone interact. energy: 1.580 local terms energy: -551.681187 where: bonds (distance) C4'-P energy: -99.271 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -120.324 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -148.070 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1637.132528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.132528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.422767 (E_RNA) where: Base-Base interactions energy: -1159.098 where: short stacking energy: -485.049 Base-Backbone interact. energy: 2.485 local terms energy: -490.809600 where: bonds (distance) C4'-P energy: -96.717 bonds (distance) P-C4' energy: -100.284 flat angles C4'-P-C4' energy: -106.720 flat angles P-C4'-P energy: -69.362 tors. eta vs tors. theta energy: -117.726 Dist. restrs. and SS energy: 10.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2365.020688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.020688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.894018 (E_RNA) where: Base-Base interactions energy: -1637.209 where: short stacking energy: -703.828 Base-Backbone interact. energy: -3.161 local terms energy: -732.523697 where: bonds (distance) C4'-P energy: -118.497 bonds (distance) P-C4' energy: -141.237 flat angles C4'-P-C4' energy: -148.338 flat angles P-C4'-P energy: -98.419 tors. eta vs tors. theta energy: -226.033 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2285.656949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.656949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.575688 (E_RNA) where: Base-Base interactions energy: -1621.301 where: short stacking energy: -704.231 Base-Backbone interact. energy: -0.761 local terms energy: -668.514330 where: bonds (distance) C4'-P energy: -108.708 bonds (distance) P-C4' energy: -107.826 flat angles C4'-P-C4' energy: -142.989 flat angles P-C4'-P energy: -91.689 tors. eta vs tors. theta energy: -217.302 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: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2229.698896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.698896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.243639 (E_RNA) where: Base-Base interactions energy: -1561.457 where: short stacking energy: -668.608 Base-Backbone interact. energy: -2.822 local terms energy: -675.964548 where: bonds (distance) C4'-P energy: -125.505 bonds (distance) P-C4' energy: -119.946 flat angles C4'-P-C4' energy: -135.619 flat angles P-C4'-P energy: -89.817 tors. eta vs tors. theta energy: -205.077 Dist. restrs. and SS energy: 10.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2143.652684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.652684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.949636 (E_RNA) where: Base-Base interactions energy: -1503.192 where: short stacking energy: -655.917 Base-Backbone interact. energy: -3.384 local terms energy: -643.373425 where: bonds (distance) C4'-P energy: -110.155 bonds (distance) P-C4' energy: -132.563 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -76.656 tors. eta vs tors. theta energy: -195.402 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: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2133.221056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.221056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.989651 (E_RNA) where: Base-Base interactions energy: -1492.017 where: short stacking energy: -663.240 Base-Backbone interact. energy: -2.685 local terms energy: -644.287608 where: bonds (distance) C4'-P energy: -113.580 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -126.436 flat angles P-C4'-P energy: -100.237 tors. eta vs tors. theta energy: -199.841 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: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1983.797443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.797443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.324076 (E_RNA) where: Base-Base interactions energy: -1365.650 where: short stacking energy: -588.843 Base-Backbone interact. energy: -0.034 local terms energy: -627.639503 where: bonds (distance) C4'-P energy: -110.832 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -138.107 flat angles P-C4'-P energy: -76.080 tors. eta vs tors. theta energy: -178.425 Dist. restrs. and SS energy: 9.527 (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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1921.093368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.093368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.457765 (E_RNA) where: Base-Base interactions energy: -1357.325 where: short stacking energy: -593.597 Base-Backbone interact. energy: 0.076 local terms energy: -574.208019 where: bonds (distance) C4'-P energy: -87.874 bonds (distance) P-C4' energy: -101.267 flat angles C4'-P-C4' energy: -133.931 flat angles P-C4'-P energy: -78.656 tors. eta vs tors. theta energy: -172.480 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1861.462157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.462157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.686954 (E_RNA) where: Base-Base interactions energy: -1308.237 where: short stacking energy: -555.435 Base-Backbone interact. energy: 0.255 local terms energy: -559.705520 where: bonds (distance) C4'-P energy: -91.757 bonds (distance) P-C4' energy: -109.488 flat angles C4'-P-C4' energy: -128.151 flat angles P-C4'-P energy: -69.216 tors. eta vs tors. theta energy: -161.094 Dist. restrs. and SS energy: 6.225 (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: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1763.206427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.206427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.211007 (E_RNA) where: Base-Base interactions energy: -1246.352 where: short stacking energy: -529.928 Base-Backbone interact. energy: 2.871 local terms energy: -531.730299 where: bonds (distance) C4'-P energy: -95.414 bonds (distance) P-C4' energy: -108.675 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -58.713 tors. eta vs tors. theta energy: -137.251 Dist. restrs. and SS energy: 12.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1642.022902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.021922 (E_RNA) where: Base-Base interactions energy: -1151.303 where: short stacking energy: -475.929 Base-Backbone interact. energy: 0.169 local terms energy: -495.887536 where: bonds (distance) C4'-P energy: -102.616 bonds (distance) P-C4' energy: -89.087 flat angles C4'-P-C4' energy: -120.236 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -120.690 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2370.808297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.808297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.903106 (E_RNA) where: Base-Base interactions energy: -1666.865 where: short stacking energy: -713.191 Base-Backbone interact. energy: -2.444 local terms energy: -712.594220 where: bonds (distance) C4'-P energy: -139.693 bonds (distance) P-C4' energy: -120.943 flat angles C4'-P-C4' energy: -150.072 flat angles P-C4'-P energy: -88.556 tors. eta vs tors. theta energy: -213.330 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2278.418747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.418747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.875655 (E_RNA) where: Base-Base interactions energy: -1596.932 where: short stacking energy: -686.347 Base-Backbone interact. energy: -2.624 local terms energy: -688.319942 where: bonds (distance) C4'-P energy: -115.522 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -145.565 flat angles P-C4'-P energy: -89.727 tors. eta vs tors. theta energy: -206.981 Dist. restrs. and SS energy: 9.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2279.831766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.831766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.648577 (E_RNA) where: Base-Base interactions energy: -1578.687 where: short stacking energy: -699.734 Base-Backbone interact. energy: -1.458 local terms energy: -704.502963 where: bonds (distance) C4'-P energy: -114.275 bonds (distance) P-C4' energy: -123.192 flat angles C4'-P-C4' energy: -158.295 flat angles P-C4'-P energy: -96.229 tors. eta vs tors. theta energy: -212.511 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2150.499296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.499296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.208889 (E_RNA) where: Base-Base interactions energy: -1488.835 where: short stacking energy: -627.187 Base-Backbone interact. energy: -1.081 local terms energy: -668.292735 where: bonds (distance) C4'-P energy: -124.226 bonds (distance) P-C4' energy: -128.689 flat angles C4'-P-C4' energy: -134.628 flat angles P-C4'-P energy: -95.223 tors. eta vs tors. theta energy: -185.526 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2134.202341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.202341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.898754 (E_RNA) where: Base-Base interactions energy: -1466.092 where: short stacking energy: -644.071 Base-Backbone interact. energy: -2.790 local terms energy: -669.016140 where: bonds (distance) C4'-P energy: -119.461 bonds (distance) P-C4' energy: -116.913 flat angles C4'-P-C4' energy: -142.873 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -210.721 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2012.497489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.497489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.205062 (E_RNA) where: Base-Base interactions energy: -1393.257 where: short stacking energy: -596.086 Base-Backbone interact. energy: -1.638 local terms energy: -626.310292 where: bonds (distance) C4'-P energy: -112.042 bonds (distance) P-C4' energy: -116.714 flat angles C4'-P-C4' energy: -132.143 flat angles P-C4'-P energy: -80.476 tors. eta vs tors. theta energy: -184.936 Dist. restrs. and SS energy: 8.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -1912.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.972159 (E_RNA) where: Base-Base interactions energy: -1344.694 where: short stacking energy: -582.670 Base-Backbone interact. energy: -1.515 local terms energy: -574.763772 where: bonds (distance) C4'-P energy: -98.642 bonds (distance) P-C4' energy: -107.973 flat angles C4'-P-C4' energy: -114.804 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -164.707 Dist. restrs. and SS energy: 8.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1858.871103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.871103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.172102 (E_RNA) where: Base-Base interactions energy: -1298.400 where: short stacking energy: -562.139 Base-Backbone interact. energy: -0.643 local terms energy: -566.128672 where: bonds (distance) C4'-P energy: -104.889 bonds (distance) P-C4' energy: -101.277 flat angles C4'-P-C4' energy: -130.417 flat angles P-C4'-P energy: -66.497 tors. eta vs tors. theta energy: -163.048 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1711.543952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.543952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.367267 (E_RNA) where: Base-Base interactions energy: -1211.803 where: short stacking energy: -506.894 Base-Backbone interact. energy: 2.069 local terms energy: -511.632676 where: bonds (distance) C4'-P energy: -99.401 bonds (distance) P-C4' energy: -93.630 flat angles C4'-P-C4' energy: -125.979 flat angles P-C4'-P energy: -54.181 tors. eta vs tors. theta energy: -138.442 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1622.981433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.981433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.298918 (E_RNA) where: Base-Base interactions energy: -1162.417 where: short stacking energy: -477.400 Base-Backbone interact. energy: -1.311 local terms energy: -476.570306 where: bonds (distance) C4'-P energy: -86.344 bonds (distance) P-C4' energy: -88.353 flat angles C4'-P-C4' energy: -110.995 flat angles P-C4'-P energy: -65.580 tors. eta vs tors. theta energy: -125.299 Dist. restrs. and SS energy: 17.317 (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: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2379.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.154288 (E_RNA) where: Base-Base interactions energy: -1688.845 where: short stacking energy: -730.054 Base-Backbone interact. energy: -1.659 local terms energy: -697.650561 where: bonds (distance) C4'-P energy: -118.786 bonds (distance) P-C4' energy: -116.965 flat angles C4'-P-C4' energy: -148.991 flat angles P-C4'-P energy: -94.555 tors. eta vs tors. theta energy: -218.354 Dist. restrs. and SS energy: 8.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2292.267098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.267098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.323198 (E_RNA) where: Base-Base interactions energy: -1624.481 where: short stacking energy: -699.577 Base-Backbone interact. energy: -3.520 local terms energy: -674.321936 where: bonds (distance) C4'-P energy: -116.614 bonds (distance) P-C4' energy: -128.330 flat angles C4'-P-C4' energy: -138.196 flat angles P-C4'-P energy: -87.577 tors. eta vs tors. theta energy: -203.605 Dist. restrs. and SS energy: 10.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2255.709050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.709050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.739009 (E_RNA) where: Base-Base interactions energy: -1557.324 where: short stacking energy: -671.908 Base-Backbone interact. energy: -1.963 local terms energy: -702.451404 where: bonds (distance) C4'-P energy: -129.072 bonds (distance) P-C4' energy: -132.493 flat angles C4'-P-C4' energy: -145.947 flat angles P-C4'-P energy: -85.771 tors. eta vs tors. theta energy: -209.168 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2135.678533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.678533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.776459 (E_RNA) where: Base-Base interactions energy: -1481.485 where: short stacking energy: -645.743 Base-Backbone interact. energy: 0.716 local terms energy: -658.007739 where: bonds (distance) C4'-P energy: -123.476 bonds (distance) P-C4' energy: -112.560 flat angles C4'-P-C4' energy: -142.083 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -195.458 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2097.597852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.597852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.942829 (E_RNA) where: Base-Base interactions energy: -1445.769 where: short stacking energy: -655.094 Base-Backbone interact. energy: -0.109 local terms energy: -656.064874 where: bonds (distance) C4'-P energy: -114.800 bonds (distance) P-C4' energy: -117.688 flat angles C4'-P-C4' energy: -132.144 flat angles P-C4'-P energy: -101.631 tors. eta vs tors. theta energy: -189.802 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1989.714950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.714950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.155128 (E_RNA) where: Base-Base interactions energy: -1393.184 where: short stacking energy: -606.638 Base-Backbone interact. energy: -0.845 local terms energy: -604.125604 where: bonds (distance) C4'-P energy: -112.768 bonds (distance) P-C4' energy: -110.869 flat angles C4'-P-C4' energy: -136.462 flat angles P-C4'-P energy: -75.870 tors. eta vs tors. theta energy: -168.156 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1914.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.036348 (E_RNA) where: Base-Base interactions energy: -1335.508 where: short stacking energy: -566.570 Base-Backbone interact. energy: 9.017 local terms energy: -594.545562 where: bonds (distance) C4'-P energy: -117.740 bonds (distance) P-C4' energy: -108.471 flat angles C4'-P-C4' energy: -122.670 flat angles P-C4'-P energy: -87.616 tors. eta vs tors. theta energy: -158.048 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1824.643906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.643906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.157620 (E_RNA) where: Base-Base interactions energy: -1266.231 where: short stacking energy: -560.294 Base-Backbone interact. energy: -1.224 local terms energy: -569.702633 where: bonds (distance) C4'-P energy: -112.264 bonds (distance) P-C4' energy: -101.589 flat angles C4'-P-C4' energy: -121.489 flat angles P-C4'-P energy: -67.324 tors. eta vs tors. theta energy: -167.036 Dist. restrs. and SS energy: 12.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1729.861467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.861467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.780975 (E_RNA) where: Base-Base interactions energy: -1220.381 where: short stacking energy: -509.502 Base-Backbone interact. energy: 0.919 local terms energy: -518.319113 where: bonds (distance) C4'-P energy: -94.482 bonds (distance) P-C4' energy: -109.577 flat angles C4'-P-C4' energy: -114.433 flat angles P-C4'-P energy: -64.200 tors. eta vs tors. theta energy: -135.628 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1616.108748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.108748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.470327 (E_RNA) where: Base-Base interactions energy: -1128.421 where: short stacking energy: -449.256 Base-Backbone interact. energy: 5.819 local terms energy: -502.868257 where: bonds (distance) C4'-P energy: -93.553 bonds (distance) P-C4' energy: -99.299 flat angles C4'-P-C4' energy: -108.706 flat angles P-C4'-P energy: -70.831 tors. eta vs tors. theta energy: -130.479 Dist. restrs. and SS energy: 9.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2361.922557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.922557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.010569 (E_RNA) where: Base-Base interactions energy: -1651.083 where: short stacking energy: -722.338 Base-Backbone interact. energy: -1.031 local terms energy: -718.896414 where: bonds (distance) C4'-P energy: -132.029 bonds (distance) P-C4' energy: -132.179 flat angles C4'-P-C4' energy: -143.197 flat angles P-C4'-P energy: -94.777 tors. eta vs tors. theta energy: -216.715 Dist. restrs. and SS energy: 9.088 (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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2320.554598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.554598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.375032 (E_RNA) where: Base-Base interactions energy: -1617.942 where: short stacking energy: -694.588 Base-Backbone interact. energy: -4.836 local terms energy: -706.597102 where: bonds (distance) C4'-P energy: -124.291 bonds (distance) P-C4' energy: -122.526 flat angles C4'-P-C4' energy: -147.285 flat angles P-C4'-P energy: -95.937 tors. eta vs tors. theta energy: -216.558 Dist. restrs. and SS energy: 8.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2269.784066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.784066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.554978 (E_RNA) where: Base-Base interactions energy: -1575.803 where: short stacking energy: -692.155 Base-Backbone interact. energy: -1.430 local terms energy: -698.321904 where: bonds (distance) C4'-P energy: -108.645 bonds (distance) P-C4' energy: -130.169 flat angles C4'-P-C4' energy: -148.036 flat angles P-C4'-P energy: -100.934 tors. eta vs tors. theta energy: -210.538 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2151.878976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.878976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.746122 (E_RNA) where: Base-Base interactions energy: -1495.872 where: short stacking energy: -630.307 Base-Backbone interact. energy: 1.303 local terms energy: -662.177204 where: bonds (distance) C4'-P energy: -120.756 bonds (distance) P-C4' energy: -121.947 flat angles C4'-P-C4' energy: -137.023 flat angles P-C4'-P energy: -89.918 tors. eta vs tors. theta energy: -192.533 Dist. restrs. and SS energy: 4.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2087.983698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.983698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.259426 (E_RNA) where: Base-Base interactions energy: -1453.187 where: short stacking energy: -637.854 Base-Backbone interact. energy: 1.087 local terms energy: -641.159678 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -117.828 flat angles C4'-P-C4' energy: -134.700 flat angles P-C4'-P energy: -85.648 tors. eta vs tors. theta energy: -190.976 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2023.108903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.108903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.701650 (E_RNA) where: Base-Base interactions energy: -1405.063 where: short stacking energy: -606.782 Base-Backbone interact. energy: 2.532 local terms energy: -626.171063 where: bonds (distance) C4'-P energy: -102.332 bonds (distance) P-C4' energy: -110.138 flat angles C4'-P-C4' energy: -136.917 flat angles P-C4'-P energy: -95.927 tors. eta vs tors. theta energy: -180.857 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1985.870647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.870647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.652995 (E_RNA) where: Base-Base interactions energy: -1383.216 where: short stacking energy: -596.210 Base-Backbone interact. energy: 0.098 local terms energy: -611.535348 where: bonds (distance) C4'-P energy: -107.000 bonds (distance) P-C4' energy: -113.282 flat angles C4'-P-C4' energy: -126.998 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -180.479 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: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1885.337440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.337440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.416072 (E_RNA) where: Base-Base interactions energy: -1315.584 where: short stacking energy: -555.006 Base-Backbone interact. energy: 5.304 local terms energy: -580.135293 where: bonds (distance) C4'-P energy: -118.200 bonds (distance) P-C4' energy: -79.524 flat angles C4'-P-C4' energy: -123.423 flat angles P-C4'-P energy: -89.909 tors. eta vs tors. theta energy: -169.080 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1726.089329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.089329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.598798 (E_RNA) where: Base-Base interactions energy: -1228.511 where: short stacking energy: -503.247 Base-Backbone interact. energy: 2.954 local terms energy: -507.041923 where: bonds (distance) C4'-P energy: -97.727 bonds (distance) P-C4' energy: -99.673 flat angles C4'-P-C4' energy: -105.194 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -129.470 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1690.914595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.914595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.135516 (E_RNA) where: Base-Base interactions energy: -1207.600 where: short stacking energy: -480.900 Base-Backbone interact. energy: -1.128 local terms energy: -497.407394 where: bonds (distance) C4'-P energy: -87.455 bonds (distance) P-C4' energy: -85.938 flat angles C4'-P-C4' energy: -124.342 flat angles P-C4'-P energy: -70.947 tors. eta vs tors. theta energy: -128.725 Dist. restrs. and SS energy: 15.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2335.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.685466 (E_RNA) where: Base-Base interactions energy: -1640.576 where: short stacking energy: -710.092 Base-Backbone interact. energy: 0.660 local terms energy: -702.769603 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -129.777 flat angles C4'-P-C4' energy: -153.098 flat angles P-C4'-P energy: -90.885 tors. eta vs tors. theta energy: -209.402 Dist. restrs. and SS energy: 6.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2314.601626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.601626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.339333 (E_RNA) where: Base-Base interactions energy: -1594.465 where: short stacking energy: -676.081 Base-Backbone interact. energy: -2.474 local terms energy: -729.401087 where: bonds (distance) C4'-P energy: -130.739 bonds (distance) P-C4' energy: -130.914 flat angles C4'-P-C4' energy: -144.003 flat angles P-C4'-P energy: -114.463 tors. eta vs tors. theta energy: -209.281 Dist. restrs. and SS energy: 11.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2235.331527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.331527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.705639 (E_RNA) where: Base-Base interactions energy: -1555.333 where: short stacking energy: -692.944 Base-Backbone interact. energy: 2.170 local terms energy: -687.542640 where: bonds (distance) C4'-P energy: -127.994 bonds (distance) P-C4' energy: -113.557 flat angles C4'-P-C4' energy: -145.846 flat angles P-C4'-P energy: -95.025 tors. eta vs tors. theta energy: -205.122 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: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2136.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.524765 (E_RNA) where: Base-Base interactions energy: -1482.278 where: short stacking energy: -658.368 Base-Backbone interact. energy: -1.390 local terms energy: -657.857631 where: bonds (distance) C4'-P energy: -121.252 bonds (distance) P-C4' energy: -107.891 flat angles C4'-P-C4' energy: -147.050 flat angles P-C4'-P energy: -87.461 tors. eta vs tors. theta energy: -194.205 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2118.103177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.103177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.720546 (E_RNA) where: Base-Base interactions energy: -1469.919 where: short stacking energy: -631.200 Base-Backbone interact. energy: -2.248 local terms energy: -649.553993 where: bonds (distance) C4'-P energy: -113.482 bonds (distance) P-C4' energy: -120.586 flat angles C4'-P-C4' energy: -133.472 flat angles P-C4'-P energy: -87.187 tors. eta vs tors. theta energy: -194.826 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: 6, replica: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2007.845157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.845157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.928565 (E_RNA) where: Base-Base interactions energy: -1422.795 where: short stacking energy: -620.599 Base-Backbone interact. energy: 7.252 local terms energy: -599.385303 where: bonds (distance) C4'-P energy: -102.038 bonds (distance) P-C4' energy: -118.388 flat angles C4'-P-C4' energy: -132.277 flat angles P-C4'-P energy: -55.769 tors. eta vs tors. theta energy: -190.914 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: 7, replica: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1914.699253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.699253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.306891 (E_RNA) where: Base-Base interactions energy: -1347.362 where: short stacking energy: -574.102 Base-Backbone interact. energy: -3.056 local terms energy: -571.889390 where: bonds (distance) C4'-P energy: -93.387 bonds (distance) P-C4' energy: -110.487 flat angles C4'-P-C4' energy: -120.317 flat angles P-C4'-P energy: -76.360 tors. eta vs tors. theta energy: -171.338 Dist. restrs. and SS energy: 7.608 (S_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: 394 Temperature: 1.250000 Total energy: -1927.882990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.882990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.001017 (E_RNA) where: Base-Base interactions energy: -1334.845 where: short stacking energy: -594.389 Base-Backbone interact. energy: -1.327 local terms energy: -600.829379 where: bonds (distance) C4'-P energy: -109.307 bonds (distance) P-C4' energy: -124.191 flat angles C4'-P-C4' energy: -125.634 flat angles P-C4'-P energy: -77.832 tors. eta vs tors. theta energy: -163.865 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1716.033997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.033997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.278470 (E_RNA) where: Base-Base interactions energy: -1227.336 where: short stacking energy: -505.741 Base-Backbone interact. energy: 2.618 local terms energy: -507.560459 where: bonds (distance) C4'-P energy: -80.096 bonds (distance) P-C4' energy: -87.071 flat angles C4'-P-C4' energy: -121.854 flat angles P-C4'-P energy: -74.205 tors. eta vs tors. theta energy: -144.335 Dist. restrs. and SS energy: 16.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1703.036595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.036595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.589833 (E_RNA) where: Base-Base interactions energy: -1206.501 where: short stacking energy: -493.391 Base-Backbone interact. energy: 2.041 local terms energy: -514.128942 where: bonds (distance) C4'-P energy: -108.688 bonds (distance) P-C4' energy: -114.373 flat angles C4'-P-C4' energy: -103.997 flat angles P-C4'-P energy: -58.739 tors. eta vs tors. theta energy: -128.332 Dist. restrs. and SS energy: 15.553 (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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2343.427624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.427624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.637218 (E_RNA) where: Base-Base interactions energy: -1609.916 where: short stacking energy: -719.220 Base-Backbone interact. energy: -1.743 local terms energy: -740.978304 where: bonds (distance) C4'-P energy: -133.247 bonds (distance) P-C4' energy: -135.767 flat angles C4'-P-C4' energy: -155.478 flat angles P-C4'-P energy: -109.372 tors. eta vs tors. theta energy: -207.114 Dist. restrs. and SS energy: 9.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2323.946407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.946407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.905502 (E_RNA) where: Base-Base interactions energy: -1626.961 where: short stacking energy: -718.848 Base-Backbone interact. energy: 1.178 local terms energy: -708.122706 where: bonds (distance) C4'-P energy: -120.696 bonds (distance) P-C4' energy: -124.902 flat angles C4'-P-C4' energy: -151.058 flat angles P-C4'-P energy: -102.314 tors. eta vs tors. theta energy: -209.152 Dist. restrs. and SS energy: 9.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2235.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.041461 (E_RNA) where: Base-Base interactions energy: -1558.099 where: short stacking energy: -691.362 Base-Backbone interact. energy: 3.071 local terms energy: -686.013172 where: bonds (distance) C4'-P energy: -121.193 bonds (distance) P-C4' energy: -118.741 flat angles C4'-P-C4' energy: -144.545 flat angles P-C4'-P energy: -92.846 tors. eta vs tors. theta energy: -208.688 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2149.651155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.651155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.816165 (E_RNA) where: Base-Base interactions energy: -1478.788 where: short stacking energy: -656.217 Base-Backbone interact. energy: -0.678 local terms energy: -675.349462 where: bonds (distance) C4'-P energy: -115.356 bonds (distance) P-C4' energy: -117.343 flat angles C4'-P-C4' energy: -143.005 flat angles P-C4'-P energy: -94.561 tors. eta vs tors. theta energy: -205.084 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2115.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.770772 (E_RNA) where: Base-Base interactions energy: -1453.696 where: short stacking energy: -650.944 Base-Backbone interact. energy: -1.436 local terms energy: -665.638690 where: bonds (distance) C4'-P energy: -104.258 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -147.179 flat angles P-C4'-P energy: -94.773 tors. eta vs tors. theta energy: -192.227 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2005.484648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.484648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.421597 (E_RNA) where: Base-Base interactions energy: -1397.185 where: short stacking energy: -611.076 Base-Backbone interact. energy: -0.295 local terms energy: -609.942180 where: bonds (distance) C4'-P energy: -117.319 bonds (distance) P-C4' energy: -100.204 flat angles C4'-P-C4' energy: -132.358 flat angles P-C4'-P energy: -75.027 tors. eta vs tors. theta energy: -185.034 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1910.410333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.410333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.563915 (E_RNA) where: Base-Base interactions energy: -1329.497 where: short stacking energy: -565.359 Base-Backbone interact. energy: 6.666 local terms energy: -599.733089 where: bonds (distance) C4'-P energy: -111.908 bonds (distance) P-C4' energy: -122.636 flat angles C4'-P-C4' energy: -126.965 flat angles P-C4'-P energy: -78.232 tors. eta vs tors. theta energy: -159.992 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1856.303410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.303410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.313267 (E_RNA) where: Base-Base interactions energy: -1326.118 where: short stacking energy: -559.466 Base-Backbone interact. energy: 0.661 local terms energy: -542.856376 where: bonds (distance) C4'-P energy: -78.033 bonds (distance) P-C4' energy: -97.937 flat angles C4'-P-C4' energy: -116.741 flat angles P-C4'-P energy: -88.874 tors. eta vs tors. theta energy: -161.272 Dist. restrs. and SS energy: 12.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1734.003160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.003160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.093225 (E_RNA) where: Base-Base interactions energy: -1196.530 where: short stacking energy: -490.496 Base-Backbone interact. energy: 5.023 local terms energy: -551.586635 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -115.598 flat angles C4'-P-C4' energy: -112.146 flat angles P-C4'-P energy: -81.286 tors. eta vs tors. theta energy: -132.305 Dist. restrs. and SS energy: 9.090 (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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1673.485828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.485828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.854952 (E_RNA) where: Base-Base interactions energy: -1179.546 where: short stacking energy: -486.320 Base-Backbone interact. energy: 0.585 local terms energy: -502.894220 where: bonds (distance) C4'-P energy: -122.292 bonds (distance) P-C4' energy: -88.102 flat angles C4'-P-C4' energy: -106.779 flat angles P-C4'-P energy: -59.172 tors. eta vs tors. theta energy: -126.550 Dist. restrs. and SS energy: 8.369 (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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2342.460334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.460334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.306058 (E_RNA) where: Base-Base interactions energy: -1660.142 where: short stacking energy: -730.157 Base-Backbone interact. energy: 1.205 local terms energy: -694.369177 where: bonds (distance) C4'-P energy: -125.434 bonds (distance) P-C4' energy: -130.137 flat angles C4'-P-C4' energy: -136.252 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -206.539 Dist. restrs. and SS energy: 10.846 (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: 396 Temperature: 0.950000 Total energy: -2348.597989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.597989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.973552 (E_RNA) where: Base-Base interactions energy: -1656.032 where: short stacking energy: -722.478 Base-Backbone interact. energy: 0.691 local terms energy: -703.632523 where: bonds (distance) C4'-P energy: -118.505 bonds (distance) P-C4' energy: -124.911 flat angles C4'-P-C4' energy: -147.671 flat angles P-C4'-P energy: -93.373 tors. eta vs tors. theta energy: -219.174 Dist. restrs. and SS energy: 10.376 (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: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2258.916636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.916636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.800259 (E_RNA) where: Base-Base interactions energy: -1577.323 where: short stacking energy: -699.160 Base-Backbone interact. energy: 1.679 local terms energy: -689.156650 where: bonds (distance) C4'-P energy: -112.659 bonds (distance) P-C4' energy: -123.457 flat angles C4'-P-C4' energy: -140.757 flat angles P-C4'-P energy: -101.553 tors. eta vs tors. theta energy: -210.730 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2145.012434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.012434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.694722 (E_RNA) where: Base-Base interactions energy: -1479.406 where: short stacking energy: -658.526 Base-Backbone interact. energy: -2.398 local terms energy: -667.890284 where: bonds (distance) C4'-P energy: -131.114 bonds (distance) P-C4' energy: -115.850 flat angles C4'-P-C4' energy: -140.191 flat angles P-C4'-P energy: -88.536 tors. eta vs tors. theta energy: -192.201 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2121.803392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.803392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.306679 (E_RNA) where: Base-Base interactions energy: -1446.564 where: short stacking energy: -623.240 Base-Backbone interact. energy: -2.482 local terms energy: -679.260518 where: bonds (distance) C4'-P energy: -127.879 bonds (distance) P-C4' energy: -126.720 flat angles C4'-P-C4' energy: -150.946 flat angles P-C4'-P energy: -84.984 tors. eta vs tors. theta energy: -188.732 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1996.709660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.709660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.298350 (E_RNA) where: Base-Base interactions energy: -1385.247 where: short stacking energy: -590.302 Base-Backbone interact. energy: 1.497 local terms energy: -617.547580 where: bonds (distance) C4'-P energy: -119.900 bonds (distance) P-C4' energy: -123.901 flat angles C4'-P-C4' energy: -121.979 flat angles P-C4'-P energy: -72.835 tors. eta vs tors. theta energy: -178.933 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1890.592893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.592893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.710083 (E_RNA) where: Base-Base interactions energy: -1312.578 where: short stacking energy: -545.964 Base-Backbone interact. energy: 0.798 local terms energy: -585.930009 where: bonds (distance) C4'-P energy: -126.450 bonds (distance) P-C4' energy: -109.641 flat angles C4'-P-C4' energy: -131.984 flat angles P-C4'-P energy: -69.082 tors. eta vs tors. theta energy: -148.773 Dist. restrs. and SS energy: 7.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1830.604279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.604279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.046869 (E_RNA) where: Base-Base interactions energy: -1268.860 where: short stacking energy: -534.172 Base-Backbone interact. energy: 4.161 local terms energy: -577.347213 where: bonds (distance) C4'-P energy: -113.686 bonds (distance) P-C4' energy: -119.166 flat angles C4'-P-C4' energy: -129.115 flat angles P-C4'-P energy: -73.707 tors. eta vs tors. theta energy: -141.673 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1762.467993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.467993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.862614 (E_RNA) where: Base-Base interactions energy: -1235.972 where: short stacking energy: -514.024 Base-Backbone interact. energy: -0.592 local terms energy: -535.299160 where: bonds (distance) C4'-P energy: -93.101 bonds (distance) P-C4' energy: -110.750 flat angles C4'-P-C4' energy: -102.055 flat angles P-C4'-P energy: -74.106 tors. eta vs tors. theta energy: -155.288 Dist. restrs. and SS energy: 9.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1676.065577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.065577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.096284 (E_RNA) where: Base-Base interactions energy: -1176.091 where: short stacking energy: -482.715 Base-Backbone interact. energy: 2.214 local terms energy: -518.219565 where: bonds (distance) C4'-P energy: -112.051 bonds (distance) P-C4' energy: -98.055 flat angles C4'-P-C4' energy: -117.184 flat angles P-C4'-P energy: -61.305 tors. eta vs tors. theta energy: -129.625 Dist. restrs. and SS energy: 16.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2345.653259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.653259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.124708 (E_RNA) where: Base-Base interactions energy: -1630.744 where: short stacking energy: -737.959 Base-Backbone interact. energy: -1.387 local terms energy: -719.994339 where: bonds (distance) C4'-P energy: -126.942 bonds (distance) P-C4' energy: -124.195 flat angles C4'-P-C4' energy: -151.343 flat angles P-C4'-P energy: -98.965 tors. eta vs tors. theta energy: -218.550 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2334.694429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.694429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.964960 (E_RNA) where: Base-Base interactions energy: -1625.203 where: short stacking energy: -716.991 Base-Backbone interact. energy: 2.712 local terms energy: -720.474781 where: bonds (distance) C4'-P energy: -125.999 bonds (distance) P-C4' energy: -124.044 flat angles C4'-P-C4' energy: -158.263 flat angles P-C4'-P energy: -104.281 tors. eta vs tors. theta energy: -207.888 Dist. restrs. and SS energy: 8.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2233.985270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.985270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.759753 (E_RNA) where: Base-Base interactions energy: -1522.841 where: short stacking energy: -665.487 Base-Backbone interact. energy: 2.446 local terms energy: -719.364612 where: bonds (distance) C4'-P energy: -125.958 bonds (distance) P-C4' energy: -125.234 flat angles C4'-P-C4' energy: -144.023 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -221.216 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: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2144.957400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.596724 (E_RNA) where: Base-Base interactions energy: -1484.019 where: short stacking energy: -647.471 Base-Backbone interact. energy: -1.269 local terms energy: -665.308554 where: bonds (distance) C4'-P energy: -119.117 bonds (distance) P-C4' energy: -121.561 flat angles C4'-P-C4' energy: -149.650 flat angles P-C4'-P energy: -83.277 tors. eta vs tors. theta energy: -191.704 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2164.397063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.397063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.875036 (E_RNA) where: Base-Base interactions energy: -1485.884 where: short stacking energy: -638.258 Base-Backbone interact. energy: -2.409 local terms energy: -681.582189 where: bonds (distance) C4'-P energy: -123.178 bonds (distance) P-C4' energy: -123.972 flat angles C4'-P-C4' energy: -143.401 flat angles P-C4'-P energy: -88.574 tors. eta vs tors. theta energy: -202.457 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1987.708469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.708469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.428803 (E_RNA) where: Base-Base interactions energy: -1393.435 where: short stacking energy: -589.968 Base-Backbone interact. energy: -2.260 local terms energy: -595.733919 where: bonds (distance) C4'-P energy: -102.400 bonds (distance) P-C4' energy: -128.140 flat angles C4'-P-C4' energy: -115.047 flat angles P-C4'-P energy: -79.748 tors. eta vs tors. theta energy: -170.398 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1940.814684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.814684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.443222 (E_RNA) where: Base-Base interactions energy: -1348.214 where: short stacking energy: -566.424 Base-Backbone interact. energy: -3.788 local terms energy: -598.441481 where: bonds (distance) C4'-P energy: -100.827 bonds (distance) P-C4' energy: -112.198 flat angles C4'-P-C4' energy: -128.045 flat angles P-C4'-P energy: -80.887 tors. eta vs tors. theta energy: -176.484 Dist. restrs. and SS energy: 9.629 (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: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1865.858794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.858794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.324474 (E_RNA) where: Base-Base interactions energy: -1337.002 where: short stacking energy: -557.391 Base-Backbone interact. energy: -0.918 local terms energy: -534.404251 where: bonds (distance) C4'-P energy: -104.241 bonds (distance) P-C4' energy: -84.405 flat angles C4'-P-C4' energy: -115.447 flat angles P-C4'-P energy: -66.571 tors. eta vs tors. theta energy: -163.741 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: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1730.434534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.434534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.919614 (E_RNA) where: Base-Base interactions energy: -1197.838 where: short stacking energy: -484.961 Base-Backbone interact. energy: -1.295 local terms energy: -541.787026 where: bonds (distance) C4'-P energy: -107.447 bonds (distance) P-C4' energy: -112.594 flat angles C4'-P-C4' energy: -106.532 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -133.064 Dist. restrs. and SS energy: 10.485 (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: 397 Temperature: 1.350000 Total energy: -1626.376274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.376274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.262947 (E_RNA) where: Base-Base interactions energy: -1133.679 where: short stacking energy: -472.481 Base-Backbone interact. energy: -3.724 local terms energy: -504.859281 where: bonds (distance) C4'-P energy: -84.770 bonds (distance) P-C4' energy: -99.461 flat angles C4'-P-C4' energy: -122.316 flat angles P-C4'-P energy: -71.208 tors. eta vs tors. theta energy: -127.104 Dist. restrs. and SS energy: 15.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2331.191393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.191393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.366688 (E_RNA) where: Base-Base interactions energy: -1631.868 where: short stacking energy: -717.651 Base-Backbone interact. energy: -0.804 local terms energy: -706.694325 where: bonds (distance) C4'-P energy: -129.371 bonds (distance) P-C4' energy: -123.102 flat angles C4'-P-C4' energy: -145.723 flat angles P-C4'-P energy: -87.235 tors. eta vs tors. theta energy: -221.264 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: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2337.233566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.233566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.451818 (E_RNA) where: Base-Base interactions energy: -1638.368 where: short stacking energy: -723.561 Base-Backbone interact. energy: 0.381 local terms energy: -711.464833 where: bonds (distance) C4'-P energy: -130.343 bonds (distance) P-C4' energy: -123.669 flat angles C4'-P-C4' energy: -146.019 flat angles P-C4'-P energy: -91.455 tors. eta vs tors. theta energy: -219.979 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: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2232.603000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.603000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.510047 (E_RNA) where: Base-Base interactions energy: -1536.857 where: short stacking energy: -673.123 Base-Backbone interact. energy: 1.795 local terms energy: -709.448569 where: bonds (distance) C4'-P energy: -131.377 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -143.611 flat angles P-C4'-P energy: -94.890 tors. eta vs tors. theta energy: -202.835 Dist. restrs. and SS energy: 11.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2154.363214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.363214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.175735 (E_RNA) where: Base-Base interactions energy: -1518.848 where: short stacking energy: -636.939 Base-Backbone interact. energy: -1.048 local terms energy: -641.279667 where: bonds (distance) C4'-P energy: -118.135 bonds (distance) P-C4' energy: -106.873 flat angles C4'-P-C4' energy: -136.077 flat angles P-C4'-P energy: -96.595 tors. eta vs tors. theta energy: -183.600 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2158.058477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.058477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.105435 (E_RNA) where: Base-Base interactions energy: -1501.294 where: short stacking energy: -679.860 Base-Backbone interact. energy: -2.052 local terms energy: -659.760190 where: bonds (distance) C4'-P energy: -96.006 bonds (distance) P-C4' energy: -123.014 flat angles C4'-P-C4' energy: -146.268 flat angles P-C4'-P energy: -84.532 tors. eta vs tors. theta energy: -209.940 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2036.692745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.692745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.130242 (E_RNA) where: Base-Base interactions energy: -1432.504 where: short stacking energy: -614.841 Base-Backbone interact. energy: -0.548 local terms energy: -612.077720 where: bonds (distance) C4'-P energy: -110.744 bonds (distance) P-C4' energy: -111.110 flat angles C4'-P-C4' energy: -142.846 flat angles P-C4'-P energy: -74.092 tors. eta vs tors. theta energy: -173.285 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1939.570626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.570626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.694422 (E_RNA) where: Base-Base interactions energy: -1341.954 where: short stacking energy: -579.998 Base-Backbone interact. energy: 2.650 local terms energy: -610.390789 where: bonds (distance) C4'-P energy: -112.840 bonds (distance) P-C4' energy: -121.338 flat angles C4'-P-C4' energy: -119.181 flat angles P-C4'-P energy: -87.900 tors. eta vs tors. theta energy: -169.132 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1853.102257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.102257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.917093 (E_RNA) where: Base-Base interactions energy: -1307.229 where: short stacking energy: -548.118 Base-Backbone interact. energy: 0.260 local terms energy: -560.948121 where: bonds (distance) C4'-P energy: -111.272 bonds (distance) P-C4' energy: -109.988 flat angles C4'-P-C4' energy: -132.146 flat angles P-C4'-P energy: -61.184 tors. eta vs tors. theta energy: -146.359 Dist. restrs. and SS energy: 14.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1683.981780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.981780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.962249 (E_RNA) where: Base-Base interactions energy: -1189.707 where: short stacking energy: -506.547 Base-Backbone interact. energy: -2.135 local terms energy: -506.120892 where: bonds (distance) C4'-P energy: -88.887 bonds (distance) P-C4' energy: -95.502 flat angles C4'-P-C4' energy: -109.476 flat angles P-C4'-P energy: -72.595 tors. eta vs tors. theta energy: -139.661 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. 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: -1641.881907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.881907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.218885 (E_RNA) where: Base-Base interactions energy: -1169.144 where: short stacking energy: -465.577 Base-Backbone interact. energy: 1.067 local terms energy: -490.141215 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -113.371 flat angles C4'-P-C4' energy: -105.336 flat angles P-C4'-P energy: -47.622 tors. eta vs tors. theta energy: -117.821 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2340.705099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.705099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.229119 (E_RNA) where: Base-Base interactions energy: -1612.979 where: short stacking energy: -725.058 Base-Backbone interact. energy: -0.858 local terms energy: -735.392346 where: bonds (distance) C4'-P energy: -133.070 bonds (distance) P-C4' energy: -125.048 flat angles C4'-P-C4' energy: -154.021 flat angles P-C4'-P energy: -100.383 tors. eta vs tors. theta energy: -222.871 Dist. restrs. and SS energy: 8.524 (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: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2357.199965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.199965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.784674 (E_RNA) where: Base-Base interactions energy: -1625.881 where: short stacking energy: -716.416 Base-Backbone interact. energy: -1.483 local terms energy: -740.420325 where: bonds (distance) C4'-P energy: -130.258 bonds (distance) P-C4' energy: -132.636 flat angles C4'-P-C4' energy: -152.463 flat angles P-C4'-P energy: -104.688 tors. eta vs tors. theta energy: -220.375 Dist. restrs. and SS energy: 10.585 (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: 399 Temperature: 1.000000 Total energy: -2235.513219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.513219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.656595 (E_RNA) where: Base-Base interactions energy: -1550.749 where: short stacking energy: -684.386 Base-Backbone interact. energy: 5.461 local terms energy: -700.368958 where: bonds (distance) C4'-P energy: -124.962 bonds (distance) P-C4' energy: -127.818 flat angles C4'-P-C4' energy: -141.037 flat angles P-C4'-P energy: -89.757 tors. eta vs tors. theta energy: -216.795 Dist. restrs. and SS energy: 10.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2138.545088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.545088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.574011 (E_RNA) where: Base-Base interactions energy: -1501.452 where: short stacking energy: -654.169 Base-Backbone interact. energy: -0.463 local terms energy: -644.658613 where: bonds (distance) C4'-P energy: -116.270 bonds (distance) P-C4' energy: -102.664 flat angles C4'-P-C4' energy: -145.312 flat angles P-C4'-P energy: -86.789 tors. eta vs tors. theta energy: -193.623 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2088.996685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.996685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.487223 (E_RNA) where: Base-Base interactions energy: -1451.198 where: short stacking energy: -620.543 Base-Backbone interact. energy: -0.233 local terms energy: -641.057087 where: bonds (distance) C4'-P energy: -117.964 bonds (distance) P-C4' energy: -112.556 flat angles C4'-P-C4' energy: -133.065 flat angles P-C4'-P energy: -82.895 tors. eta vs tors. theta energy: -194.577 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1992.327478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.327478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.127825 (E_RNA) where: Base-Base interactions energy: -1385.870 where: short stacking energy: -608.456 Base-Backbone interact. energy: -2.927 local terms energy: -611.330033 where: bonds (distance) C4'-P energy: -99.097 bonds (distance) P-C4' energy: -119.856 flat angles C4'-P-C4' energy: -124.117 flat angles P-C4'-P energy: -87.299 tors. eta vs tors. theta energy: -180.961 Dist. restrs. and SS energy: 7.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1961.461199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.461199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.696448 (E_RNA) where: Base-Base interactions energy: -1367.283 where: short stacking energy: -590.663 Base-Backbone interact. energy: -1.058 local terms energy: -602.355346 where: bonds (distance) C4'-P energy: -85.624 bonds (distance) P-C4' energy: -107.545 flat angles C4'-P-C4' energy: -131.273 flat angles P-C4'-P energy: -99.362 tors. eta vs tors. theta energy: -178.551 Dist. restrs. and SS energy: 9.235 (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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1875.895185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.895185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.765593 (E_RNA) where: Base-Base interactions energy: -1298.850 where: short stacking energy: -562.644 Base-Backbone interact. energy: -1.765 local terms energy: -585.150089 where: bonds (distance) C4'-P energy: -111.828 bonds (distance) P-C4' energy: -109.276 flat angles C4'-P-C4' energy: -128.296 flat angles P-C4'-P energy: -73.358 tors. eta vs tors. theta energy: -162.393 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: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1758.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.712786 (E_RNA) where: Base-Base interactions energy: -1229.463 where: short stacking energy: -510.706 Base-Backbone interact. energy: 1.608 local terms energy: -539.857264 where: bonds (distance) C4'-P energy: -99.309 bonds (distance) P-C4' energy: -104.404 flat angles C4'-P-C4' energy: -114.443 flat angles P-C4'-P energy: -79.168 tors. eta vs tors. theta energy: -142.533 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. 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: -1682.913145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.913145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.789807 (E_RNA) where: Base-Base interactions energy: -1196.391 where: short stacking energy: -483.839 Base-Backbone interact. energy: -2.323 local terms energy: -501.075921 where: bonds (distance) C4'-P energy: -94.578 bonds (distance) P-C4' energy: -93.574 flat angles C4'-P-C4' energy: -119.690 flat angles P-C4'-P energy: -59.721 tors. eta vs tors. theta energy: -133.512 Dist. restrs. and SS energy: 16.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2382.423123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.423123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.563776 (E_RNA) where: Base-Base interactions energy: -1680.625 where: short stacking energy: -738.189 Base-Backbone interact. energy: 2.691 local terms energy: -713.629599 where: bonds (distance) C4'-P energy: -122.728 bonds (distance) P-C4' energy: -125.346 flat angles C4'-P-C4' energy: -142.030 flat angles P-C4'-P energy: -99.587 tors. eta vs tors. theta energy: -223.939 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2299.506493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.506493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.609965 (E_RNA) where: Base-Base interactions energy: -1606.915 where: short stacking energy: -718.842 Base-Backbone interact. energy: 0.439 local terms energy: -701.133839 where: bonds (distance) C4'-P energy: -119.787 bonds (distance) P-C4' energy: -127.428 flat angles C4'-P-C4' energy: -152.252 flat angles P-C4'-P energy: -89.493 tors. eta vs tors. theta energy: -212.174 Dist. restrs. and SS energy: 8.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2215.980896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.980896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.993894 (E_RNA) where: Base-Base interactions energy: -1537.089 where: short stacking energy: -695.209 Base-Backbone interact. energy: 0.360 local terms energy: -686.265343 where: bonds (distance) C4'-P energy: -124.297 bonds (distance) P-C4' energy: -112.173 flat angles C4'-P-C4' energy: -149.729 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -204.832 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2163.003475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.003475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.783538 (E_RNA) where: Base-Base interactions energy: -1495.599 where: short stacking energy: -639.929 Base-Backbone interact. energy: 0.048 local terms energy: -670.232821 where: bonds (distance) C4'-P energy: -130.439 bonds (distance) P-C4' energy: -118.895 flat angles C4'-P-C4' energy: -143.319 flat angles P-C4'-P energy: -88.524 tors. eta vs tors. theta energy: -189.056 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2118.303441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.303441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.175222 (E_RNA) where: Base-Base interactions energy: -1470.273 where: short stacking energy: -618.820 Base-Backbone interact. energy: -0.767 local terms energy: -654.135544 where: bonds (distance) C4'-P energy: -126.481 bonds (distance) P-C4' energy: -98.881 flat angles C4'-P-C4' energy: -140.856 flat angles P-C4'-P energy: -88.194 tors. eta vs tors. theta energy: -199.724 Dist. restrs. and SS energy: 6.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2019.205692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.205692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.127018 (E_RNA) where: Base-Base interactions energy: -1406.732 where: short stacking energy: -599.213 Base-Backbone interact. energy: -1.920 local terms energy: -621.475235 where: bonds (distance) C4'-P energy: -125.791 bonds (distance) P-C4' energy: -114.943 flat angles C4'-P-C4' energy: -127.029 flat angles P-C4'-P energy: -72.385 tors. eta vs tors. theta energy: -181.328 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1895.843475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.843475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.744228 (E_RNA) where: Base-Base interactions energy: -1344.686 where: short stacking energy: -562.322 Base-Backbone interact. energy: -0.597 local terms energy: -559.461680 where: bonds (distance) C4'-P energy: -95.349 bonds (distance) P-C4' energy: -116.860 flat angles C4'-P-C4' energy: -123.386 flat angles P-C4'-P energy: -65.151 tors. eta vs tors. theta energy: -158.715 Dist. restrs. and SS energy: 8.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1829.316969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.316969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.750870 (E_RNA) where: Base-Base interactions energy: -1289.962 where: short stacking energy: -549.851 Base-Backbone interact. energy: 1.974 local terms energy: -552.763348 where: bonds (distance) C4'-P energy: -99.612 bonds (distance) P-C4' energy: -114.798 flat angles C4'-P-C4' energy: -118.568 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -149.273 Dist. restrs. and SS energy: 11.434 (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: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1726.411586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.411586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.437940 (E_RNA) where: Base-Base interactions energy: -1224.809 where: short stacking energy: -517.909 Base-Backbone interact. energy: 0.097 local terms energy: -519.725507 where: bonds (distance) C4'-P energy: -95.612 bonds (distance) P-C4' energy: -112.437 flat angles C4'-P-C4' energy: -121.849 flat angles P-C4'-P energy: -56.730 tors. eta vs tors. theta energy: -133.098 Dist. restrs. and SS energy: 18.026 (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: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1651.464453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.464453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.797958 (E_RNA) where: Base-Base interactions energy: -1129.810 where: short stacking energy: -464.628 Base-Backbone interact. energy: -0.269 local terms energy: -533.718574 where: bonds (distance) C4'-P energy: -101.006 bonds (distance) P-C4' energy: -109.389 flat angles C4'-P-C4' energy: -110.927 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -136.184 Dist. restrs. and SS energy: 12.334 (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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2407.140884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.140884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.870426 (E_RNA) where: Base-Base interactions energy: -1695.204 where: short stacking energy: -737.956 Base-Backbone interact. energy: -1.798 local terms energy: -719.867826 where: bonds (distance) C4'-P energy: -123.641 bonds (distance) P-C4' energy: -135.261 flat angles C4'-P-C4' energy: -147.398 flat angles P-C4'-P energy: -95.164 tors. eta vs tors. theta energy: -218.403 Dist. restrs. and SS energy: 9.730 (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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2272.358813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.358813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.388531 (E_RNA) where: Base-Base interactions energy: -1570.205 where: short stacking energy: -705.427 Base-Backbone interact. energy: -5.924 local terms energy: -701.259354 where: bonds (distance) C4'-P energy: -116.823 bonds (distance) P-C4' energy: -119.489 flat angles C4'-P-C4' energy: -144.434 flat angles P-C4'-P energy: -96.726 tors. eta vs tors. theta energy: -223.787 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2263.815151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.815151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.141972 (E_RNA) where: Base-Base interactions energy: -1583.824 where: short stacking energy: -702.607 Base-Backbone interact. energy: -0.615 local terms energy: -685.702397 where: bonds (distance) C4'-P energy: -119.463 bonds (distance) P-C4' energy: -133.264 flat angles C4'-P-C4' energy: -133.610 flat angles P-C4'-P energy: -91.618 tors. eta vs tors. theta energy: -207.748 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: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2140.042093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.042093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.042656 (E_RNA) where: Base-Base interactions energy: -1477.587 where: short stacking energy: -650.897 Base-Backbone interact. energy: -1.692 local terms energy: -664.764449 where: bonds (distance) C4'-P energy: -120.114 bonds (distance) P-C4' energy: -122.476 flat angles C4'-P-C4' energy: -140.514 flat angles P-C4'-P energy: -87.797 tors. eta vs tors. theta energy: -193.863 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2124.508456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.508456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.968073 (E_RNA) where: Base-Base interactions energy: -1475.743 where: short stacking energy: -653.162 Base-Backbone interact. energy: 1.583 local terms energy: -656.808719 where: bonds (distance) C4'-P energy: -119.255 bonds (distance) P-C4' energy: -107.336 flat angles C4'-P-C4' energy: -141.310 flat angles P-C4'-P energy: -85.260 tors. eta vs tors. theta energy: -203.648 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1959.935349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.935349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.165898 (E_RNA) where: Base-Base interactions energy: -1397.559 where: short stacking energy: -587.631 Base-Backbone interact. energy: 1.956 local terms energy: -576.562877 where: bonds (distance) C4'-P energy: -114.444 bonds (distance) P-C4' energy: -89.557 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -168.162 Dist. restrs. and SS energy: 12.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1956.989281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.989281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.718506 (E_RNA) where: Base-Base interactions energy: -1366.890 where: short stacking energy: -564.344 Base-Backbone interact. energy: 3.158 local terms energy: -601.986416 where: bonds (distance) C4'-P energy: -97.049 bonds (distance) P-C4' energy: -118.324 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -175.476 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1832.137729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.137729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.927967 (E_RNA) where: Base-Base interactions energy: -1282.799 where: short stacking energy: -536.558 Base-Backbone interact. energy: -3.682 local terms energy: -555.446978 where: bonds (distance) C4'-P energy: -108.613 bonds (distance) P-C4' energy: -107.655 flat angles C4'-P-C4' energy: -116.302 flat angles P-C4'-P energy: -76.611 tors. eta vs tors. theta energy: -146.266 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1735.752601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.752601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.814627 (E_RNA) where: Base-Base interactions energy: -1246.190 where: short stacking energy: -486.970 Base-Backbone interact. energy: -1.862 local terms energy: -496.762848 where: bonds (distance) C4'-P energy: -100.031 bonds (distance) P-C4' energy: -96.141 flat angles C4'-P-C4' energy: -105.664 flat angles P-C4'-P energy: -68.399 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: 9.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1627.549043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.549043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.308235 (E_RNA) where: Base-Base interactions energy: -1125.143 where: short stacking energy: -475.158 Base-Backbone interact. energy: -0.794 local terms energy: -511.370544 where: bonds (distance) C4'-P energy: -100.540 bonds (distance) P-C4' energy: -110.537 flat angles C4'-P-C4' energy: -112.750 flat angles P-C4'-P energy: -72.096 tors. eta vs tors. theta energy: -115.448 Dist. restrs. and SS energy: 9.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2418.227563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.227563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.599364 (E_RNA) where: Base-Base interactions energy: -1695.080 where: short stacking energy: -731.184 Base-Backbone interact. energy: -3.186 local terms energy: -727.333691 where: bonds (distance) C4'-P energy: -124.022 bonds (distance) P-C4' energy: -135.504 flat angles C4'-P-C4' energy: -150.258 flat angles P-C4'-P energy: -98.510 tors. eta vs tors. theta energy: -219.041 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: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2256.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.937064 (E_RNA) where: Base-Base interactions energy: -1549.200 where: short stacking energy: -665.473 Base-Backbone interact. energy: -0.804 local terms energy: -710.933482 where: bonds (distance) C4'-P energy: -130.971 bonds (distance) P-C4' energy: -131.893 flat angles C4'-P-C4' energy: -138.268 flat angles P-C4'-P energy: -101.903 tors. eta vs tors. theta energy: -207.898 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: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2238.848539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.848539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.702342 (E_RNA) where: Base-Base interactions energy: -1555.147 where: short stacking energy: -683.727 Base-Backbone interact. energy: -3.466 local terms energy: -686.089873 where: bonds (distance) C4'-P energy: -126.441 bonds (distance) P-C4' energy: -111.963 flat angles C4'-P-C4' energy: -143.177 flat angles P-C4'-P energy: -97.168 tors. eta vs tors. theta energy: -207.340 Dist. restrs. and SS energy: 5.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2121.231317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.231317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.716139 (E_RNA) where: Base-Base interactions energy: -1473.028 where: short stacking energy: -641.031 Base-Backbone interact. energy: -0.402 local terms energy: -652.286248 where: bonds (distance) C4'-P energy: -102.170 bonds (distance) P-C4' energy: -131.159 flat angles C4'-P-C4' energy: -131.029 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -192.774 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2094.226536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.226536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.081756 (E_RNA) where: Base-Base interactions energy: -1457.806 where: short stacking energy: -629.373 Base-Backbone interact. energy: -1.725 local terms energy: -642.550184 where: bonds (distance) C4'-P energy: -127.965 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -117.407 flat angles P-C4'-P energy: -84.919 tors. eta vs tors. theta energy: -197.706 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1956.364532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.364532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.473432 (E_RNA) where: Base-Base interactions energy: -1393.605 where: short stacking energy: -591.827 Base-Backbone interact. energy: -1.858 local terms energy: -570.009703 where: bonds (distance) C4'-P energy: -90.510 bonds (distance) P-C4' energy: -107.595 flat angles C4'-P-C4' energy: -128.934 flat angles P-C4'-P energy: -80.018 tors. eta vs tors. theta energy: -162.952 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1895.340991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.340991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.999714 (E_RNA) where: Base-Base interactions energy: -1333.406 where: short stacking energy: -579.957 Base-Backbone interact. energy: 1.340 local terms energy: -573.933611 where: bonds (distance) C4'-P energy: -107.053 bonds (distance) P-C4' energy: -103.732 flat angles C4'-P-C4' energy: -113.965 flat angles P-C4'-P energy: -78.718 tors. eta vs tors. theta energy: -170.466 Dist. restrs. and SS energy: 10.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1834.645680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.645680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.076704 (E_RNA) where: Base-Base interactions energy: -1283.232 where: short stacking energy: -543.767 Base-Backbone interact. energy: -0.334 local terms energy: -557.511366 where: bonds (distance) C4'-P energy: -92.109 bonds (distance) P-C4' energy: -113.078 flat angles C4'-P-C4' energy: -124.027 flat angles P-C4'-P energy: -78.122 tors. eta vs tors. theta energy: -150.176 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1740.514390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.514390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.297493 (E_RNA) where: Base-Base interactions energy: -1213.799 where: short stacking energy: -511.347 Base-Backbone interact. energy: -2.286 local terms energy: -535.212057 where: bonds (distance) C4'-P energy: -98.530 bonds (distance) P-C4' energy: -115.627 flat angles C4'-P-C4' energy: -109.840 flat angles P-C4'-P energy: -81.332 tors. eta vs tors. theta energy: -129.883 Dist. restrs. and SS energy: 10.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1651.782957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.782957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.973608 (E_RNA) where: Base-Base interactions energy: -1189.728 where: short stacking energy: -457.627 Base-Backbone interact. energy: 0.175 local terms energy: -477.420605 where: bonds (distance) C4'-P energy: -87.146 bonds (distance) P-C4' energy: -89.350 flat angles C4'-P-C4' energy: -109.398 flat angles P-C4'-P energy: -70.251 tors. eta vs tors. theta energy: -121.275 Dist. restrs. and SS energy: 15.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2425.294687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.294687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.487975 (E_RNA) where: Base-Base interactions energy: -1693.912 where: short stacking energy: -713.109 Base-Backbone interact. energy: -2.031 local terms energy: -740.545664 where: bonds (distance) C4'-P energy: -139.405 bonds (distance) P-C4' energy: -137.251 flat angles C4'-P-C4' energy: -154.999 flat angles P-C4'-P energy: -92.383 tors. eta vs tors. theta energy: -216.508 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: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2315.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.537791 (E_RNA) where: Base-Base interactions energy: -1612.302 where: short stacking energy: -702.736 Base-Backbone interact. energy: -1.921 local terms energy: -712.314476 where: bonds (distance) C4'-P energy: -126.774 bonds (distance) P-C4' energy: -125.894 flat angles C4'-P-C4' energy: -149.967 flat angles P-C4'-P energy: -95.680 tors. eta vs tors. theta energy: -213.999 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2226.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.835015 (E_RNA) where: Base-Base interactions energy: -1548.054 where: short stacking energy: -676.064 Base-Backbone interact. energy: 2.163 local terms energy: -685.943793 where: bonds (distance) C4'-P energy: -115.619 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -143.608 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -209.740 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: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2113.840308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.840308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.669532 (E_RNA) where: Base-Base interactions energy: -1466.553 where: short stacking energy: -633.546 Base-Backbone interact. energy: -3.184 local terms energy: -650.933056 where: bonds (distance) C4'-P energy: -117.980 bonds (distance) P-C4' energy: -126.732 flat angles C4'-P-C4' energy: -133.538 flat angles P-C4'-P energy: -87.879 tors. eta vs tors. theta energy: -184.804 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2087.017469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.017469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.338788 (E_RNA) where: Base-Base interactions energy: -1455.428 where: short stacking energy: -603.019 Base-Backbone interact. energy: -1.876 local terms energy: -634.034410 where: bonds (distance) C4'-P energy: -116.315 bonds (distance) P-C4' energy: -109.280 flat angles C4'-P-C4' energy: -131.311 flat angles P-C4'-P energy: -84.637 tors. eta vs tors. theta energy: -192.491 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1976.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.543759 (E_RNA) where: Base-Base interactions energy: -1395.122 where: short stacking energy: -592.912 Base-Backbone interact. energy: -1.823 local terms energy: -587.598126 where: bonds (distance) C4'-P energy: -96.060 bonds (distance) P-C4' energy: -103.144 flat angles C4'-P-C4' energy: -141.275 flat angles P-C4'-P energy: -84.104 tors. eta vs tors. theta energy: -163.015 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: 7, replica: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1948.327733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.327733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.774287 (E_RNA) where: Base-Base interactions energy: -1384.836 where: short stacking energy: -601.304 Base-Backbone interact. energy: -3.295 local terms energy: -568.642698 where: bonds (distance) C4'-P energy: -108.020 bonds (distance) P-C4' energy: -97.865 flat angles C4'-P-C4' energy: -120.870 flat angles P-C4'-P energy: -75.159 tors. eta vs tors. theta energy: -166.729 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1931.490795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.490795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.302157 (E_RNA) where: Base-Base interactions energy: -1370.653 where: short stacking energy: -580.982 Base-Backbone interact. energy: -2.788 local terms energy: -563.861587 where: bonds (distance) C4'-P energy: -85.354 bonds (distance) P-C4' energy: -111.011 flat angles C4'-P-C4' energy: -127.890 flat angles P-C4'-P energy: -77.243 tors. eta vs tors. theta energy: -162.363 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1771.473379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.473379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.233918 (E_RNA) where: Base-Base interactions energy: -1245.108 where: short stacking energy: -494.926 Base-Backbone interact. energy: 0.903 local terms energy: -536.028273 where: bonds (distance) C4'-P energy: -93.894 bonds (distance) P-C4' energy: -107.743 flat angles C4'-P-C4' energy: -120.444 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -135.675 Dist. restrs. and SS energy: 8.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1629.524124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.524124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.760837 (E_RNA) where: Base-Base interactions energy: -1128.070 where: short stacking energy: -473.554 Base-Backbone interact. energy: 0.092 local terms energy: -522.782583 where: bonds (distance) C4'-P energy: -107.735 bonds (distance) P-C4' energy: -89.350 flat angles C4'-P-C4' energy: -113.225 flat angles P-C4'-P energy: -70.098 tors. eta vs tors. theta energy: -142.375 Dist. restrs. and SS energy: 21.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2411.465108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.465108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.060901 (E_RNA) where: Base-Base interactions energy: -1677.584 where: short stacking energy: -725.619 Base-Backbone interact. energy: -3.935 local terms energy: -739.541970 where: bonds (distance) C4'-P energy: -136.638 bonds (distance) P-C4' energy: -138.440 flat angles C4'-P-C4' energy: -153.536 flat angles P-C4'-P energy: -92.474 tors. eta vs tors. theta energy: -218.455 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2307.081085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.081085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.363831 (E_RNA) where: Base-Base interactions energy: -1632.081 where: short stacking energy: -712.995 Base-Backbone interact. energy: -0.183 local terms energy: -685.100175 where: bonds (distance) C4'-P energy: -123.489 bonds (distance) P-C4' energy: -108.564 flat angles C4'-P-C4' energy: -142.483 flat angles P-C4'-P energy: -98.712 tors. eta vs tors. theta energy: -211.852 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: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2245.974410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.974410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.968315 (E_RNA) where: Base-Base interactions energy: -1568.656 where: short stacking energy: -686.847 Base-Backbone interact. energy: -0.796 local terms energy: -681.516438 where: bonds (distance) C4'-P energy: -129.193 bonds (distance) P-C4' energy: -122.003 flat angles C4'-P-C4' energy: -135.964 flat angles P-C4'-P energy: -88.346 tors. eta vs tors. theta energy: -206.010 Dist. restrs. and SS energy: 4.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2150.689988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.689988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.306485 (E_RNA) where: Base-Base interactions energy: -1477.025 where: short stacking energy: -646.807 Base-Backbone interact. energy: 1.923 local terms energy: -679.203964 where: bonds (distance) C4'-P energy: -107.965 bonds (distance) P-C4' energy: -117.398 flat angles C4'-P-C4' energy: -153.043 flat angles P-C4'-P energy: -97.978 tors. eta vs tors. theta energy: -202.819 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2091.892849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.892849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.200976 (E_RNA) where: Base-Base interactions energy: -1459.249 where: short stacking energy: -638.345 Base-Backbone interact. energy: -2.645 local terms energy: -635.306395 where: bonds (distance) C4'-P energy: -119.095 bonds (distance) P-C4' energy: -118.010 flat angles C4'-P-C4' energy: -133.549 flat angles P-C4'-P energy: -76.832 tors. eta vs tors. theta energy: -187.821 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1976.700073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.700073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.280810 (E_RNA) where: Base-Base interactions energy: -1350.044 where: short stacking energy: -598.456 Base-Backbone interact. energy: -0.004 local terms energy: -636.232914 where: bonds (distance) C4'-P energy: -112.231 bonds (distance) P-C4' energy: -108.606 flat angles C4'-P-C4' energy: -140.814 flat angles P-C4'-P energy: -91.641 tors. eta vs tors. theta energy: -182.940 Dist. restrs. and SS energy: 9.581 (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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1913.077168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.077168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.251344 (E_RNA) where: Base-Base interactions energy: -1342.347 where: short stacking energy: -564.660 Base-Backbone interact. energy: 3.448 local terms energy: -581.352663 where: bonds (distance) C4'-P energy: -94.510 bonds (distance) P-C4' energy: -116.874 flat angles C4'-P-C4' energy: -122.798 flat angles P-C4'-P energy: -82.316 tors. eta vs tors. theta energy: -164.854 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1894.153810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.153810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.973627 (E_RNA) where: Base-Base interactions energy: -1321.434 where: short stacking energy: -560.018 Base-Backbone interact. energy: 3.950 local terms energy: -584.489481 where: bonds (distance) C4'-P energy: -100.604 bonds (distance) P-C4' energy: -99.329 flat angles C4'-P-C4' energy: -122.890 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -174.572 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1748.510945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.510945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.364048 (E_RNA) where: Base-Base interactions energy: -1223.684 where: short stacking energy: -504.127 Base-Backbone interact. energy: 0.488 local terms energy: -536.168005 where: bonds (distance) C4'-P energy: -106.434 bonds (distance) P-C4' energy: -90.258 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -66.587 tors. eta vs tors. theta energy: -149.515 Dist. restrs. and SS energy: 10.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1634.518936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.518936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.630303 (E_RNA) where: Base-Base interactions energy: -1161.398 where: short stacking energy: -473.917 Base-Backbone interact. energy: -2.687 local terms energy: -485.544769 where: bonds (distance) C4'-P energy: -108.626 bonds (distance) P-C4' energy: -100.184 flat angles C4'-P-C4' energy: -96.523 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -117.129 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2378.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.331214 (E_RNA) where: Base-Base interactions energy: -1668.103 where: short stacking energy: -720.038 Base-Backbone interact. energy: -2.168 local terms energy: -719.059780 where: bonds (distance) C4'-P energy: -125.344 bonds (distance) P-C4' energy: -121.342 flat angles C4'-P-C4' energy: -138.982 flat angles P-C4'-P energy: -110.480 tors. eta vs tors. theta energy: -222.913 Dist. restrs. and SS energy: 10.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2325.871076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.871076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.898313 (E_RNA) where: Base-Base interactions energy: -1626.617 where: short stacking energy: -711.989 Base-Backbone interact. energy: -2.141 local terms energy: -708.140388 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -134.586 flat angles C4'-P-C4' energy: -144.110 flat angles P-C4'-P energy: -94.344 tors. eta vs tors. theta energy: -217.905 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2254.892804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.892804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.798260 (E_RNA) where: Base-Base interactions energy: -1557.556 where: short stacking energy: -689.957 Base-Backbone interact. energy: -1.727 local terms energy: -700.516031 where: bonds (distance) C4'-P energy: -118.408 bonds (distance) P-C4' energy: -121.250 flat angles C4'-P-C4' energy: -139.016 flat angles P-C4'-P energy: -108.848 tors. eta vs tors. theta energy: -212.994 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2135.161539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.161539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.399741 (E_RNA) where: Base-Base interactions energy: -1473.370 where: short stacking energy: -646.713 Base-Backbone interact. energy: 2.345 local terms energy: -668.374226 where: bonds (distance) C4'-P energy: -130.985 bonds (distance) P-C4' energy: -118.628 flat angles C4'-P-C4' energy: -141.493 flat angles P-C4'-P energy: -79.326 tors. eta vs tors. theta energy: -197.943 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2094.902234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.902234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.310662 (E_RNA) where: Base-Base interactions energy: -1428.417 where: short stacking energy: -648.893 Base-Backbone interact. energy: -2.910 local terms energy: -667.983499 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -105.751 flat angles C4'-P-C4' energy: -144.413 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -207.342 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1956.768032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.768032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.492006 (E_RNA) where: Base-Base interactions energy: -1369.413 where: short stacking energy: -576.139 Base-Backbone interact. energy: -0.183 local terms energy: -597.895837 where: bonds (distance) C4'-P energy: -105.681 bonds (distance) P-C4' energy: -111.591 flat angles C4'-P-C4' energy: -127.295 flat angles P-C4'-P energy: -90.371 tors. eta vs tors. theta energy: -162.958 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1866.851894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.851894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.136337 (E_RNA) where: Base-Base interactions energy: -1305.546 where: short stacking energy: -573.490 Base-Backbone interact. energy: 1.741 local terms energy: -568.330860 where: bonds (distance) C4'-P energy: -98.694 bonds (distance) P-C4' energy: -109.664 flat angles C4'-P-C4' energy: -128.754 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -157.065 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: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -1880.885655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.885655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.212855 (E_RNA) where: Base-Base interactions energy: -1312.509 where: short stacking energy: -560.635 Base-Backbone interact. energy: 6.618 local terms energy: -582.321906 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -103.157 flat angles C4'-P-C4' energy: -134.779 flat angles P-C4'-P energy: -91.653 tors. eta vs tors. theta energy: -164.594 Dist. restrs. and SS energy: 7.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1755.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.830166 (E_RNA) where: Base-Base interactions energy: -1236.903 where: short stacking energy: -529.518 Base-Backbone interact. energy: 0.160 local terms energy: -533.087373 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -102.704 flat angles C4'-P-C4' energy: -117.675 flat angles P-C4'-P energy: -71.025 tors. eta vs tors. theta energy: -169.894 Dist. restrs. and SS energy: 13.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1656.427335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.427335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.590558 (E_RNA) where: Base-Base interactions energy: -1144.003 where: short stacking energy: -482.478 Base-Backbone interact. energy: -3.198 local terms energy: -526.389335 where: bonds (distance) C4'-P energy: -91.678 bonds (distance) P-C4' energy: -105.284 flat angles C4'-P-C4' energy: -110.386 flat angles P-C4'-P energy: -75.936 tors. eta vs tors. theta energy: -143.105 Dist. restrs. and SS energy: 17.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2344.674219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.674219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.769972 (E_RNA) where: Base-Base interactions energy: -1611.591 where: short stacking energy: -689.366 Base-Backbone interact. energy: -0.859 local terms energy: -740.320436 where: bonds (distance) C4'-P energy: -148.240 bonds (distance) P-C4' energy: -126.063 flat angles C4'-P-C4' energy: -148.588 flat angles P-C4'-P energy: -105.287 tors. eta vs tors. theta energy: -212.143 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2355.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.934297 (E_RNA) where: Base-Base interactions energy: -1650.439 where: short stacking energy: -734.545 Base-Backbone interact. energy: -4.090 local terms energy: -711.405296 where: bonds (distance) C4'-P energy: -132.866 bonds (distance) P-C4' energy: -120.335 flat angles C4'-P-C4' energy: -151.470 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -221.743 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: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2250.011146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.011146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.650626 (E_RNA) where: Base-Base interactions energy: -1564.598 where: short stacking energy: -691.608 Base-Backbone interact. energy: -0.062 local terms energy: -688.990638 where: bonds (distance) C4'-P energy: -133.891 bonds (distance) P-C4' energy: -103.559 flat angles C4'-P-C4' energy: -147.764 flat angles P-C4'-P energy: -97.311 tors. eta vs tors. theta energy: -206.465 Dist. restrs. and SS energy: 3.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2148.592788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.592788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.410815 (E_RNA) where: Base-Base interactions energy: -1494.038 where: short stacking energy: -634.488 Base-Backbone interact. energy: -1.774 local terms energy: -660.598847 where: bonds (distance) C4'-P energy: -109.177 bonds (distance) P-C4' energy: -108.995 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -96.689 tors. eta vs tors. theta energy: -196.556 Dist. restrs. and SS energy: 7.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2080.468784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.468784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.391782 (E_RNA) where: Base-Base interactions energy: -1448.274 where: short stacking energy: -633.639 Base-Backbone interact. energy: -2.444 local terms energy: -636.673140 where: bonds (distance) C4'-P energy: -97.555 bonds (distance) P-C4' energy: -101.093 flat angles C4'-P-C4' energy: -150.235 flat angles P-C4'-P energy: -91.101 tors. eta vs tors. theta energy: -196.689 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: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1991.268884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.268884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.313097 (E_RNA) where: Base-Base interactions energy: -1367.184 where: short stacking energy: -590.212 Base-Backbone interact. energy: -3.141 local terms energy: -628.987546 where: bonds (distance) C4'-P energy: -114.939 bonds (distance) P-C4' energy: -97.563 flat angles C4'-P-C4' energy: -132.351 flat angles P-C4'-P energy: -99.789 tors. eta vs tors. theta energy: -184.345 Dist. restrs. and SS energy: 8.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1902.744550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.744550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.557817 (E_RNA) where: Base-Base interactions energy: -1347.004 where: short stacking energy: -571.957 Base-Backbone interact. energy: 0.577 local terms energy: -565.130924 where: bonds (distance) C4'-P energy: -93.560 bonds (distance) P-C4' energy: -105.659 flat angles C4'-P-C4' energy: -127.371 flat angles P-C4'-P energy: -74.109 tors. eta vs tors. theta energy: -164.432 Dist. restrs. and SS energy: 8.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1872.350104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.350104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.385601 (E_RNA) where: Base-Base interactions energy: -1301.045 where: short stacking energy: -563.074 Base-Backbone interact. energy: 0.353 local terms energy: -579.693190 where: bonds (distance) C4'-P energy: -91.012 bonds (distance) P-C4' energy: -111.410 flat angles C4'-P-C4' energy: -141.332 flat angles P-C4'-P energy: -72.267 tors. eta vs tors. theta energy: -163.672 Dist. restrs. and SS energy: 8.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1660.301822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.301822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.730196 (E_RNA) where: Base-Base interactions energy: -1158.973 where: short stacking energy: -508.268 Base-Backbone interact. energy: 1.990 local terms energy: -520.747026 where: bonds (distance) C4'-P energy: -87.548 bonds (distance) P-C4' energy: -96.376 flat angles C4'-P-C4' energy: -128.413 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -143.648 Dist. restrs. and SS energy: 17.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1701.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.542069 (E_RNA) where: Base-Base interactions energy: -1172.491 where: short stacking energy: -491.336 Base-Backbone interact. energy: -1.343 local terms energy: -538.707359 where: bonds (distance) C4'-P energy: -104.682 bonds (distance) P-C4' energy: -103.313 flat angles C4'-P-C4' energy: -120.239 flat angles P-C4'-P energy: -60.034 tors. eta vs tors. theta energy: -150.440 Dist. restrs. and SS energy: 11.008 (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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2366.668581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.668581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.776727 (E_RNA) where: Base-Base interactions energy: -1633.099 where: short stacking energy: -716.786 Base-Backbone interact. energy: -1.556 local terms energy: -736.121353 where: bonds (distance) C4'-P energy: -130.869 bonds (distance) P-C4' energy: -134.343 flat angles C4'-P-C4' energy: -155.093 flat angles P-C4'-P energy: -109.764 tors. eta vs tors. theta energy: -206.052 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2358.957962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.957962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.622010 (E_RNA) where: Base-Base interactions energy: -1661.612 where: short stacking energy: -730.309 Base-Backbone interact. energy: 2.296 local terms energy: -710.305452 where: bonds (distance) C4'-P energy: -130.573 bonds (distance) P-C4' energy: -121.058 flat angles C4'-P-C4' energy: -148.387 flat angles P-C4'-P energy: -90.620 tors. eta vs tors. theta energy: -219.667 Dist. restrs. and SS energy: 10.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2192.699965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.699965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.005027 (E_RNA) where: Base-Base interactions energy: -1544.515 where: short stacking energy: -665.291 Base-Backbone interact. energy: -1.022 local terms energy: -656.468230 where: bonds (distance) C4'-P energy: -104.966 bonds (distance) P-C4' energy: -119.643 flat angles C4'-P-C4' energy: -129.082 flat angles P-C4'-P energy: -98.397 tors. eta vs tors. theta energy: -204.381 Dist. restrs. and SS energy: 9.305 (S_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: 407 Temperature: 1.050000 Total energy: -2129.489187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.487196 (E_RNA) where: Base-Base interactions energy: -1460.762 where: short stacking energy: -637.327 Base-Backbone interact. energy: 3.525 local terms energy: -682.250024 where: bonds (distance) C4'-P energy: -129.454 bonds (distance) P-C4' energy: -119.357 flat angles C4'-P-C4' energy: -144.211 flat angles P-C4'-P energy: -93.235 tors. eta vs tors. theta energy: -195.992 Dist. restrs. and SS energy: 9.998 (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: 407 Temperature: 1.100000 Total energy: -2131.874450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.874450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.775686 (E_RNA) where: Base-Base interactions energy: -1474.172 where: short stacking energy: -633.591 Base-Backbone interact. energy: -1.766 local terms energy: -662.837508 where: bonds (distance) C4'-P energy: -102.570 bonds (distance) P-C4' energy: -119.703 flat angles C4'-P-C4' energy: -148.984 flat angles P-C4'-P energy: -88.147 tors. eta vs tors. theta energy: -203.434 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1989.373922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.373922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.346366 (E_RNA) where: Base-Base interactions energy: -1361.762 where: short stacking energy: -609.471 Base-Backbone interact. energy: 3.845 local terms energy: -638.430011 where: bonds (distance) C4'-P energy: -111.599 bonds (distance) P-C4' energy: -122.283 flat angles C4'-P-C4' energy: -131.819 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -178.286 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1904.490387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.490387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.065958 (E_RNA) where: Base-Base interactions energy: -1356.237 where: short stacking energy: -559.798 Base-Backbone interact. energy: 8.377 local terms energy: -570.205735 where: bonds (distance) C4'-P energy: -109.461 bonds (distance) P-C4' energy: -121.569 flat angles C4'-P-C4' energy: -118.463 flat angles P-C4'-P energy: -60.418 tors. eta vs tors. theta energy: -160.296 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: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1879.291506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.291506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.192091 (E_RNA) where: Base-Base interactions energy: -1306.346 where: short stacking energy: -559.261 Base-Backbone interact. energy: 1.499 local terms energy: -589.344376 where: bonds (distance) C4'-P energy: -104.864 bonds (distance) P-C4' energy: -108.490 flat angles C4'-P-C4' energy: -128.417 flat angles P-C4'-P energy: -75.805 tors. eta vs tors. theta energy: -171.768 Dist. restrs. and SS energy: 14.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1670.717083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.717083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.792285 (E_RNA) where: Base-Base interactions energy: -1134.504 where: short stacking energy: -471.926 Base-Backbone interact. energy: -0.454 local terms energy: -550.834361 where: bonds (distance) C4'-P energy: -109.441 bonds (distance) P-C4' energy: -108.545 flat angles C4'-P-C4' energy: -125.818 flat angles P-C4'-P energy: -78.177 tors. eta vs tors. theta energy: -128.854 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1660.615546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.615546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.495731 (E_RNA) where: Base-Base interactions energy: -1180.089 where: short stacking energy: -516.909 Base-Backbone interact. energy: -1.693 local terms energy: -490.714235 where: bonds (distance) C4'-P energy: -98.111 bonds (distance) P-C4' energy: -95.312 flat angles C4'-P-C4' energy: -103.595 flat angles P-C4'-P energy: -62.057 tors. eta vs tors. theta energy: -131.639 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2387.903627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.903627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.512327 (E_RNA) where: Base-Base interactions energy: -1664.726 where: short stacking energy: -726.049 Base-Backbone interact. energy: -5.640 local terms energy: -726.146419 where: bonds (distance) C4'-P energy: -127.981 bonds (distance) P-C4' energy: -130.479 flat angles C4'-P-C4' energy: -141.718 flat angles P-C4'-P energy: -99.878 tors. eta vs tors. theta energy: -226.091 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: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2350.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.042062 (E_RNA) where: Base-Base interactions energy: -1639.039 where: short stacking energy: -714.406 Base-Backbone interact. energy: -0.654 local terms energy: -719.349914 where: bonds (distance) C4'-P energy: -115.769 bonds (distance) P-C4' energy: -137.431 flat angles C4'-P-C4' energy: -149.338 flat angles P-C4'-P energy: -95.065 tors. eta vs tors. theta energy: -221.746 Dist. restrs. and SS energy: 8.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2236.691432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.282436 (E_RNA) where: Base-Base interactions energy: -1564.914 where: short stacking energy: -685.130 Base-Backbone interact. energy: -2.840 local terms energy: -678.529082 where: bonds (distance) C4'-P energy: -109.478 bonds (distance) P-C4' energy: -130.824 flat angles C4'-P-C4' energy: -137.197 flat angles P-C4'-P energy: -90.481 tors. eta vs tors. theta energy: -210.548 Dist. restrs. and SS energy: 9.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2151.440624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.440624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.121453 (E_RNA) where: Base-Base interactions energy: -1502.555 where: short stacking energy: -682.331 Base-Backbone interact. energy: -1.887 local terms energy: -653.678512 where: bonds (distance) C4'-P energy: -114.218 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -135.092 flat angles P-C4'-P energy: -81.077 tors. eta vs tors. theta energy: -201.205 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2125.417702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.417702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.096940 (E_RNA) where: Base-Base interactions energy: -1486.870 where: short stacking energy: -660.060 Base-Backbone interact. energy: -0.101 local terms energy: -648.126058 where: bonds (distance) C4'-P energy: -122.137 bonds (distance) P-C4' energy: -113.181 flat angles C4'-P-C4' energy: -134.483 flat angles P-C4'-P energy: -87.112 tors. eta vs tors. theta energy: -191.213 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2004.509525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.509525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.616307 (E_RNA) where: Base-Base interactions energy: -1411.419 where: short stacking energy: -594.761 Base-Backbone interact. energy: -0.487 local terms energy: -602.710402 where: bonds (distance) C4'-P energy: -110.654 bonds (distance) P-C4' energy: -106.257 flat angles C4'-P-C4' energy: -144.788 flat angles P-C4'-P energy: -74.181 tors. eta vs tors. theta energy: -166.830 Dist. restrs. and SS energy: 10.107 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1938.374789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.374789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.528745 (E_RNA) where: Base-Base interactions energy: -1341.193 where: short stacking energy: -575.927 Base-Backbone interact. energy: 5.084 local terms energy: -616.419771 where: bonds (distance) C4'-P energy: -105.966 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -132.695 flat angles P-C4'-P energy: -78.974 tors. eta vs tors. theta energy: -181.230 Dist. restrs. and SS energy: 14.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1912.796832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.796832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.691491 (E_RNA) where: Base-Base interactions energy: -1308.509 where: short stacking energy: -556.205 Base-Backbone interact. energy: -1.199 local terms energy: -610.983473 where: bonds (distance) C4'-P energy: -117.518 bonds (distance) P-C4' energy: -120.822 flat angles C4'-P-C4' energy: -121.636 flat angles P-C4'-P energy: -92.352 tors. eta vs tors. theta energy: -158.656 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1770.961963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.961963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.701771 (E_RNA) where: Base-Base interactions energy: -1248.993 where: short stacking energy: -515.484 Base-Backbone interact. energy: 1.380 local terms energy: -538.089370 where: bonds (distance) C4'-P energy: -90.219 bonds (distance) P-C4' energy: -107.166 flat angles C4'-P-C4' energy: -124.043 flat angles P-C4'-P energy: -65.224 tors. eta vs tors. theta energy: -151.439 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1615.357427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.357427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.631272 (E_RNA) where: Base-Base interactions energy: -1166.445 where: short stacking energy: -477.355 Base-Backbone interact. energy: 10.567 local terms energy: -472.753475 where: bonds (distance) C4'-P energy: -101.146 bonds (distance) P-C4' energy: -103.847 flat angles C4'-P-C4' energy: -98.311 flat angles P-C4'-P energy: -59.895 tors. eta vs tors. theta energy: -109.554 Dist. restrs. and SS energy: 13.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2391.232155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.232155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.015014 (E_RNA) where: Base-Base interactions energy: -1685.529 where: short stacking energy: -731.720 Base-Backbone interact. energy: -4.019 local terms energy: -710.466925 where: bonds (distance) C4'-P energy: -107.800 bonds (distance) P-C4' energy: -125.680 flat angles C4'-P-C4' energy: -158.802 flat angles P-C4'-P energy: -99.765 tors. eta vs tors. theta energy: -218.420 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2353.916661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.916661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.821827 (E_RNA) where: Base-Base interactions energy: -1635.168 where: short stacking energy: -730.557 Base-Backbone interact. energy: -2.315 local terms energy: -726.338789 where: bonds (distance) C4'-P energy: -131.946 bonds (distance) P-C4' energy: -117.437 flat angles C4'-P-C4' energy: -145.755 flat angles P-C4'-P energy: -105.260 tors. eta vs tors. theta energy: -225.940 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2260.597247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.597247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.563942 (E_RNA) where: Base-Base interactions energy: -1588.762 where: short stacking energy: -700.981 Base-Backbone interact. energy: -1.731 local terms energy: -676.070623 where: bonds (distance) C4'-P energy: -113.654 bonds (distance) P-C4' energy: -114.471 flat angles C4'-P-C4' energy: -152.419 flat angles P-C4'-P energy: -72.636 tors. eta vs tors. theta energy: -222.891 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2186.337708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.337708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.758124 (E_RNA) where: Base-Base interactions energy: -1536.605 where: short stacking energy: -665.750 Base-Backbone interact. energy: 1.320 local terms energy: -661.472714 where: bonds (distance) C4'-P energy: -100.460 bonds (distance) P-C4' energy: -111.963 flat angles C4'-P-C4' energy: -142.859 flat angles P-C4'-P energy: -107.500 tors. eta vs tors. theta energy: -198.691 Dist. restrs. and SS energy: 10.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2147.229339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.229339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.529128 (E_RNA) where: Base-Base interactions energy: -1491.294 where: short stacking energy: -656.287 Base-Backbone interact. energy: -2.461 local terms energy: -659.774355 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -117.451 flat angles C4'-P-C4' energy: -138.942 flat angles P-C4'-P energy: -87.438 tors. eta vs tors. theta energy: -200.080 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1972.006267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.006267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.286809 (E_RNA) where: Base-Base interactions energy: -1356.609 where: short stacking energy: -573.779 Base-Backbone interact. energy: 0.143 local terms energy: -622.820383 where: bonds (distance) C4'-P energy: -115.153 bonds (distance) P-C4' energy: -111.423 flat angles C4'-P-C4' energy: -125.966 flat angles P-C4'-P energy: -89.742 tors. eta vs tors. theta energy: -180.535 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1951.678428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.678428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.057080 (E_RNA) where: Base-Base interactions energy: -1361.895 where: short stacking energy: -599.264 Base-Backbone interact. energy: 0.696 local terms energy: -601.857934 where: bonds (distance) C4'-P energy: -95.139 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -124.872 flat angles P-C4'-P energy: -96.904 tors. eta vs tors. theta energy: -177.429 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1856.438381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.438381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.829437 (E_RNA) where: Base-Base interactions energy: -1294.851 where: short stacking energy: -573.242 Base-Backbone interact. energy: 0.133 local terms energy: -571.111971 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -111.284 flat angles C4'-P-C4' energy: -115.494 flat angles P-C4'-P energy: -84.706 tors. eta vs tors. theta energy: -153.683 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: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1750.592123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.592123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.450028 (E_RNA) where: Base-Base interactions energy: -1201.595 where: short stacking energy: -506.294 Base-Backbone interact. energy: 0.189 local terms energy: -561.044138 where: bonds (distance) C4'-P energy: -126.361 bonds (distance) P-C4' energy: -108.290 flat angles C4'-P-C4' energy: -119.981 flat angles P-C4'-P energy: -59.369 tors. eta vs tors. theta energy: -147.042 Dist. restrs. and SS energy: 11.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1583.972678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.972678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.124992 (E_RNA) where: Base-Base interactions energy: -1124.662 where: short stacking energy: -461.423 Base-Backbone interact. energy: 8.070 local terms energy: -484.533617 where: bonds (distance) C4'-P energy: -99.138 bonds (distance) P-C4' energy: -113.767 flat angles C4'-P-C4' energy: -104.039 flat angles P-C4'-P energy: -54.287 tors. eta vs tors. theta energy: -113.304 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2378.529500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.529500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.656329 (E_RNA) where: Base-Base interactions energy: -1666.386 where: short stacking energy: -707.035 Base-Backbone interact. energy: -3.948 local terms energy: -717.322854 where: bonds (distance) C4'-P energy: -117.886 bonds (distance) P-C4' energy: -121.583 flat angles C4'-P-C4' energy: -154.149 flat angles P-C4'-P energy: -105.546 tors. eta vs tors. theta energy: -218.159 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2294.102826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.102826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.788682 (E_RNA) where: Base-Base interactions energy: -1594.901 where: short stacking energy: -717.178 Base-Backbone interact. energy: -2.549 local terms energy: -705.338068 where: bonds (distance) C4'-P energy: -121.643 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -143.252 flat angles P-C4'-P energy: -94.731 tors. eta vs tors. theta energy: -220.410 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2227.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.507569 (E_RNA) where: Base-Base interactions energy: -1553.953 where: short stacking energy: -672.668 Base-Backbone interact. energy: -1.713 local terms energy: -675.841090 where: bonds (distance) C4'-P energy: -123.030 bonds (distance) P-C4' energy: -118.008 flat angles C4'-P-C4' energy: -134.538 flat angles P-C4'-P energy: -90.469 tors. eta vs tors. theta energy: -209.796 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2166.752657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.752657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.201785 (E_RNA) where: Base-Base interactions energy: -1493.561 where: short stacking energy: -650.937 Base-Backbone interact. energy: -0.224 local terms energy: -682.417100 where: bonds (distance) C4'-P energy: -123.799 bonds (distance) P-C4' energy: -121.701 flat angles C4'-P-C4' energy: -148.358 flat angles P-C4'-P energy: -88.776 tors. eta vs tors. theta energy: -199.782 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2114.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.543312 (E_RNA) where: Base-Base interactions energy: -1468.457 where: short stacking energy: -607.253 Base-Backbone interact. energy: -0.985 local terms energy: -652.101338 where: bonds (distance) C4'-P energy: -109.063 bonds (distance) P-C4' energy: -127.044 flat angles C4'-P-C4' energy: -128.100 flat angles P-C4'-P energy: -99.158 tors. eta vs tors. theta energy: -188.736 Dist. restrs. and SS energy: 6.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1977.464348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.464348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.310160 (E_RNA) where: Base-Base interactions energy: -1363.345 where: short stacking energy: -613.868 Base-Backbone interact. energy: 2.765 local terms energy: -622.730181 where: bonds (distance) C4'-P energy: -108.123 bonds (distance) P-C4' energy: -122.596 flat angles C4'-P-C4' energy: -129.489 flat angles P-C4'-P energy: -85.786 tors. eta vs tors. theta energy: -176.736 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1892.583657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.583657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.426082 (E_RNA) where: Base-Base interactions energy: -1332.572 where: short stacking energy: -570.985 Base-Backbone interact. energy: 0.499 local terms energy: -568.352890 where: bonds (distance) C4'-P energy: -87.477 bonds (distance) P-C4' energy: -92.364 flat angles C4'-P-C4' energy: -141.369 flat angles P-C4'-P energy: -84.280 tors. eta vs tors. theta energy: -162.862 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1898.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.642959 (E_RNA) where: Base-Base interactions energy: -1328.483 where: short stacking energy: -570.758 Base-Backbone interact. energy: -2.850 local terms energy: -570.309645 where: bonds (distance) C4'-P energy: -98.515 bonds (distance) P-C4' energy: -91.495 flat angles C4'-P-C4' energy: -132.159 flat angles P-C4'-P energy: -81.245 tors. eta vs tors. theta energy: -166.895 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1739.972344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.972344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.032813 (E_RNA) where: Base-Base interactions energy: -1189.967 where: short stacking energy: -494.899 Base-Backbone interact. energy: -2.343 local terms energy: -561.722937 where: bonds (distance) C4'-P energy: -113.796 bonds (distance) P-C4' energy: -118.183 flat angles C4'-P-C4' energy: -112.414 flat angles P-C4'-P energy: -73.636 tors. eta vs tors. theta energy: -143.694 Dist. restrs. and SS energy: 14.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1619.830046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.830046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.346149 (E_RNA) where: Base-Base interactions energy: -1142.041 where: short stacking energy: -478.773 Base-Backbone interact. energy: -4.536 local terms energy: -496.769292 where: bonds (distance) C4'-P energy: -92.004 bonds (distance) P-C4' energy: -115.019 flat angles C4'-P-C4' energy: -125.418 flat angles P-C4'-P energy: -62.728 tors. eta vs tors. theta energy: -101.601 Dist. restrs. and SS energy: 23.516 (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: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2384.317105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.317105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.262067 (E_RNA) where: Base-Base interactions energy: -1667.644 where: short stacking energy: -715.096 Base-Backbone interact. energy: -2.186 local terms energy: -727.432488 where: bonds (distance) C4'-P energy: -125.849 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -152.621 flat angles P-C4'-P energy: -100.756 tors. eta vs tors. theta energy: -222.579 Dist. restrs. and SS energy: 12.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2291.261876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.261876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.796105 (E_RNA) where: Base-Base interactions energy: -1589.554 where: short stacking energy: -695.315 Base-Backbone interact. energy: -1.672 local terms energy: -709.570462 where: bonds (distance) C4'-P energy: -128.958 bonds (distance) P-C4' energy: -129.262 flat angles C4'-P-C4' energy: -138.990 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -209.201 Dist. restrs. and SS energy: 9.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2216.962424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.962424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.037205 (E_RNA) where: Base-Base interactions energy: -1574.412 where: short stacking energy: -663.114 Base-Backbone interact. energy: -0.657 local terms energy: -647.968689 where: bonds (distance) C4'-P energy: -110.012 bonds (distance) P-C4' energy: -121.847 flat angles C4'-P-C4' energy: -133.649 flat angles P-C4'-P energy: -88.493 tors. eta vs tors. theta energy: -193.968 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2193.835547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.835547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.647028 (E_RNA) where: Base-Base interactions energy: -1520.252 where: short stacking energy: -677.206 Base-Backbone interact. energy: -1.672 local terms energy: -677.723224 where: bonds (distance) C4'-P energy: -106.700 bonds (distance) P-C4' energy: -119.296 flat angles C4'-P-C4' energy: -144.750 flat angles P-C4'-P energy: -94.666 tors. eta vs tors. theta energy: -212.311 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2111.077866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.077866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.772222 (E_RNA) where: Base-Base interactions energy: -1476.199 where: short stacking energy: -621.794 Base-Backbone interact. energy: -1.729 local terms energy: -638.844846 where: bonds (distance) C4'-P energy: -102.667 bonds (distance) P-C4' energy: -134.346 flat angles C4'-P-C4' energy: -122.027 flat angles P-C4'-P energy: -95.012 tors. eta vs tors. theta energy: -184.794 Dist. restrs. and SS energy: 5.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1935.973637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.945168 (E_RNA) where: Base-Base interactions energy: -1361.469 where: short stacking energy: -567.865 Base-Backbone interact. energy: -0.362 local terms energy: -581.114322 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -101.557 flat angles C4'-P-C4' energy: -132.927 flat angles P-C4'-P energy: -82.564 tors. eta vs tors. theta energy: -161.206 Dist. restrs. and SS energy: 6.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1927.772389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.772389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.974779 (E_RNA) where: Base-Base interactions energy: -1329.381 where: short stacking energy: -573.561 Base-Backbone interact. energy: -2.311 local terms energy: -605.282775 where: bonds (distance) C4'-P energy: -112.346 bonds (distance) P-C4' energy: -107.202 flat angles C4'-P-C4' energy: -135.029 flat angles P-C4'-P energy: -84.758 tors. eta vs tors. theta energy: -165.948 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1908.382046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.382046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.480128 (E_RNA) where: Base-Base interactions energy: -1324.156 where: short stacking energy: -563.069 Base-Backbone interact. energy: -0.561 local terms energy: -587.763834 where: bonds (distance) C4'-P energy: -119.485 bonds (distance) P-C4' energy: -103.822 flat angles C4'-P-C4' energy: -111.788 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -177.240 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1794.223741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.223741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.229350 (E_RNA) where: Base-Base interactions energy: -1266.455 where: short stacking energy: -520.246 Base-Backbone interact. energy: 3.891 local terms energy: -545.664966 where: bonds (distance) C4'-P energy: -110.395 bonds (distance) P-C4' energy: -94.770 flat angles C4'-P-C4' energy: -127.881 flat angles P-C4'-P energy: -56.269 tors. eta vs tors. theta energy: -156.351 Dist. restrs. and SS energy: 14.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1574.079577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.079577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.912592 (E_RNA) where: Base-Base interactions energy: -1116.130 where: short stacking energy: -452.721 Base-Backbone interact. energy: 1.529 local terms energy: -480.310826 where: bonds (distance) C4'-P energy: -111.311 bonds (distance) P-C4' energy: -103.635 flat angles C4'-P-C4' energy: -109.686 flat angles P-C4'-P energy: -47.963 tors. eta vs tors. theta energy: -107.716 Dist. restrs. and SS energy: 20.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2377.901385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.901385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.215331 (E_RNA) where: Base-Base interactions energy: -1660.230 where: short stacking energy: -730.644 Base-Backbone interact. energy: -2.998 local terms energy: -727.987364 where: bonds (distance) C4'-P energy: -131.825 bonds (distance) P-C4' energy: -124.130 flat angles C4'-P-C4' energy: -144.762 flat angles P-C4'-P energy: -108.250 tors. eta vs tors. theta energy: -219.020 Dist. restrs. and SS energy: 13.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2304.119585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.119585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.168280 (E_RNA) where: Base-Base interactions energy: -1593.169 where: short stacking energy: -692.732 Base-Backbone interact. energy: -1.972 local terms energy: -715.027290 where: bonds (distance) C4'-P energy: -121.453 bonds (distance) P-C4' energy: -132.167 flat angles C4'-P-C4' energy: -150.555 flat angles P-C4'-P energy: -92.778 tors. eta vs tors. theta energy: -218.073 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2240.879614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.879614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.353394 (E_RNA) where: Base-Base interactions energy: -1511.900 where: short stacking energy: -655.310 Base-Backbone interact. energy: -0.498 local terms energy: -732.955414 where: bonds (distance) C4'-P energy: -122.539 bonds (distance) P-C4' energy: -144.520 flat angles C4'-P-C4' energy: -150.557 flat angles P-C4'-P energy: -98.073 tors. eta vs tors. theta energy: -217.266 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: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2193.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.878793 (E_RNA) where: Base-Base interactions energy: -1522.968 where: short stacking energy: -661.705 Base-Backbone interact. energy: -2.169 local terms energy: -675.741617 where: bonds (distance) C4'-P energy: -99.468 bonds (distance) P-C4' energy: -130.797 flat angles C4'-P-C4' energy: -138.185 flat angles P-C4'-P energy: -99.606 tors. eta vs tors. theta energy: -207.685 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: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2100.017803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.017803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.808610 (E_RNA) where: Base-Base interactions energy: -1467.924 where: short stacking energy: -611.069 Base-Backbone interact. energy: 2.292 local terms energy: -642.176533 where: bonds (distance) C4'-P energy: -99.075 bonds (distance) P-C4' energy: -138.039 flat angles C4'-P-C4' energy: -135.561 flat angles P-C4'-P energy: -86.757 tors. eta vs tors. theta energy: -182.746 Dist. restrs. and SS energy: 7.791 (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: 412 Temperature: 1.150000 Total energy: -1962.751763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.751763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.042019 (E_RNA) where: Base-Base interactions energy: -1369.980 where: short stacking energy: -568.416 Base-Backbone interact. energy: 0.843 local terms energy: -597.905807 where: bonds (distance) C4'-P energy: -106.691 bonds (distance) P-C4' energy: -121.699 flat angles C4'-P-C4' energy: -123.627 flat angles P-C4'-P energy: -81.733 tors. eta vs tors. theta energy: -164.156 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1970.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.344634 (E_RNA) where: Base-Base interactions energy: -1373.599 where: short stacking energy: -581.475 Base-Backbone interact. energy: -0.742 local terms energy: -604.003552 where: bonds (distance) C4'-P energy: -99.091 bonds (distance) P-C4' energy: -115.782 flat angles C4'-P-C4' energy: -120.221 flat angles P-C4'-P energy: -89.970 tors. eta vs tors. theta energy: -178.940 Dist. restrs. and SS energy: 7.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1899.487866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.487866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.234004 (E_RNA) where: Base-Base interactions energy: -1345.000 where: short stacking energy: -582.795 Base-Backbone interact. energy: -3.211 local terms energy: -558.022965 where: bonds (distance) C4'-P energy: -98.838 bonds (distance) P-C4' energy: -93.151 flat angles C4'-P-C4' energy: -117.431 flat angles P-C4'-P energy: -74.061 tors. eta vs tors. theta energy: -174.541 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: 412 Temperature: 1.300000 Total energy: -1734.270494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.270494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.222432 (E_RNA) where: Base-Base interactions energy: -1208.426 where: short stacking energy: -486.442 Base-Backbone interact. energy: -2.957 local terms energy: -533.839027 where: bonds (distance) C4'-P energy: -104.891 bonds (distance) P-C4' energy: -102.948 flat angles C4'-P-C4' energy: -116.753 flat angles P-C4'-P energy: -74.316 tors. eta vs tors. theta energy: -134.932 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1611.632824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.632824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.900633 (E_RNA) where: Base-Base interactions energy: -1107.263 where: short stacking energy: -461.995 Base-Backbone interact. energy: 3.386 local terms energy: -526.024241 where: bonds (distance) C4'-P energy: -92.391 bonds (distance) P-C4' energy: -113.067 flat angles C4'-P-C4' energy: -113.472 flat angles P-C4'-P energy: -68.434 tors. eta vs tors. theta energy: -138.661 Dist. restrs. and SS energy: 18.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2367.518074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.518074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.411064 (E_RNA) where: Base-Base interactions energy: -1678.879 where: short stacking energy: -730.341 Base-Backbone interact. energy: -3.478 local terms energy: -705.054355 where: bonds (distance) C4'-P energy: -115.318 bonds (distance) P-C4' energy: -126.710 flat angles C4'-P-C4' energy: -149.414 flat angles P-C4'-P energy: -101.350 tors. eta vs tors. theta energy: -212.262 Dist. restrs. and SS energy: 19.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2333.335773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.335773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.936177 (E_RNA) where: Base-Base interactions energy: -1612.158 where: short stacking energy: -711.338 Base-Backbone interact. energy: -1.617 local terms energy: -724.161392 where: bonds (distance) C4'-P energy: -117.464 bonds (distance) P-C4' energy: -132.545 flat angles C4'-P-C4' energy: -145.642 flat angles P-C4'-P energy: -104.306 tors. eta vs tors. theta energy: -224.205 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: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2238.890384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.890384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.870350 (E_RNA) where: Base-Base interactions energy: -1536.384 where: short stacking energy: -696.511 Base-Backbone interact. energy: 0.891 local terms energy: -708.377860 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -124.650 flat angles C4'-P-C4' energy: -146.409 flat angles P-C4'-P energy: -99.720 tors. eta vs tors. theta energy: -213.830 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: 413 Temperature: 1.050000 Total energy: -2201.526056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.526056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.286314 (E_RNA) where: Base-Base interactions energy: -1544.337 where: short stacking energy: -670.412 Base-Backbone interact. energy: -1.552 local terms energy: -661.396783 where: bonds (distance) C4'-P energy: -119.980 bonds (distance) P-C4' energy: -99.371 flat angles C4'-P-C4' energy: -146.519 flat angles P-C4'-P energy: -86.550 tors. eta vs tors. theta energy: -208.977 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2134.382906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.382906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.213866 (E_RNA) where: Base-Base interactions energy: -1490.914 where: short stacking energy: -649.433 Base-Backbone interact. energy: 1.112 local terms energy: -653.411354 where: bonds (distance) C4'-P energy: -113.620 bonds (distance) P-C4' energy: -132.260 flat angles C4'-P-C4' energy: -135.902 flat angles P-C4'-P energy: -77.913 tors. eta vs tors. theta energy: -193.716 Dist. restrs. and SS energy: 8.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1990.119207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.119207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.366095 (E_RNA) where: Base-Base interactions energy: -1386.479 where: short stacking energy: -595.587 Base-Backbone interact. energy: 3.931 local terms energy: -617.817396 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -120.127 flat angles C4'-P-C4' energy: -124.516 flat angles P-C4'-P energy: -88.176 tors. eta vs tors. theta energy: -176.719 Dist. restrs. and SS energy: 10.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1908.822571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.822571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.392032 (E_RNA) where: Base-Base interactions energy: -1324.087 where: short stacking energy: -584.328 Base-Backbone interact. energy: 0.928 local terms energy: -610.232086 where: bonds (distance) C4'-P energy: -126.799 bonds (distance) P-C4' energy: -118.031 flat angles C4'-P-C4' energy: -117.283 flat angles P-C4'-P energy: -79.602 tors. eta vs tors. theta energy: -168.518 Dist. restrs. and SS energy: 24.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1872.150029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.150029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.317224 (E_RNA) where: Base-Base interactions energy: -1302.663 where: short stacking energy: -531.164 Base-Backbone interact. energy: -0.703 local terms energy: -573.950979 where: bonds (distance) C4'-P energy: -117.740 bonds (distance) P-C4' energy: -105.770 flat angles C4'-P-C4' energy: -122.801 flat angles P-C4'-P energy: -72.252 tors. eta vs tors. theta energy: -155.387 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: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1777.333628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.333628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.693470 (E_RNA) where: Base-Base interactions energy: -1218.085 where: short stacking energy: -507.879 Base-Backbone interact. energy: 0.039 local terms energy: -569.647264 where: bonds (distance) C4'-P energy: -102.539 bonds (distance) P-C4' energy: -115.663 flat angles C4'-P-C4' energy: -123.390 flat angles P-C4'-P energy: -85.226 tors. eta vs tors. theta energy: -142.830 Dist. restrs. and SS energy: 10.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1621.429381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.429381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.712212 (E_RNA) where: Base-Base interactions energy: -1106.361 where: short stacking energy: -460.132 Base-Backbone interact. energy: 1.933 local terms energy: -525.283963 where: bonds (distance) C4'-P energy: -93.200 bonds (distance) P-C4' energy: -117.144 flat angles C4'-P-C4' energy: -115.800 flat angles P-C4'-P energy: -76.523 tors. eta vs tors. theta energy: -122.618 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2394.786958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.786958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.251072 (E_RNA) where: Base-Base interactions energy: -1664.818 where: short stacking energy: -729.308 Base-Backbone interact. energy: -1.626 local terms energy: -740.806942 where: bonds (distance) C4'-P energy: -136.096 bonds (distance) P-C4' energy: -128.660 flat angles C4'-P-C4' energy: -154.187 flat angles P-C4'-P energy: -102.522 tors. eta vs tors. theta energy: -219.342 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2310.446038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.446038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.290771 (E_RNA) where: Base-Base interactions energy: -1597.468 where: short stacking energy: -695.739 Base-Backbone interact. energy: -2.332 local terms energy: -716.490560 where: bonds (distance) C4'-P energy: -129.429 bonds (distance) P-C4' energy: -124.801 flat angles C4'-P-C4' energy: -150.281 flat angles P-C4'-P energy: -91.433 tors. eta vs tors. theta energy: -220.547 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2258.863877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.863877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.091541 (E_RNA) where: Base-Base interactions energy: -1551.810 where: short stacking energy: -687.879 Base-Backbone interact. energy: -1.800 local terms energy: -712.481616 where: bonds (distance) C4'-P energy: -128.387 bonds (distance) P-C4' energy: -135.982 flat angles C4'-P-C4' energy: -144.629 flat angles P-C4'-P energy: -91.158 tors. eta vs tors. theta energy: -212.326 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: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2131.377250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.377250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.696974 (E_RNA) where: Base-Base interactions energy: -1504.125 where: short stacking energy: -645.100 Base-Backbone interact. energy: -2.163 local terms energy: -631.408738 where: bonds (distance) C4'-P energy: -108.639 bonds (distance) P-C4' energy: -118.220 flat angles C4'-P-C4' energy: -140.514 flat angles P-C4'-P energy: -75.677 tors. eta vs tors. theta energy: -188.358 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: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2131.319818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.319818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.102360 (E_RNA) where: Base-Base interactions energy: -1488.361 where: short stacking energy: -636.809 Base-Backbone interact. energy: -3.917 local terms energy: -643.824657 where: bonds (distance) C4'-P energy: -105.360 bonds (distance) P-C4' energy: -116.375 flat angles C4'-P-C4' energy: -144.700 flat angles P-C4'-P energy: -89.258 tors. eta vs tors. theta energy: -188.132 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: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1943.956446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.956446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.763577 (E_RNA) where: Base-Base interactions energy: -1369.368 where: short stacking energy: -573.889 Base-Backbone interact. energy: -0.197 local terms energy: -578.198871 where: bonds (distance) C4'-P energy: -98.808 bonds (distance) P-C4' energy: -105.029 flat angles C4'-P-C4' energy: -117.187 flat angles P-C4'-P energy: -87.221 tors. eta vs tors. theta energy: -169.953 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1929.584223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.584223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.580971 (E_RNA) where: Base-Base interactions energy: -1338.984 where: short stacking energy: -569.062 Base-Backbone interact. energy: -2.299 local terms energy: -598.297991 where: bonds (distance) C4'-P energy: -109.708 bonds (distance) P-C4' energy: -112.385 flat angles C4'-P-C4' energy: -127.938 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -172.209 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1820.456971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.456971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.338218 (E_RNA) where: Base-Base interactions energy: -1266.575 where: short stacking energy: -547.304 Base-Backbone interact. energy: -2.485 local terms energy: -571.278587 where: bonds (distance) C4'-P energy: -120.851 bonds (distance) P-C4' energy: -100.748 flat angles C4'-P-C4' energy: -119.221 flat angles P-C4'-P energy: -66.691 tors. eta vs tors. theta energy: -163.767 Dist. restrs. and SS energy: 19.881 (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: 414 Temperature: 1.300000 Total energy: -1752.158245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.158245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.641350 (E_RNA) where: Base-Base interactions energy: -1240.978 where: short stacking energy: -528.509 Base-Backbone interact. energy: -3.133 local terms energy: -518.530435 where: bonds (distance) C4'-P energy: -86.621 bonds (distance) P-C4' energy: -82.831 flat angles C4'-P-C4' energy: -124.344 flat angles P-C4'-P energy: -76.320 tors. eta vs tors. theta energy: -148.413 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: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1606.079300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.079300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.818494 (E_RNA) where: Base-Base interactions energy: -1098.292 where: short stacking energy: -455.810 Base-Backbone interact. energy: -1.753 local terms energy: -522.773795 where: bonds (distance) C4'-P energy: -104.357 bonds (distance) P-C4' energy: -115.003 flat angles C4'-P-C4' energy: -98.990 flat angles P-C4'-P energy: -82.739 tors. eta vs tors. theta energy: -121.685 Dist. restrs. and SS energy: 16.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2386.675353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.675353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.220325 (E_RNA) where: Base-Base interactions energy: -1674.546 where: short stacking energy: -741.967 Base-Backbone interact. energy: -2.343 local terms energy: -722.331200 where: bonds (distance) C4'-P energy: -133.170 bonds (distance) P-C4' energy: -124.397 flat angles C4'-P-C4' energy: -149.507 flat angles P-C4'-P energy: -95.933 tors. eta vs tors. theta energy: -219.323 Dist. restrs. and SS energy: 12.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2296.113412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.113412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.140352 (E_RNA) where: Base-Base interactions energy: -1595.885 where: short stacking energy: -700.725 Base-Backbone interact. energy: -2.831 local terms energy: -704.425013 where: bonds (distance) C4'-P energy: -132.350 bonds (distance) P-C4' energy: -108.445 flat angles C4'-P-C4' energy: -146.988 flat angles P-C4'-P energy: -101.506 tors. eta vs tors. theta energy: -215.136 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2230.746778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.746778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.449609 (E_RNA) where: Base-Base interactions energy: -1549.402 where: short stacking energy: -674.544 Base-Backbone interact. energy: 0.422 local terms energy: -690.470016 where: bonds (distance) C4'-P energy: -119.831 bonds (distance) P-C4' energy: -123.602 flat angles C4'-P-C4' energy: -146.370 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -211.473 Dist. restrs. and SS energy: 8.703 (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: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2165.036203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.036203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.750384 (E_RNA) where: Base-Base interactions energy: -1520.735 where: short stacking energy: -673.884 Base-Backbone interact. energy: 2.859 local terms energy: -654.874458 where: bonds (distance) C4'-P energy: -109.449 bonds (distance) P-C4' energy: -106.499 flat angles C4'-P-C4' energy: -135.438 flat angles P-C4'-P energy: -88.658 tors. eta vs tors. theta energy: -214.830 Dist. restrs. and SS energy: 7.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -2099.220470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.220470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.795746 (E_RNA) where: Base-Base interactions energy: -1460.489 where: short stacking energy: -652.302 Base-Backbone interact. energy: 1.388 local terms energy: -647.695381 where: bonds (distance) C4'-P energy: -117.516 bonds (distance) P-C4' energy: -100.430 flat angles C4'-P-C4' energy: -142.417 flat angles P-C4'-P energy: -84.996 tors. eta vs tors. theta energy: -202.335 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2025.662869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.662869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.213300 (E_RNA) where: Base-Base interactions energy: -1452.272 where: short stacking energy: -621.579 Base-Backbone interact. energy: -1.629 local terms energy: -577.311971 where: bonds (distance) C4'-P energy: -108.420 bonds (distance) P-C4' energy: -87.775 flat angles C4'-P-C4' energy: -122.614 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -184.399 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1946.099560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.099560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.457198 (E_RNA) where: Base-Base interactions energy: -1355.694 where: short stacking energy: -585.061 Base-Backbone interact. energy: -0.924 local terms energy: -594.839105 where: bonds (distance) C4'-P energy: -120.648 bonds (distance) P-C4' energy: -112.300 flat angles C4'-P-C4' energy: -128.229 flat angles P-C4'-P energy: -64.005 tors. eta vs tors. theta energy: -169.657 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1857.929770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.929770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.489722 (E_RNA) where: Base-Base interactions energy: -1308.057 where: short stacking energy: -531.552 Base-Backbone interact. energy: -1.841 local terms energy: -556.591827 where: bonds (distance) C4'-P energy: -109.848 bonds (distance) P-C4' energy: -84.508 flat angles C4'-P-C4' energy: -129.094 flat angles P-C4'-P energy: -82.209 tors. eta vs tors. theta energy: -150.934 Dist. restrs. and SS energy: 8.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1724.071696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.071696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.787229 (E_RNA) where: Base-Base interactions energy: -1205.092 where: short stacking energy: -502.439 Base-Backbone interact. energy: 3.747 local terms energy: -541.441293 where: bonds (distance) C4'-P energy: -97.636 bonds (distance) P-C4' energy: -106.337 flat angles C4'-P-C4' energy: -110.931 flat angles P-C4'-P energy: -75.106 tors. eta vs tors. theta energy: -151.431 Dist. restrs. and SS energy: 18.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1564.111617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.111617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.112257 (E_RNA) where: Base-Base interactions energy: -1121.743 where: short stacking energy: -466.317 Base-Backbone interact. energy: 8.432 local terms energy: -469.801368 where: bonds (distance) C4'-P energy: -90.432 bonds (distance) P-C4' energy: -89.930 flat angles C4'-P-C4' energy: -103.531 flat angles P-C4'-P energy: -67.614 tors. eta vs tors. theta energy: -118.294 Dist. restrs. and SS energy: 19.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2351.894488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.894488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.457786 (E_RNA) where: Base-Base interactions energy: -1624.761 where: short stacking energy: -702.097 Base-Backbone interact. energy: -4.606 local terms energy: -738.090634 where: bonds (distance) C4'-P energy: -138.495 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -149.108 flat angles P-C4'-P energy: -102.506 tors. eta vs tors. theta energy: -211.664 Dist. restrs. and SS energy: 15.563 (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: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2297.272397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.272397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.946523 (E_RNA) where: Base-Base interactions energy: -1588.036 where: short stacking energy: -687.319 Base-Backbone interact. energy: -1.823 local terms energy: -714.087331 where: bonds (distance) C4'-P energy: -120.895 bonds (distance) P-C4' energy: -136.711 flat angles C4'-P-C4' energy: -139.837 flat angles P-C4'-P energy: -105.839 tors. eta vs tors. theta energy: -210.806 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2241.308688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.308688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.756711 (E_RNA) where: Base-Base interactions energy: -1576.012 where: short stacking energy: -688.678 Base-Backbone interact. energy: 0.147 local terms energy: -674.891783 where: bonds (distance) C4'-P energy: -114.831 bonds (distance) P-C4' energy: -113.551 flat angles C4'-P-C4' energy: -141.902 flat angles P-C4'-P energy: -95.112 tors. eta vs tors. theta energy: -209.496 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2183.633931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.633931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.065855 (E_RNA) where: Base-Base interactions energy: -1508.382 where: short stacking energy: -630.958 Base-Backbone interact. energy: -1.004 local terms energy: -680.680367 where: bonds (distance) C4'-P energy: -106.620 bonds (distance) P-C4' energy: -137.101 flat angles C4'-P-C4' energy: -143.008 flat angles P-C4'-P energy: -98.129 tors. eta vs tors. theta energy: -195.823 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2094.721025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.721025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.147273 (E_RNA) where: Base-Base interactions energy: -1448.189 where: short stacking energy: -614.823 Base-Backbone interact. energy: -0.862 local terms energy: -653.096228 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -105.401 flat angles C4'-P-C4' energy: -148.029 flat angles P-C4'-P energy: -90.547 tors. eta vs tors. theta energy: -183.643 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1999.550814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.550814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.735064 (E_RNA) where: Base-Base interactions energy: -1399.388 where: short stacking energy: -599.054 Base-Backbone interact. energy: -2.453 local terms energy: -604.893798 where: bonds (distance) C4'-P energy: -105.190 bonds (distance) P-C4' energy: -115.207 flat angles C4'-P-C4' energy: -126.900 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -183.135 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1883.699574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.699574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.228722 (E_RNA) where: Base-Base interactions energy: -1341.380 where: short stacking energy: -566.416 Base-Backbone interact. energy: 0.653 local terms energy: -549.502234 where: bonds (distance) C4'-P energy: -92.991 bonds (distance) P-C4' energy: -106.278 flat angles C4'-P-C4' energy: -116.917 flat angles P-C4'-P energy: -76.530 tors. eta vs tors. theta energy: -156.786 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1853.373352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.373352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.267704 (E_RNA) where: Base-Base interactions energy: -1296.421 where: short stacking energy: -557.699 Base-Backbone interact. energy: 1.466 local terms energy: -566.313131 where: bonds (distance) C4'-P energy: -108.633 bonds (distance) P-C4' energy: -78.614 flat angles C4'-P-C4' energy: -129.990 flat angles P-C4'-P energy: -80.232 tors. eta vs tors. theta energy: -168.845 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1773.713385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.713385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.565402 (E_RNA) where: Base-Base interactions energy: -1270.636 where: short stacking energy: -522.039 Base-Backbone interact. energy: 1.544 local terms energy: -521.473866 where: bonds (distance) C4'-P energy: -118.963 bonds (distance) P-C4' energy: -78.160 flat angles C4'-P-C4' energy: -108.039 flat angles P-C4'-P energy: -61.421 tors. eta vs tors. theta energy: -154.891 Dist. restrs. and SS energy: 16.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1536.723715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.723715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.288951 (E_RNA) where: Base-Base interactions energy: -1032.629 where: short stacking energy: -413.265 Base-Backbone interact. energy: -0.801 local terms energy: -523.859257 where: bonds (distance) C4'-P energy: -130.445 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -92.258 flat angles P-C4'-P energy: -69.030 tors. eta vs tors. theta energy: -118.217 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2381.849244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.849244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.710287 (E_RNA) where: Base-Base interactions energy: -1671.215 where: short stacking energy: -738.817 Base-Backbone interact. energy: -2.428 local terms energy: -723.067058 where: bonds (distance) C4'-P energy: -133.346 bonds (distance) P-C4' energy: -119.684 flat angles C4'-P-C4' energy: -152.760 flat angles P-C4'-P energy: -96.888 tors. eta vs tors. theta energy: -220.389 Dist. restrs. and SS energy: 14.861 (S_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: 417 Temperature: 0.950000 Total energy: -2312.903716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.903716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.784481 (E_RNA) where: Base-Base interactions energy: -1593.625 where: short stacking energy: -708.596 Base-Backbone interact. energy: -1.991 local terms energy: -721.169304 where: bonds (distance) C4'-P energy: -132.507 bonds (distance) P-C4' energy: -132.470 flat angles C4'-P-C4' energy: -135.724 flat angles P-C4'-P energy: -105.123 tors. eta vs tors. theta energy: -215.346 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2246.554142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.554142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.680647 (E_RNA) where: Base-Base interactions energy: -1556.820 where: short stacking energy: -695.399 Base-Backbone interact. energy: -2.054 local terms energy: -694.806714 where: bonds (distance) C4'-P energy: -110.019 bonds (distance) P-C4' energy: -116.406 flat angles C4'-P-C4' energy: -149.588 flat angles P-C4'-P energy: -101.122 tors. eta vs tors. theta energy: -217.671 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2159.578207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.578207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.032454 (E_RNA) where: Base-Base interactions energy: -1509.412 where: short stacking energy: -659.176 Base-Backbone interact. energy: -0.227 local terms energy: -657.393589 where: bonds (distance) C4'-P energy: -110.029 bonds (distance) P-C4' energy: -110.980 flat angles C4'-P-C4' energy: -145.767 flat angles P-C4'-P energy: -94.057 tors. eta vs tors. theta energy: -196.561 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2070.305843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.305843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.548507 (E_RNA) where: Base-Base interactions energy: -1454.414 where: short stacking energy: -631.301 Base-Backbone interact. energy: -0.059 local terms energy: -626.075517 where: bonds (distance) C4'-P energy: -104.625 bonds (distance) P-C4' energy: -114.997 flat angles C4'-P-C4' energy: -127.638 flat angles P-C4'-P energy: -88.774 tors. eta vs tors. theta energy: -190.042 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2039.051938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.051938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.513889 (E_RNA) where: Base-Base interactions energy: -1424.757 where: short stacking energy: -631.571 Base-Backbone interact. energy: -0.977 local terms energy: -624.779664 where: bonds (distance) C4'-P energy: -108.314 bonds (distance) P-C4' energy: -120.764 flat angles C4'-P-C4' energy: -127.783 flat angles P-C4'-P energy: -85.252 tors. eta vs tors. theta energy: -182.667 Dist. restrs. and SS energy: 11.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1957.865811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.865811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.069786 (E_RNA) where: Base-Base interactions energy: -1358.019 where: short stacking energy: -589.404 Base-Backbone interact. energy: -0.807 local terms energy: -609.244130 where: bonds (distance) C4'-P energy: -106.073 bonds (distance) P-C4' energy: -115.968 flat angles C4'-P-C4' energy: -134.847 flat angles P-C4'-P energy: -80.699 tors. eta vs tors. theta energy: -171.657 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1831.377791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.377791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.013955 (E_RNA) where: Base-Base interactions energy: -1258.353 where: short stacking energy: -538.918 Base-Backbone interact. energy: -0.341 local terms energy: -584.320258 where: bonds (distance) C4'-P energy: -101.058 bonds (distance) P-C4' energy: -118.159 flat angles C4'-P-C4' energy: -126.513 flat angles P-C4'-P energy: -71.580 tors. eta vs tors. theta energy: -167.011 Dist. restrs. and SS energy: 11.636 (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: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1802.921400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.921400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.379019 (E_RNA) where: Base-Base interactions energy: -1260.815 where: short stacking energy: -512.114 Base-Backbone interact. energy: 0.725 local terms energy: -557.289206 where: bonds (distance) C4'-P energy: -78.443 bonds (distance) P-C4' energy: -119.648 flat angles C4'-P-C4' energy: -124.040 flat angles P-C4'-P energy: -76.313 tors. eta vs tors. theta energy: -158.845 Dist. restrs. and SS energy: 14.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1510.589540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.589540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.157406 (E_RNA) where: Base-Base interactions energy: -1057.305 where: short stacking energy: -437.457 Base-Backbone interact. energy: 0.050 local terms energy: -476.902549 where: bonds (distance) C4'-P energy: -79.885 bonds (distance) P-C4' energy: -96.185 flat angles C4'-P-C4' energy: -116.682 flat angles P-C4'-P energy: -60.869 tors. eta vs tors. theta energy: -123.282 Dist. restrs. and SS energy: 23.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2375.231558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.231558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.097076 (E_RNA) where: Base-Base interactions energy: -1662.068 where: short stacking energy: -727.102 Base-Backbone interact. energy: -1.298 local terms energy: -725.730755 where: bonds (distance) C4'-P energy: -135.697 bonds (distance) P-C4' energy: -118.597 flat angles C4'-P-C4' energy: -152.470 flat angles P-C4'-P energy: -97.990 tors. eta vs tors. theta energy: -220.976 Dist. restrs. and SS energy: 13.866 (S_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: 418 Temperature: 0.950000 Total energy: -2326.112974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.112974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.856296 (E_RNA) where: Base-Base interactions energy: -1601.837 where: short stacking energy: -705.946 Base-Backbone interact. energy: -5.252 local terms energy: -722.766898 where: bonds (distance) C4'-P energy: -129.318 bonds (distance) P-C4' energy: -112.392 flat angles C4'-P-C4' energy: -155.023 flat angles P-C4'-P energy: -119.353 tors. eta vs tors. theta energy: -206.681 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2226.277427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.277427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.987693 (E_RNA) where: Base-Base interactions energy: -1531.903 where: short stacking energy: -688.282 Base-Backbone interact. energy: -0.652 local terms energy: -699.432552 where: bonds (distance) C4'-P energy: -132.231 bonds (distance) P-C4' energy: -125.968 flat angles C4'-P-C4' energy: -133.134 flat angles P-C4'-P energy: -97.164 tors. eta vs tors. theta energy: -210.936 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: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2160.782354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.911717 (E_RNA) where: Base-Base interactions energy: -1509.904 where: short stacking energy: -658.250 Base-Backbone interact. energy: -0.583 local terms energy: -657.424964 where: bonds (distance) C4'-P energy: -114.459 bonds (distance) P-C4' energy: -108.889 flat angles C4'-P-C4' energy: -150.083 flat angles P-C4'-P energy: -90.990 tors. eta vs tors. theta energy: -193.004 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2085.484844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.484844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.065265 (E_RNA) where: Base-Base interactions energy: -1446.358 where: short stacking energy: -621.190 Base-Backbone interact. energy: -2.886 local terms energy: -642.821016 where: bonds (distance) C4'-P energy: -109.984 bonds (distance) P-C4' energy: -129.781 flat angles C4'-P-C4' energy: -124.507 flat angles P-C4'-P energy: -85.306 tors. eta vs tors. theta energy: -193.243 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1981.466912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.466912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.554385 (E_RNA) where: Base-Base interactions energy: -1357.802 where: short stacking energy: -576.630 Base-Backbone interact. energy: 0.545 local terms energy: -633.297615 where: bonds (distance) C4'-P energy: -112.070 bonds (distance) P-C4' energy: -127.286 flat angles C4'-P-C4' energy: -132.421 flat angles P-C4'-P energy: -90.897 tors. eta vs tors. theta energy: -170.624 Dist. restrs. and SS energy: 9.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1938.223423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.223423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.620294 (E_RNA) where: Base-Base interactions energy: -1335.529 where: short stacking energy: -573.242 Base-Backbone interact. energy: -1.477 local terms energy: -608.614358 where: bonds (distance) C4'-P energy: -117.850 bonds (distance) P-C4' energy: -108.813 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -78.648 tors. eta vs tors. theta energy: -174.153 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1813.810173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.810173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.003160 (E_RNA) where: Base-Base interactions energy: -1274.345 where: short stacking energy: -537.268 Base-Backbone interact. energy: -3.072 local terms energy: -553.585656 where: bonds (distance) C4'-P energy: -120.513 bonds (distance) P-C4' energy: -91.513 flat angles C4'-P-C4' energy: -109.586 flat angles P-C4'-P energy: -88.736 tors. eta vs tors. theta energy: -143.238 Dist. restrs. and SS energy: 17.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1778.177962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.177962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.931552 (E_RNA) where: Base-Base interactions energy: -1218.880 where: short stacking energy: -532.067 Base-Backbone interact. energy: -0.255 local terms energy: -571.796803 where: bonds (distance) C4'-P energy: -86.165 bonds (distance) P-C4' energy: -121.211 flat angles C4'-P-C4' energy: -117.744 flat angles P-C4'-P energy: -84.396 tors. eta vs tors. theta energy: -162.281 Dist. restrs. and SS energy: 12.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1546.175489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.175489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.137118 (E_RNA) where: Base-Base interactions energy: -1094.886 where: short stacking energy: -446.247 Base-Backbone interact. energy: -1.685 local terms energy: -470.566553 where: bonds (distance) C4'-P energy: -91.259 bonds (distance) P-C4' energy: -112.660 flat angles C4'-P-C4' energy: -112.879 flat angles P-C4'-P energy: -53.036 tors. eta vs tors. theta energy: -100.732 Dist. restrs. and SS energy: 20.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2407.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.216747 (E_RNA) where: Base-Base interactions energy: -1665.891 where: short stacking energy: -718.724 Base-Backbone interact. energy: -2.592 local terms energy: -753.734191 where: bonds (distance) C4'-P energy: -140.898 bonds (distance) P-C4' energy: -131.505 flat angles C4'-P-C4' energy: -155.847 flat angles P-C4'-P energy: -104.509 tors. eta vs tors. theta energy: -220.975 Dist. restrs. and SS energy: 14.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2321.635214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.635214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.537050 (E_RNA) where: Base-Base interactions energy: -1613.581 where: short stacking energy: -699.650 Base-Backbone interact. energy: -1.238 local terms energy: -716.718776 where: bonds (distance) C4'-P energy: -129.084 bonds (distance) P-C4' energy: -116.772 flat angles C4'-P-C4' energy: -152.036 flat angles P-C4'-P energy: -95.889 tors. eta vs tors. theta energy: -222.939 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: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2247.839846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.839846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.850977 (E_RNA) where: Base-Base interactions energy: -1540.491 where: short stacking energy: -678.985 Base-Backbone interact. energy: -2.297 local terms energy: -714.062692 where: bonds (distance) C4'-P energy: -119.217 bonds (distance) P-C4' energy: -123.990 flat angles C4'-P-C4' energy: -146.047 flat angles P-C4'-P energy: -110.040 tors. eta vs tors. theta energy: -214.769 Dist. restrs. and SS energy: 9.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2198.224205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.224205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.383206 (E_RNA) where: Base-Base interactions energy: -1541.080 where: short stacking energy: -657.414 Base-Backbone interact. energy: -0.742 local terms energy: -665.561429 where: bonds (distance) C4'-P energy: -110.357 bonds (distance) P-C4' energy: -122.809 flat angles C4'-P-C4' energy: -137.525 flat angles P-C4'-P energy: -89.596 tors. eta vs tors. theta energy: -205.274 Dist. restrs. and SS energy: 9.159 (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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2090.622304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.622304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.793730 (E_RNA) where: Base-Base interactions energy: -1471.050 where: short stacking energy: -645.905 Base-Backbone interact. energy: 0.205 local terms energy: -628.948103 where: bonds (distance) C4'-P energy: -113.315 bonds (distance) P-C4' energy: -108.162 flat angles C4'-P-C4' energy: -125.286 flat angles P-C4'-P energy: -69.993 tors. eta vs tors. theta energy: -212.191 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: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2007.557802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.124651 (E_RNA) where: Base-Base interactions energy: -1411.929 where: short stacking energy: -592.527 Base-Backbone interact. energy: -1.540 local terms energy: -602.656096 where: bonds (distance) C4'-P energy: -105.204 bonds (distance) P-C4' energy: -100.490 flat angles C4'-P-C4' energy: -133.099 flat angles P-C4'-P energy: -78.583 tors. eta vs tors. theta energy: -185.280 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1936.215473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.215473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.654006 (E_RNA) where: Base-Base interactions energy: -1340.408 where: short stacking energy: -562.024 Base-Backbone interact. energy: 1.398 local terms energy: -607.644220 where: bonds (distance) C4'-P energy: -103.618 bonds (distance) P-C4' energy: -114.164 flat angles C4'-P-C4' energy: -125.026 flat angles P-C4'-P energy: -94.325 tors. eta vs tors. theta energy: -170.512 Dist. restrs. and SS energy: 10.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1833.545731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.545731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.563723 (E_RNA) where: Base-Base interactions energy: -1288.195 where: short stacking energy: -561.642 Base-Backbone interact. energy: -0.201 local terms energy: -554.167856 where: bonds (distance) C4'-P energy: -106.155 bonds (distance) P-C4' energy: -98.870 flat angles C4'-P-C4' energy: -120.094 flat angles P-C4'-P energy: -69.823 tors. eta vs tors. theta energy: -159.226 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: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1780.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.462917 (E_RNA) where: Base-Base interactions energy: -1254.339 where: short stacking energy: -540.352 Base-Backbone interact. energy: -0.568 local terms energy: -545.555919 where: bonds (distance) C4'-P energy: -96.055 bonds (distance) P-C4' energy: -118.252 flat angles C4'-P-C4' energy: -120.282 flat angles P-C4'-P energy: -58.463 tors. eta vs tors. theta energy: -152.503 Dist. restrs. and SS energy: 20.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1495.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.436361 (E_RNA) where: Base-Base interactions energy: -1039.391 where: short stacking energy: -421.681 Base-Backbone interact. energy: -3.897 local terms energy: -478.148437 where: bonds (distance) C4'-P energy: -93.520 bonds (distance) P-C4' energy: -109.838 flat angles C4'-P-C4' energy: -90.216 flat angles P-C4'-P energy: -66.187 tors. eta vs tors. theta energy: -118.388 Dist. restrs. and SS energy: 26.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2406.924018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.924018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.837771 (E_RNA) where: Base-Base interactions energy: -1673.017 where: short stacking energy: -716.396 Base-Backbone interact. energy: -1.655 local terms energy: -748.165965 where: bonds (distance) C4'-P energy: -122.748 bonds (distance) P-C4' energy: -134.669 flat angles C4'-P-C4' energy: -155.776 flat angles P-C4'-P energy: -111.644 tors. eta vs tors. theta energy: -223.329 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: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2307.507913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.507913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.173084 (E_RNA) where: Base-Base interactions energy: -1604.385 where: short stacking energy: -710.897 Base-Backbone interact. energy: -2.056 local terms energy: -709.732313 where: bonds (distance) C4'-P energy: -117.798 bonds (distance) P-C4' energy: -140.033 flat angles C4'-P-C4' energy: -136.453 flat angles P-C4'-P energy: -95.118 tors. eta vs tors. theta energy: -220.330 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2213.909572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.909572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.681038 (E_RNA) where: Base-Base interactions energy: -1518.131 where: short stacking energy: -654.318 Base-Backbone interact. energy: -2.601 local terms energy: -698.948896 where: bonds (distance) C4'-P energy: -120.523 bonds (distance) P-C4' energy: -128.884 flat angles C4'-P-C4' energy: -144.327 flat angles P-C4'-P energy: -96.028 tors. eta vs tors. theta energy: -209.187 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2170.415916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.415916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.844508 (E_RNA) where: Base-Base interactions energy: -1520.596 where: short stacking energy: -646.337 Base-Backbone interact. energy: -3.050 local terms energy: -653.199202 where: bonds (distance) C4'-P energy: -115.673 bonds (distance) P-C4' energy: -118.500 flat angles C4'-P-C4' energy: -139.345 flat angles P-C4'-P energy: -84.570 tors. eta vs tors. theta energy: -195.111 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: 5, replica: 6 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2063.052114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.052114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.895233 (E_RNA) where: Base-Base interactions energy: -1425.233 where: short stacking energy: -605.657 Base-Backbone interact. energy: 2.637 local terms energy: -645.299397 where: bonds (distance) C4'-P energy: -99.766 bonds (distance) P-C4' energy: -115.005 flat angles C4'-P-C4' energy: -133.263 flat angles P-C4'-P energy: -103.570 tors. eta vs tors. theta energy: -193.695 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2020.722620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.722620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.716481 (E_RNA) where: Base-Base interactions energy: -1407.821 where: short stacking energy: -604.883 Base-Backbone interact. energy: -1.600 local terms energy: -619.295928 where: bonds (distance) C4'-P energy: -107.632 bonds (distance) P-C4' energy: -116.665 flat angles C4'-P-C4' energy: -140.737 flat angles P-C4'-P energy: -72.019 tors. eta vs tors. theta energy: -182.244 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1965.920437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.007160 (E_RNA) where: Base-Base interactions energy: -1356.534 where: short stacking energy: -582.530 Base-Backbone interact. energy: -1.547 local terms energy: -613.926672 where: bonds (distance) C4'-P energy: -104.744 bonds (distance) P-C4' energy: -119.575 flat angles C4'-P-C4' energy: -127.798 flat angles P-C4'-P energy: -86.193 tors. eta vs tors. theta energy: -175.617 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: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1834.625423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.625423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.419931 (E_RNA) where: Base-Base interactions energy: -1265.209 where: short stacking energy: -536.022 Base-Backbone interact. energy: 2.886 local terms energy: -580.097308 where: bonds (distance) C4'-P energy: -111.590 bonds (distance) P-C4' energy: -106.760 flat angles C4'-P-C4' energy: -123.142 flat angles P-C4'-P energy: -80.945 tors. eta vs tors. theta energy: -157.661 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: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1797.615320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.615320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.681340 (E_RNA) where: Base-Base interactions energy: -1236.065 where: short stacking energy: -504.052 Base-Backbone interact. energy: -0.494 local terms energy: -566.122328 where: bonds (distance) C4'-P energy: -91.573 bonds (distance) P-C4' energy: -127.545 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -73.545 tors. eta vs tors. theta energy: -153.307 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1504.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.192836 (E_RNA) where: Base-Base interactions energy: -1055.037 where: short stacking energy: -441.896 Base-Backbone interact. energy: 0.639 local terms energy: -472.795339 where: bonds (distance) C4'-P energy: -80.488 bonds (distance) P-C4' energy: -105.934 flat angles C4'-P-C4' energy: -109.159 flat angles P-C4'-P energy: -59.848 tors. eta vs tors. theta energy: -117.367 Dist. restrs. and SS energy: 23.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2385.414473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.414473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.821720 (E_RNA) where: Base-Base interactions energy: -1675.115 where: short stacking energy: -717.175 Base-Backbone interact. energy: -0.204 local terms energy: -721.501946 where: bonds (distance) C4'-P energy: -124.251 bonds (distance) P-C4' energy: -134.836 flat angles C4'-P-C4' energy: -147.745 flat angles P-C4'-P energy: -102.255 tors. eta vs tors. theta energy: -212.415 Dist. restrs. and SS energy: 11.407 (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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2284.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.939588 (E_RNA) where: Base-Base interactions energy: -1565.916 where: short stacking energy: -672.606 Base-Backbone interact. energy: -3.208 local terms energy: -724.815967 where: bonds (distance) C4'-P energy: -141.508 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -143.167 flat angles P-C4'-P energy: -102.849 tors. eta vs tors. theta energy: -208.808 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2210.454725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.770262 (E_RNA) where: Base-Base interactions energy: -1520.169 where: short stacking energy: -677.438 Base-Backbone interact. energy: -1.762 local terms energy: -696.838805 where: bonds (distance) C4'-P energy: -118.604 bonds (distance) P-C4' energy: -122.813 flat angles C4'-P-C4' energy: -145.869 flat angles P-C4'-P energy: -92.978 tors. eta vs tors. theta energy: -216.575 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: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2191.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.386806 (E_RNA) where: Base-Base interactions energy: -1500.574 where: short stacking energy: -654.403 Base-Backbone interact. energy: 1.417 local terms energy: -699.229559 where: bonds (distance) C4'-P energy: -125.038 bonds (distance) P-C4' energy: -131.828 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -100.053 tors. eta vs tors. theta energy: -202.439 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2035.202005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.202005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.787878 (E_RNA) where: Base-Base interactions energy: -1414.477 where: short stacking energy: -624.354 Base-Backbone interact. energy: -1.831 local terms energy: -628.479084 where: bonds (distance) C4'-P energy: -82.515 bonds (distance) P-C4' energy: -111.702 flat angles C4'-P-C4' energy: -147.863 flat angles P-C4'-P energy: -96.494 tors. eta vs tors. theta energy: -189.905 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2020.840875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.840875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.787506 (E_RNA) where: Base-Base interactions energy: -1424.012 where: short stacking energy: -592.744 Base-Backbone interact. energy: -3.420 local terms energy: -601.355664 where: bonds (distance) C4'-P energy: -108.261 bonds (distance) P-C4' energy: -100.683 flat angles C4'-P-C4' energy: -139.778 flat angles P-C4'-P energy: -82.433 tors. eta vs tors. theta energy: -170.200 Dist. restrs. and SS energy: 7.947 (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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1973.783157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.783157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.787867 (E_RNA) where: Base-Base interactions energy: -1359.812 where: short stacking energy: -581.568 Base-Backbone interact. energy: -2.509 local terms energy: -621.467372 where: bonds (distance) C4'-P energy: -99.618 bonds (distance) P-C4' energy: -126.940 flat angles C4'-P-C4' energy: -127.358 flat angles P-C4'-P energy: -86.912 tors. eta vs tors. theta energy: -180.639 Dist. restrs. and SS energy: 10.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1837.169626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.169626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.648650 (E_RNA) where: Base-Base interactions energy: -1265.460 where: short stacking energy: -531.849 Base-Backbone interact. energy: 1.891 local terms energy: -580.079704 where: bonds (distance) C4'-P energy: -109.356 bonds (distance) P-C4' energy: -104.352 flat angles C4'-P-C4' energy: -131.916 flat angles P-C4'-P energy: -82.160 tors. eta vs tors. theta energy: -152.296 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1792.203234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.203234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.885300 (E_RNA) where: Base-Base interactions energy: -1243.627 where: short stacking energy: -533.976 Base-Backbone interact. energy: -3.405 local terms energy: -557.853090 where: bonds (distance) C4'-P energy: -93.646 bonds (distance) P-C4' energy: -96.290 flat angles C4'-P-C4' energy: -135.822 flat angles P-C4'-P energy: -78.024 tors. eta vs tors. theta energy: -154.071 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1540.149129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.149129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.772790 (E_RNA) where: Base-Base interactions energy: -1104.371 where: short stacking energy: -463.412 Base-Backbone interact. energy: 3.241 local terms energy: -475.642056 where: bonds (distance) C4'-P energy: -77.112 bonds (distance) P-C4' energy: -102.061 flat angles C4'-P-C4' energy: -113.803 flat angles P-C4'-P energy: -74.151 tors. eta vs tors. theta energy: -108.516 Dist. restrs. and SS energy: 36.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2406.814694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.814694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.076570 (E_RNA) where: Base-Base interactions energy: -1654.751 where: short stacking energy: -724.909 Base-Backbone interact. energy: -3.786 local terms energy: -757.538844 where: bonds (distance) C4'-P energy: -127.409 bonds (distance) P-C4' energy: -139.191 flat angles C4'-P-C4' energy: -166.893 flat angles P-C4'-P energy: -109.664 tors. eta vs tors. theta energy: -214.381 Dist. restrs. and SS energy: 9.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2304.762258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.762258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.203739 (E_RNA) where: Base-Base interactions energy: -1579.026 where: short stacking energy: -702.057 Base-Backbone interact. energy: -1.855 local terms energy: -730.323017 where: bonds (distance) C4'-P energy: -134.273 bonds (distance) P-C4' energy: -134.008 flat angles C4'-P-C4' energy: -140.423 flat angles P-C4'-P energy: -109.063 tors. eta vs tors. theta energy: -212.556 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2235.814618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.814618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.434152 (E_RNA) where: Base-Base interactions energy: -1552.295 where: short stacking energy: -678.408 Base-Backbone interact. energy: -0.213 local terms energy: -692.925774 where: bonds (distance) C4'-P energy: -121.152 bonds (distance) P-C4' energy: -122.951 flat angles C4'-P-C4' energy: -138.612 flat angles P-C4'-P energy: -99.454 tors. eta vs tors. theta energy: -210.757 Dist. restrs. and SS energy: 9.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2205.130753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.130753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.255528 (E_RNA) where: Base-Base interactions energy: -1519.616 where: short stacking energy: -702.508 Base-Backbone interact. energy: -2.149 local terms energy: -690.490395 where: bonds (distance) C4'-P energy: -110.160 bonds (distance) P-C4' energy: -115.239 flat angles C4'-P-C4' energy: -139.376 flat angles P-C4'-P energy: -108.440 tors. eta vs tors. theta energy: -217.275 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2072.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.570135 (E_RNA) where: Base-Base interactions energy: -1418.147 where: short stacking energy: -618.181 Base-Backbone interact. energy: -1.535 local terms energy: -661.887403 where: bonds (distance) C4'-P energy: -112.639 bonds (distance) P-C4' energy: -121.088 flat angles C4'-P-C4' energy: -146.008 flat angles P-C4'-P energy: -90.759 tors. eta vs tors. theta energy: -191.394 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1995.478936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.478936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.336868 (E_RNA) where: Base-Base interactions energy: -1384.194 where: short stacking energy: -573.205 Base-Backbone interact. energy: -1.729 local terms energy: -618.413445 where: bonds (distance) C4'-P energy: -115.608 bonds (distance) P-C4' energy: -118.060 flat angles C4'-P-C4' energy: -138.086 flat angles P-C4'-P energy: -82.358 tors. eta vs tors. theta energy: -164.301 Dist. restrs. and SS energy: 8.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1990.126870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.126870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.854138 (E_RNA) where: Base-Base interactions energy: -1407.707 where: short stacking energy: -614.017 Base-Backbone interact. energy: -1.609 local terms energy: -586.538327 where: bonds (distance) C4'-P energy: -101.195 bonds (distance) P-C4' energy: -101.742 flat angles C4'-P-C4' energy: -124.218 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -175.726 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1815.846055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.846055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.984792 (E_RNA) where: Base-Base interactions energy: -1244.621 where: short stacking energy: -558.269 Base-Backbone interact. energy: -0.934 local terms energy: -581.430074 where: bonds (distance) C4'-P energy: -104.884 bonds (distance) P-C4' energy: -108.600 flat angles C4'-P-C4' energy: -118.782 flat angles P-C4'-P energy: -91.740 tors. eta vs tors. theta energy: -157.424 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1759.593045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.593045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.673448 (E_RNA) where: Base-Base interactions energy: -1233.956 where: short stacking energy: -494.670 Base-Backbone interact. energy: 4.370 local terms energy: -545.087281 where: bonds (distance) C4'-P energy: -100.601 bonds (distance) P-C4' energy: -111.954 flat angles C4'-P-C4' energy: -118.404 flat angles P-C4'-P energy: -79.903 tors. eta vs tors. theta energy: -134.226 Dist. restrs. and SS energy: 15.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1556.652102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.652102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.746452 (E_RNA) where: Base-Base interactions energy: -1113.155 where: short stacking energy: -481.339 Base-Backbone interact. energy: -0.417 local terms energy: -461.174987 where: bonds (distance) C4'-P energy: -93.833 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -113.050 flat angles P-C4'-P energy: -60.608 tors. eta vs tors. theta energy: -123.371 Dist. restrs. and SS energy: 18.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2399.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.728699 (E_RNA) where: Base-Base interactions energy: -1671.163 where: short stacking energy: -735.990 Base-Backbone interact. energy: 0.007 local terms energy: -735.572308 where: bonds (distance) C4'-P energy: -135.180 bonds (distance) P-C4' energy: -135.787 flat angles C4'-P-C4' energy: -141.327 flat angles P-C4'-P energy: -106.490 tors. eta vs tors. theta energy: -216.789 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2316.499758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.499758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.373793 (E_RNA) where: Base-Base interactions energy: -1610.236 where: short stacking energy: -685.806 Base-Backbone interact. energy: 1.699 local terms energy: -713.836667 where: bonds (distance) C4'-P energy: -124.980 bonds (distance) P-C4' energy: -129.268 flat angles C4'-P-C4' energy: -144.781 flat angles P-C4'-P energy: -102.581 tors. eta vs tors. theta energy: -212.227 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2246.782809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.782809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.976182 (E_RNA) where: Base-Base interactions energy: -1537.508 where: short stacking energy: -661.235 Base-Backbone interact. energy: -0.500 local terms energy: -712.968180 where: bonds (distance) C4'-P energy: -115.682 bonds (distance) P-C4' energy: -132.168 flat angles C4'-P-C4' energy: -145.520 flat angles P-C4'-P energy: -113.571 tors. eta vs tors. theta energy: -206.027 Dist. restrs. and SS energy: 4.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2178.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.110254 (E_RNA) where: Base-Base interactions energy: -1493.534 where: short stacking energy: -656.845 Base-Backbone interact. energy: -2.136 local terms energy: -693.440062 where: bonds (distance) C4'-P energy: -116.113 bonds (distance) P-C4' energy: -128.832 flat angles C4'-P-C4' energy: -140.877 flat angles P-C4'-P energy: -103.704 tors. eta vs tors. theta energy: -203.915 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2070.614696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.614696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.613053 (E_RNA) where: Base-Base interactions energy: -1438.491 where: short stacking energy: -603.315 Base-Backbone interact. energy: 2.330 local terms energy: -646.452286 where: bonds (distance) C4'-P energy: -113.672 bonds (distance) P-C4' energy: -112.116 flat angles C4'-P-C4' energy: -134.397 flat angles P-C4'-P energy: -94.979 tors. eta vs tors. theta energy: -191.287 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2029.499320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.499320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.491568 (E_RNA) where: Base-Base interactions energy: -1415.057 where: short stacking energy: -612.407 Base-Backbone interact. energy: -1.719 local terms energy: -620.715415 where: bonds (distance) C4'-P energy: -106.195 bonds (distance) P-C4' energy: -113.154 flat angles C4'-P-C4' energy: -127.570 flat angles P-C4'-P energy: -80.916 tors. eta vs tors. theta energy: -192.880 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1934.888679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.888679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.818085 (E_RNA) where: Base-Base interactions energy: -1374.455 where: short stacking energy: -548.077 Base-Backbone interact. energy: 1.859 local terms energy: -575.221551 where: bonds (distance) C4'-P energy: -99.801 bonds (distance) P-C4' energy: -108.171 flat angles C4'-P-C4' energy: -114.417 flat angles P-C4'-P energy: -82.954 tors. eta vs tors. theta energy: -169.877 Dist. restrs. and SS energy: 12.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1848.106316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.106316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.559326 (E_RNA) where: Base-Base interactions energy: -1301.186 where: short stacking energy: -564.270 Base-Backbone interact. energy: 15.195 local terms energy: -571.567859 where: bonds (distance) C4'-P energy: -112.064 bonds (distance) P-C4' energy: -113.336 flat angles C4'-P-C4' energy: -119.494 flat angles P-C4'-P energy: -76.541 tors. eta vs tors. theta energy: -150.133 Dist. restrs. and SS energy: 9.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1734.015513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.015513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.721912 (E_RNA) where: Base-Base interactions energy: -1223.388 where: short stacking energy: -525.103 Base-Backbone interact. energy: 6.345 local terms energy: -531.678227 where: bonds (distance) C4'-P energy: -107.517 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -118.846 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -147.714 Dist. restrs. and SS energy: 14.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1570.562075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.562075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.758316 (E_RNA) where: Base-Base interactions energy: -1095.919 where: short stacking energy: -469.730 Base-Backbone interact. energy: 2.384 local terms energy: -503.223387 where: bonds (distance) C4'-P energy: -95.520 bonds (distance) P-C4' energy: -112.953 flat angles C4'-P-C4' energy: -115.836 flat angles P-C4'-P energy: -47.290 tors. eta vs tors. theta energy: -131.625 Dist. restrs. and SS energy: 26.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2420.568189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.568189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.310609 (E_RNA) where: Base-Base interactions energy: -1678.136 where: short stacking energy: -727.782 Base-Backbone interact. energy: -0.891 local terms energy: -751.283679 where: bonds (distance) C4'-P energy: -126.499 bonds (distance) P-C4' energy: -142.063 flat angles C4'-P-C4' energy: -154.735 flat angles P-C4'-P energy: -97.415 tors. eta vs tors. theta energy: -230.572 Dist. restrs. and SS energy: 9.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2261.960447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.960447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.494217 (E_RNA) where: Base-Base interactions energy: -1575.578 where: short stacking energy: -675.014 Base-Backbone interact. energy: 3.361 local terms energy: -697.276635 where: bonds (distance) C4'-P energy: -126.525 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -147.468 flat angles P-C4'-P energy: -100.734 tors. eta vs tors. theta energy: -206.906 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2245.489740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.489740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.220211 (E_RNA) where: Base-Base interactions energy: -1572.255 where: short stacking energy: -688.140 Base-Backbone interact. energy: -2.039 local terms energy: -681.926561 where: bonds (distance) C4'-P energy: -136.165 bonds (distance) P-C4' energy: -121.546 flat angles C4'-P-C4' energy: -141.514 flat angles P-C4'-P energy: -86.849 tors. eta vs tors. theta energy: -195.853 Dist. restrs. and SS energy: 10.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2166.669579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.669579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.519936 (E_RNA) where: Base-Base interactions energy: -1499.177 where: short stacking energy: -677.375 Base-Backbone interact. energy: -1.323 local terms energy: -672.020097 where: bonds (distance) C4'-P energy: -113.259 bonds (distance) P-C4' energy: -113.387 flat angles C4'-P-C4' energy: -145.173 flat angles P-C4'-P energy: -97.873 tors. eta vs tors. theta energy: -202.327 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2067.589552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.589552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.711721 (E_RNA) where: Base-Base interactions energy: -1417.959 where: short stacking energy: -601.219 Base-Backbone interact. energy: -1.713 local terms energy: -654.039756 where: bonds (distance) C4'-P energy: -111.810 bonds (distance) P-C4' energy: -126.778 flat angles C4'-P-C4' energy: -135.714 flat angles P-C4'-P energy: -93.734 tors. eta vs tors. theta energy: -186.003 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2015.934931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.934931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.447221 (E_RNA) where: Base-Base interactions energy: -1385.186 where: short stacking energy: -597.744 Base-Backbone interact. energy: -0.572 local terms energy: -639.689519 where: bonds (distance) C4'-P energy: -110.918 bonds (distance) P-C4' energy: -128.266 flat angles C4'-P-C4' energy: -135.061 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -182.509 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1923.978923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.978923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.967859 (E_RNA) where: Base-Base interactions energy: -1362.032 where: short stacking energy: -572.079 Base-Backbone interact. energy: -0.348 local terms energy: -574.587645 where: bonds (distance) C4'-P energy: -109.288 bonds (distance) P-C4' energy: -120.914 flat angles C4'-P-C4' energy: -130.158 flat angles P-C4'-P energy: -57.832 tors. eta vs tors. theta energy: -156.396 Dist. restrs. and SS energy: 12.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1840.553527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.553527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.984453 (E_RNA) where: Base-Base interactions energy: -1305.210 where: short stacking energy: -571.814 Base-Backbone interact. energy: -0.813 local terms energy: -545.961225 where: bonds (distance) C4'-P energy: -86.091 bonds (distance) P-C4' energy: -87.614 flat angles C4'-P-C4' energy: -122.369 flat angles P-C4'-P energy: -82.401 tors. eta vs tors. theta energy: -167.486 Dist. restrs. and SS energy: 11.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1748.428557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.428557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.014930 (E_RNA) where: Base-Base interactions energy: -1247.803 where: short stacking energy: -521.991 Base-Backbone interact. energy: 2.274 local terms energy: -514.486408 where: bonds (distance) C4'-P energy: -116.722 bonds (distance) P-C4' energy: -100.275 flat angles C4'-P-C4' energy: -90.278 flat angles P-C4'-P energy: -64.998 tors. eta vs tors. theta energy: -142.214 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1578.743173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.743173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.251055 (E_RNA) where: Base-Base interactions energy: -1132.039 where: short stacking energy: -478.895 Base-Backbone interact. energy: 0.765 local terms energy: -466.976654 where: bonds (distance) C4'-P energy: -104.289 bonds (distance) P-C4' energy: -82.964 flat angles C4'-P-C4' energy: -87.601 flat angles P-C4'-P energy: -72.556 tors. eta vs tors. theta energy: -119.567 Dist. restrs. and SS energy: 19.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2407.856938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.856938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.628063 (E_RNA) where: Base-Base interactions energy: -1685.228 where: short stacking energy: -738.870 Base-Backbone interact. energy: 1.187 local terms energy: -734.587794 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -100.962 tors. eta vs tors. theta energy: -233.492 Dist. restrs. and SS energy: 10.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2289.110299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.110299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.849256 (E_RNA) where: Base-Base interactions energy: -1594.649 where: short stacking energy: -689.978 Base-Backbone interact. energy: -1.917 local terms energy: -699.284105 where: bonds (distance) C4'-P energy: -112.377 bonds (distance) P-C4' energy: -134.334 flat angles C4'-P-C4' energy: -146.101 flat angles P-C4'-P energy: -95.499 tors. eta vs tors. theta energy: -210.974 Dist. restrs. and SS energy: 6.739 (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: 425 Temperature: 1.000000 Total energy: -2265.887107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.887107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.342067 (E_RNA) where: Base-Base interactions energy: -1582.515 where: short stacking energy: -702.497 Base-Backbone interact. energy: 2.444 local terms energy: -694.271118 where: bonds (distance) C4'-P energy: -112.976 bonds (distance) P-C4' energy: -128.803 flat angles C4'-P-C4' energy: -143.697 flat angles P-C4'-P energy: -104.135 tors. eta vs tors. theta energy: -204.660 Dist. restrs. and SS energy: 8.455 (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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2179.604342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.604342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.519873 (E_RNA) where: Base-Base interactions energy: -1487.315 where: short stacking energy: -658.932 Base-Backbone interact. energy: -4.119 local terms energy: -696.085821 where: bonds (distance) C4'-P energy: -111.119 bonds (distance) P-C4' energy: -128.538 flat angles C4'-P-C4' energy: -144.907 flat angles P-C4'-P energy: -105.412 tors. eta vs tors. theta energy: -206.110 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2042.192379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.192379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.722360 (E_RNA) where: Base-Base interactions energy: -1431.242 where: short stacking energy: -626.382 Base-Backbone interact. energy: -1.029 local terms energy: -614.452133 where: bonds (distance) C4'-P energy: -100.430 bonds (distance) P-C4' energy: -117.103 flat angles C4'-P-C4' energy: -135.501 flat angles P-C4'-P energy: -82.689 tors. eta vs tors. theta energy: -178.729 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2039.749659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.749659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.499611 (E_RNA) where: Base-Base interactions energy: -1397.702 where: short stacking energy: -606.219 Base-Backbone interact. energy: -1.396 local terms energy: -646.401700 where: bonds (distance) C4'-P energy: -111.761 bonds (distance) P-C4' energy: -113.481 flat angles C4'-P-C4' energy: -150.382 flat angles P-C4'-P energy: -86.227 tors. eta vs tors. theta energy: -184.550 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1907.643252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.643252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.732390 (E_RNA) where: Base-Base interactions energy: -1344.769 where: short stacking energy: -546.922 Base-Backbone interact. energy: -1.491 local terms energy: -570.472674 where: bonds (distance) C4'-P energy: -90.529 bonds (distance) P-C4' energy: -104.237 flat angles C4'-P-C4' energy: -129.417 flat angles P-C4'-P energy: -92.620 tors. eta vs tors. theta energy: -153.670 Dist. restrs. and SS energy: 9.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1818.064969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.064969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.723243 (E_RNA) where: Base-Base interactions energy: -1259.763 where: short stacking energy: -527.686 Base-Backbone interact. energy: -0.026 local terms energy: -569.933785 where: bonds (distance) C4'-P energy: -104.866 bonds (distance) P-C4' energy: -111.137 flat angles C4'-P-C4' energy: -129.077 flat angles P-C4'-P energy: -72.115 tors. eta vs tors. theta energy: -152.738 Dist. restrs. and SS energy: 11.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1757.915690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.915690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.986613 (E_RNA) where: Base-Base interactions energy: -1265.443 where: short stacking energy: -511.165 Base-Backbone interact. energy: -1.885 local terms energy: -500.658715 where: bonds (distance) C4'-P energy: -82.490 bonds (distance) P-C4' energy: -109.159 flat angles C4'-P-C4' energy: -114.712 flat angles P-C4'-P energy: -48.877 tors. eta vs tors. theta energy: -145.421 Dist. restrs. and SS energy: 10.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1549.772798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.772798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.554285 (E_RNA) where: Base-Base interactions energy: -1116.705 where: short stacking energy: -460.661 Base-Backbone interact. energy: 3.006 local terms energy: -459.856095 where: bonds (distance) C4'-P energy: -90.710 bonds (distance) P-C4' energy: -85.495 flat angles C4'-P-C4' energy: -108.898 flat angles P-C4'-P energy: -63.589 tors. eta vs tors. theta energy: -111.163 Dist. restrs. and SS energy: 23.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2407.064766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.064766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.252565 (E_RNA) where: Base-Base interactions energy: -1693.958 where: short stacking energy: -724.858 Base-Backbone interact. energy: -1.981 local terms energy: -722.313371 where: bonds (distance) C4'-P energy: -118.780 bonds (distance) P-C4' energy: -116.074 flat angles C4'-P-C4' energy: -155.893 flat angles P-C4'-P energy: -111.162 tors. eta vs tors. theta energy: -220.404 Dist. restrs. and SS energy: 11.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2285.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.816834 (E_RNA) where: Base-Base interactions energy: -1590.822 where: short stacking energy: -691.670 Base-Backbone interact. energy: -2.622 local terms energy: -699.373357 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -126.248 flat angles C4'-P-C4' energy: -145.565 flat angles P-C4'-P energy: -93.111 tors. eta vs tors. theta energy: -210.009 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2231.214898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.214898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.189575 (E_RNA) where: Base-Base interactions energy: -1558.187 where: short stacking energy: -694.083 Base-Backbone interact. energy: -3.784 local terms energy: -675.218712 where: bonds (distance) C4'-P energy: -115.637 bonds (distance) P-C4' energy: -119.340 flat angles C4'-P-C4' energy: -144.267 flat angles P-C4'-P energy: -80.442 tors. eta vs tors. theta energy: -215.532 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: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2165.102911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.102911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.208682 (E_RNA) where: Base-Base interactions energy: -1491.584 where: short stacking energy: -664.660 Base-Backbone interact. energy: -2.025 local terms energy: -676.599900 where: bonds (distance) C4'-P energy: -129.349 bonds (distance) P-C4' energy: -112.635 flat angles C4'-P-C4' energy: -142.732 flat angles P-C4'-P energy: -95.313 tors. eta vs tors. theta energy: -196.570 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2099.893751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.893751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.985754 (E_RNA) where: Base-Base interactions energy: -1437.338 where: short stacking energy: -634.091 Base-Backbone interact. energy: 3.314 local terms energy: -669.961434 where: bonds (distance) C4'-P energy: -115.054 bonds (distance) P-C4' energy: -121.612 flat angles C4'-P-C4' energy: -151.216 flat angles P-C4'-P energy: -92.154 tors. eta vs tors. theta energy: -189.925 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2019.406951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.406951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.666277 (E_RNA) where: Base-Base interactions energy: -1418.393 where: short stacking energy: -632.528 Base-Backbone interact. energy: -1.263 local terms energy: -607.009943 where: bonds (distance) C4'-P energy: -106.905 bonds (distance) P-C4' energy: -93.812 flat angles C4'-P-C4' energy: -141.766 flat angles P-C4'-P energy: -78.068 tors. eta vs tors. theta energy: -186.458 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1964.829015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.829015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.338947 (E_RNA) where: Base-Base interactions energy: -1394.645 where: short stacking energy: -572.373 Base-Backbone interact. energy: -2.119 local terms energy: -577.574851 where: bonds (distance) C4'-P energy: -101.726 bonds (distance) P-C4' energy: -120.221 flat angles C4'-P-C4' energy: -118.773 flat angles P-C4'-P energy: -77.428 tors. eta vs tors. theta energy: -159.427 Dist. restrs. and SS energy: 9.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1802.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.973438 (E_RNA) where: Base-Base interactions energy: -1249.107 where: short stacking energy: -531.252 Base-Backbone interact. energy: 0.844 local terms energy: -566.710203 where: bonds (distance) C4'-P energy: -92.575 bonds (distance) P-C4' energy: -113.625 flat angles C4'-P-C4' energy: -118.506 flat angles P-C4'-P energy: -86.016 tors. eta vs tors. theta energy: -155.988 Dist. restrs. and SS energy: 12.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1793.201228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.201228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.371394 (E_RNA) where: Base-Base interactions energy: -1241.870 where: short stacking energy: -532.039 Base-Backbone interact. energy: 2.132 local terms energy: -561.633157 where: bonds (distance) C4'-P energy: -93.371 bonds (distance) P-C4' energy: -98.661 flat angles C4'-P-C4' energy: -131.635 flat angles P-C4'-P energy: -79.219 tors. eta vs tors. theta energy: -158.747 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1543.455673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.455673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.229162 (E_RNA) where: Base-Base interactions energy: -1076.256 where: short stacking energy: -436.670 Base-Backbone interact. energy: 2.710 local terms energy: -490.682943 where: bonds (distance) C4'-P energy: -106.963 bonds (distance) P-C4' energy: -99.133 flat angles C4'-P-C4' energy: -124.108 flat angles P-C4'-P energy: -64.254 tors. eta vs tors. theta energy: -96.225 Dist. restrs. and SS energy: 20.773 (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: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2384.389356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.389356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.601907 (E_RNA) where: Base-Base interactions energy: -1659.743 where: short stacking energy: -695.697 Base-Backbone interact. energy: 3.657 local terms energy: -736.515330 where: bonds (distance) C4'-P energy: -127.501 bonds (distance) P-C4' energy: -142.107 flat angles C4'-P-C4' energy: -151.659 flat angles P-C4'-P energy: -97.503 tors. eta vs tors. theta energy: -217.744 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2319.732871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.732871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.274162 (E_RNA) where: Base-Base interactions energy: -1623.100 where: short stacking energy: -693.844 Base-Backbone interact. energy: -1.261 local terms energy: -698.912724 where: bonds (distance) C4'-P energy: -118.167 bonds (distance) P-C4' energy: -127.274 flat angles C4'-P-C4' energy: -150.125 flat angles P-C4'-P energy: -96.212 tors. eta vs tors. theta energy: -207.134 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2249.050573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.050573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.828485 (E_RNA) where: Base-Base interactions energy: -1564.121 where: short stacking energy: -694.172 Base-Backbone interact. energy: -5.348 local terms energy: -685.358947 where: bonds (distance) C4'-P energy: -107.828 bonds (distance) P-C4' energy: -126.212 flat angles C4'-P-C4' energy: -136.257 flat angles P-C4'-P energy: -95.158 tors. eta vs tors. theta energy: -219.903 Dist. restrs. and SS energy: 5.778 (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: 427 Temperature: 1.050000 Total energy: -2145.629401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.629401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.066759 (E_RNA) where: Base-Base interactions energy: -1507.852 where: short stacking energy: -667.170 Base-Backbone interact. energy: 3.341 local terms energy: -644.555816 where: bonds (distance) C4'-P energy: -114.685 bonds (distance) P-C4' energy: -116.485 flat angles C4'-P-C4' energy: -137.498 flat angles P-C4'-P energy: -75.175 tors. eta vs tors. theta energy: -200.713 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2093.797855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.797855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.166064 (E_RNA) where: Base-Base interactions energy: -1453.519 where: short stacking energy: -644.932 Base-Backbone interact. energy: -1.570 local terms energy: -646.077073 where: bonds (distance) C4'-P energy: -119.334 bonds (distance) P-C4' energy: -117.557 flat angles C4'-P-C4' energy: -132.838 flat angles P-C4'-P energy: -81.436 tors. eta vs tors. theta energy: -194.913 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2006.502874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.502874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.438394 (E_RNA) where: Base-Base interactions energy: -1383.523 where: short stacking energy: -583.754 Base-Backbone interact. energy: -2.371 local terms energy: -626.545064 where: bonds (distance) C4'-P energy: -112.576 bonds (distance) P-C4' energy: -129.688 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -81.704 tors. eta vs tors. theta energy: -170.465 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: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1886.053181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.053181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.514610 (E_RNA) where: Base-Base interactions energy: -1301.881 where: short stacking energy: -550.338 Base-Backbone interact. energy: -0.939 local terms energy: -589.693754 where: bonds (distance) C4'-P energy: -104.616 bonds (distance) P-C4' energy: -117.232 flat angles C4'-P-C4' energy: -127.486 flat angles P-C4'-P energy: -82.375 tors. eta vs tors. theta energy: -157.985 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1847.551743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.551743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.369046 (E_RNA) where: Base-Base interactions energy: -1254.820 where: short stacking energy: -550.650 Base-Backbone interact. energy: -0.319 local terms energy: -602.229678 where: bonds (distance) C4'-P energy: -107.377 bonds (distance) P-C4' energy: -115.460 flat angles C4'-P-C4' energy: -128.119 flat angles P-C4'-P energy: -82.921 tors. eta vs tors. theta energy: -168.352 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1756.195934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.195934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.426274 (E_RNA) where: Base-Base interactions energy: -1218.992 where: short stacking energy: -525.853 Base-Backbone interact. energy: -0.525 local terms energy: -547.909621 where: bonds (distance) C4'-P energy: -109.056 bonds (distance) P-C4' energy: -108.101 flat angles C4'-P-C4' energy: -107.756 flat angles P-C4'-P energy: -84.648 tors. eta vs tors. theta energy: -138.350 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: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1504.663630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.663630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.095659 (E_RNA) where: Base-Base interactions energy: -1039.261 where: short stacking energy: -406.177 Base-Backbone interact. energy: 3.562 local terms energy: -484.396739 where: bonds (distance) C4'-P energy: -113.487 bonds (distance) P-C4' energy: -94.649 flat angles C4'-P-C4' energy: -106.351 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -128.467 Dist. restrs. and SS energy: 15.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2396.563379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.563379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.006147 (E_RNA) where: Base-Base interactions energy: -1682.571 where: short stacking energy: -725.521 Base-Backbone interact. energy: -1.411 local terms energy: -724.023705 where: bonds (distance) C4'-P energy: -114.259 bonds (distance) P-C4' energy: -133.339 flat angles C4'-P-C4' energy: -142.561 flat angles P-C4'-P energy: -108.454 tors. eta vs tors. theta energy: -225.411 Dist. restrs. and SS energy: 11.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2301.150995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.150995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.346083 (E_RNA) where: Base-Base interactions energy: -1591.304 where: short stacking energy: -687.133 Base-Backbone interact. energy: 0.515 local terms energy: -714.557543 where: bonds (distance) C4'-P energy: -118.672 bonds (distance) P-C4' energy: -126.383 flat angles C4'-P-C4' energy: -155.555 flat angles P-C4'-P energy: -100.292 tors. eta vs tors. theta energy: -213.655 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2246.824506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.824506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.442217 (E_RNA) where: Base-Base interactions energy: -1552.193 where: short stacking energy: -704.947 Base-Backbone interact. energy: -0.833 local terms energy: -701.416175 where: bonds (distance) C4'-P energy: -121.774 bonds (distance) P-C4' energy: -129.707 flat angles C4'-P-C4' energy: -142.328 flat angles P-C4'-P energy: -94.865 tors. eta vs tors. theta energy: -212.743 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -2212.863617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.863617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.309256 (E_RNA) where: Base-Base interactions energy: -1544.280 where: short stacking energy: -695.378 Base-Backbone interact. energy: -1.462 local terms energy: -674.567690 where: bonds (distance) C4'-P energy: -118.386 bonds (distance) P-C4' energy: -116.213 flat angles C4'-P-C4' energy: -145.550 flat angles P-C4'-P energy: -90.293 tors. eta vs tors. theta energy: -204.125 Dist. restrs. and SS energy: 7.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2109.905991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.905991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.115497 (E_RNA) where: Base-Base interactions energy: -1471.524 where: short stacking energy: -625.647 Base-Backbone interact. energy: 1.324 local terms energy: -646.916183 where: bonds (distance) C4'-P energy: -115.931 bonds (distance) P-C4' energy: -102.507 flat angles C4'-P-C4' energy: -134.102 flat angles P-C4'-P energy: -101.273 tors. eta vs tors. theta energy: -193.103 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2078.446211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.446211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.437178 (E_RNA) where: Base-Base interactions energy: -1464.717 where: short stacking energy: -630.768 Base-Backbone interact. energy: 1.771 local terms energy: -626.491051 where: bonds (distance) C4'-P energy: -116.687 bonds (distance) P-C4' energy: -108.406 flat angles C4'-P-C4' energy: -141.901 flat angles P-C4'-P energy: -70.626 tors. eta vs tors. theta energy: -188.871 Dist. restrs. and SS energy: 10.991 (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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1887.992081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.992081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.767883 (E_RNA) where: Base-Base interactions energy: -1307.807 where: short stacking energy: -570.425 Base-Backbone interact. energy: 1.009 local terms energy: -592.970187 where: bonds (distance) C4'-P energy: -109.323 bonds (distance) P-C4' energy: -105.080 flat angles C4'-P-C4' energy: -131.795 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -161.012 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: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1869.057690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.057690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.324718 (E_RNA) where: Base-Base interactions energy: -1318.894 where: short stacking energy: -539.747 Base-Backbone interact. energy: -2.596 local terms energy: -552.834810 where: bonds (distance) C4'-P energy: -93.479 bonds (distance) P-C4' energy: -105.514 flat angles C4'-P-C4' energy: -135.445 flat angles P-C4'-P energy: -65.138 tors. eta vs tors. theta energy: -153.259 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: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1709.950788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.950788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.498623 (E_RNA) where: Base-Base interactions energy: -1226.710 where: short stacking energy: -503.865 Base-Backbone interact. energy: -0.757 local terms energy: -494.031628 where: bonds (distance) C4'-P energy: -70.330 bonds (distance) P-C4' energy: -108.660 flat angles C4'-P-C4' energy: -112.826 flat angles P-C4'-P energy: -63.701 tors. eta vs tors. theta energy: -138.516 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1559.017692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.017692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.570550 (E_RNA) where: Base-Base interactions energy: -1110.451 where: short stacking energy: -466.230 Base-Backbone interact. energy: 5.709 local terms energy: -473.828014 where: bonds (distance) C4'-P energy: -95.884 bonds (distance) P-C4' energy: -98.949 flat angles C4'-P-C4' energy: -97.669 flat angles P-C4'-P energy: -61.164 tors. eta vs tors. theta energy: -120.163 Dist. restrs. and SS energy: 19.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2413.413458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.413458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.577438 (E_RNA) where: Base-Base interactions energy: -1688.008 where: short stacking energy: -733.443 Base-Backbone interact. energy: -0.194 local terms energy: -735.375049 where: bonds (distance) C4'-P energy: -140.561 bonds (distance) P-C4' energy: -132.341 flat angles C4'-P-C4' energy: -150.166 flat angles P-C4'-P energy: -88.298 tors. eta vs tors. theta energy: -224.008 Dist. restrs. and SS energy: 10.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2279.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.481125 (E_RNA) where: Base-Base interactions energy: -1573.726 where: short stacking energy: -693.795 Base-Backbone interact. energy: -2.403 local terms energy: -710.353009 where: bonds (distance) C4'-P energy: -125.357 bonds (distance) P-C4' energy: -125.934 flat angles C4'-P-C4' energy: -147.629 flat angles P-C4'-P energy: -102.468 tors. eta vs tors. theta energy: -208.965 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2283.002930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.002930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.074022 (E_RNA) where: Base-Base interactions energy: -1584.611 where: short stacking energy: -677.546 Base-Backbone interact. energy: -0.682 local terms energy: -702.781149 where: bonds (distance) C4'-P energy: -121.970 bonds (distance) P-C4' energy: -133.907 flat angles C4'-P-C4' energy: -145.933 flat angles P-C4'-P energy: -87.731 tors. eta vs tors. theta energy: -213.240 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2184.052309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.052309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.582018 (E_RNA) where: Base-Base interactions energy: -1504.029 where: short stacking energy: -657.756 Base-Backbone interact. energy: -2.550 local terms energy: -685.003461 where: bonds (distance) C4'-P energy: -112.868 bonds (distance) P-C4' energy: -128.593 flat angles C4'-P-C4' energy: -139.131 flat angles P-C4'-P energy: -99.037 tors. eta vs tors. theta energy: -205.375 Dist. restrs. and SS energy: 7.530 (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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2108.764442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.764442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.387924 (E_RNA) where: Base-Base interactions energy: -1448.213 where: short stacking energy: -617.133 Base-Backbone interact. energy: -2.316 local terms energy: -662.859277 where: bonds (distance) C4'-P energy: -131.742 bonds (distance) P-C4' energy: -112.695 flat angles C4'-P-C4' energy: -142.181 flat angles P-C4'-P energy: -85.304 tors. eta vs tors. theta energy: -190.936 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: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2048.708989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.708989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.498460 (E_RNA) where: Base-Base interactions energy: -1435.084 where: short stacking energy: -624.990 Base-Backbone interact. energy: 4.378 local terms energy: -624.792393 where: bonds (distance) C4'-P energy: -111.679 bonds (distance) P-C4' energy: -109.104 flat angles C4'-P-C4' energy: -129.063 flat angles P-C4'-P energy: -87.539 tors. eta vs tors. theta energy: -187.408 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: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1930.929041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.929041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.702937 (E_RNA) where: Base-Base interactions energy: -1355.329 where: short stacking energy: -570.804 Base-Backbone interact. energy: -0.698 local terms energy: -584.676089 where: bonds (distance) C4'-P energy: -97.424 bonds (distance) P-C4' energy: -128.213 flat angles C4'-P-C4' energy: -121.396 flat angles P-C4'-P energy: -77.378 tors. eta vs tors. theta energy: -160.266 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: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1829.838706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.838706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.944575 (E_RNA) where: Base-Base interactions energy: -1287.815 where: short stacking energy: -529.041 Base-Backbone interact. energy: 0.161 local terms energy: -547.289930 where: bonds (distance) C4'-P energy: -102.564 bonds (distance) P-C4' energy: -105.844 flat angles C4'-P-C4' energy: -134.673 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -143.467 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1725.932816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.932816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.303915 (E_RNA) where: Base-Base interactions energy: -1191.570 where: short stacking energy: -485.636 Base-Backbone interact. energy: -2.493 local terms energy: -540.240690 where: bonds (distance) C4'-P energy: -100.700 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -118.649 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -137.771 Dist. restrs. and SS energy: 8.371 (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: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1569.379926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.379926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.015656 (E_RNA) where: Base-Base interactions energy: -1118.522 where: short stacking energy: -470.221 Base-Backbone interact. energy: 1.284 local terms energy: -467.777385 where: bonds (distance) C4'-P energy: -86.702 bonds (distance) P-C4' energy: -83.736 flat angles C4'-P-C4' energy: -107.732 flat angles P-C4'-P energy: -63.402 tors. eta vs tors. theta energy: -126.206 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2410.246141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.246141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.239938 (E_RNA) where: Base-Base interactions energy: -1679.436 where: short stacking energy: -710.115 Base-Backbone interact. energy: -2.638 local terms energy: -738.166037 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -127.140 flat angles C4'-P-C4' energy: -149.917 flat angles P-C4'-P energy: -99.466 tors. eta vs tors. theta energy: -228.704 Dist. restrs. and SS energy: 9.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2320.816839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.816839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.095325 (E_RNA) where: Base-Base interactions energy: -1614.879 where: short stacking energy: -718.511 Base-Backbone interact. energy: -2.366 local terms energy: -714.849943 where: bonds (distance) C4'-P energy: -132.722 bonds (distance) P-C4' energy: -117.741 flat angles C4'-P-C4' energy: -147.981 flat angles P-C4'-P energy: -99.644 tors. eta vs tors. theta energy: -216.761 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2238.879869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.879869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.254244 (E_RNA) where: Base-Base interactions energy: -1558.633 where: short stacking energy: -687.330 Base-Backbone interact. energy: -1.384 local terms energy: -685.237059 where: bonds (distance) C4'-P energy: -110.111 bonds (distance) P-C4' energy: -125.167 flat angles C4'-P-C4' energy: -138.144 flat angles P-C4'-P energy: -104.168 tors. eta vs tors. theta energy: -207.647 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: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2171.168328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.168328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.404250 (E_RNA) where: Base-Base interactions energy: -1514.941 where: short stacking energy: -648.399 Base-Backbone interact. energy: -1.311 local terms energy: -664.152390 where: bonds (distance) C4'-P energy: -132.006 bonds (distance) P-C4' energy: -109.960 flat angles C4'-P-C4' energy: -145.287 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -191.815 Dist. restrs. and SS energy: 9.236 (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: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2071.098105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.098105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.291191 (E_RNA) where: Base-Base interactions energy: -1447.535 where: short stacking energy: -619.440 Base-Backbone interact. energy: -2.397 local terms energy: -632.358262 where: bonds (distance) C4'-P energy: -120.062 bonds (distance) P-C4' energy: -117.752 flat angles C4'-P-C4' energy: -128.904 flat angles P-C4'-P energy: -84.968 tors. eta vs tors. theta energy: -180.672 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2045.810727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.810727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.131476 (E_RNA) where: Base-Base interactions energy: -1440.073 where: short stacking energy: -623.900 Base-Backbone interact. energy: -2.383 local terms energy: -613.675344 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -105.123 flat angles C4'-P-C4' energy: -136.723 flat angles P-C4'-P energy: -69.397 tors. eta vs tors. theta energy: -196.305 Dist. restrs. and SS energy: 10.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1959.741369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.741369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.718654 (E_RNA) where: Base-Base interactions energy: -1382.096 where: short stacking energy: -609.762 Base-Backbone interact. energy: -1.587 local terms energy: -584.035959 where: bonds (distance) C4'-P energy: -94.994 bonds (distance) P-C4' energy: -117.173 flat angles C4'-P-C4' energy: -122.462 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -175.564 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1854.332409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.332409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.325535 (E_RNA) where: Base-Base interactions energy: -1281.107 where: short stacking energy: -540.905 Base-Backbone interact. energy: 0.616 local terms energy: -579.834370 where: bonds (distance) C4'-P energy: -98.221 bonds (distance) P-C4' energy: -110.680 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -73.393 tors. eta vs tors. theta energy: -164.298 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1749.307349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.307349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.398921 (E_RNA) where: Base-Base interactions energy: -1240.642 where: short stacking energy: -520.489 Base-Backbone interact. energy: -2.210 local terms energy: -513.546497 where: bonds (distance) C4'-P energy: -109.501 bonds (distance) P-C4' energy: -84.378 flat angles C4'-P-C4' energy: -115.357 flat angles P-C4'-P energy: -59.687 tors. eta vs tors. theta energy: -144.624 Dist. restrs. and SS energy: 7.092 (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: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1600.324566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.324566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.402656 (E_RNA) where: Base-Base interactions energy: -1114.643 where: short stacking energy: -460.095 Base-Backbone interact. energy: 2.049 local terms energy: -498.808672 where: bonds (distance) C4'-P energy: -107.035 bonds (distance) P-C4' energy: -120.032 flat angles C4'-P-C4' energy: -105.684 flat angles P-C4'-P energy: -56.656 tors. eta vs tors. theta energy: -109.402 Dist. restrs. and SS energy: 11.078 (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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2394.088331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.088331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.574087 (E_RNA) where: Base-Base interactions energy: -1663.108 where: short stacking energy: -732.072 Base-Backbone interact. energy: -2.756 local terms energy: -737.709685 where: bonds (distance) C4'-P energy: -118.446 bonds (distance) P-C4' energy: -126.625 flat angles C4'-P-C4' energy: -148.832 flat angles P-C4'-P energy: -111.886 tors. eta vs tors. theta energy: -231.921 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2315.085862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.085862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.454756 (E_RNA) where: Base-Base interactions energy: -1614.569 where: short stacking energy: -717.333 Base-Backbone interact. energy: -0.794 local terms energy: -711.091518 where: bonds (distance) C4'-P energy: -125.701 bonds (distance) P-C4' energy: -129.815 flat angles C4'-P-C4' energy: -147.485 flat angles P-C4'-P energy: -98.717 tors. eta vs tors. theta energy: -209.373 Dist. restrs. and SS energy: 11.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2242.665752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.665752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.846121 (E_RNA) where: Base-Base interactions energy: -1549.322 where: short stacking energy: -670.966 Base-Backbone interact. energy: -1.050 local terms energy: -698.474106 where: bonds (distance) C4'-P energy: -131.596 bonds (distance) P-C4' energy: -129.960 flat angles C4'-P-C4' energy: -144.108 flat angles P-C4'-P energy: -89.907 tors. eta vs tors. theta energy: -202.903 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: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2182.005781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.005781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.892221 (E_RNA) where: Base-Base interactions energy: -1511.171 where: short stacking energy: -653.370 Base-Backbone interact. energy: 0.104 local terms energy: -677.825171 where: bonds (distance) C4'-P energy: -126.997 bonds (distance) P-C4' energy: -119.888 flat angles C4'-P-C4' energy: -149.342 flat angles P-C4'-P energy: -84.163 tors. eta vs tors. theta energy: -197.435 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2082.307303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.307303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.087425 (E_RNA) where: Base-Base interactions energy: -1472.257 where: short stacking energy: -622.359 Base-Backbone interact. energy: -0.439 local terms energy: -623.391837 where: bonds (distance) C4'-P energy: -116.530 bonds (distance) P-C4' energy: -123.547 flat angles C4'-P-C4' energy: -123.813 flat angles P-C4'-P energy: -76.286 tors. eta vs tors. theta energy: -183.216 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: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2049.925875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.925875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.587108 (E_RNA) where: Base-Base interactions energy: -1446.509 where: short stacking energy: -611.630 Base-Backbone interact. energy: -1.703 local terms energy: -607.374479 where: bonds (distance) C4'-P energy: -84.066 bonds (distance) P-C4' energy: -114.136 flat angles C4'-P-C4' energy: -136.503 flat angles P-C4'-P energy: -83.027 tors. eta vs tors. theta energy: -189.642 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1929.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.245008 (E_RNA) where: Base-Base interactions energy: -1375.264 where: short stacking energy: -596.077 Base-Backbone interact. energy: -1.123 local terms energy: -564.857885 where: bonds (distance) C4'-P energy: -96.902 bonds (distance) P-C4' energy: -100.755 flat angles C4'-P-C4' energy: -120.888 flat angles P-C4'-P energy: -87.061 tors. eta vs tors. theta energy: -159.251 Dist. restrs. and SS energy: 11.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1860.840824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.840824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.923764 (E_RNA) where: Base-Base interactions energy: -1288.305 where: short stacking energy: -532.942 Base-Backbone interact. energy: 0.907 local terms energy: -579.525675 where: bonds (distance) C4'-P energy: -106.963 bonds (distance) P-C4' energy: -102.866 flat angles C4'-P-C4' energy: -129.604 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -154.480 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: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1717.321114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.321114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.878565 (E_RNA) where: Base-Base interactions energy: -1203.044 where: short stacking energy: -519.757 Base-Backbone interact. energy: -0.757 local terms energy: -527.077908 where: bonds (distance) C4'-P energy: -85.130 bonds (distance) P-C4' energy: -100.234 flat angles C4'-P-C4' energy: -118.069 flat angles P-C4'-P energy: -73.152 tors. eta vs tors. theta energy: -150.493 Dist. restrs. and SS energy: 13.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1622.087732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.087732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.033592 (E_RNA) where: Base-Base interactions energy: -1142.991 where: short stacking energy: -467.662 Base-Backbone interact. energy: 4.991 local terms energy: -496.034329 where: bonds (distance) C4'-P energy: -93.112 bonds (distance) P-C4' energy: -97.757 flat angles C4'-P-C4' energy: -115.538 flat angles P-C4'-P energy: -62.547 tors. eta vs tors. theta energy: -127.080 Dist. restrs. and SS energy: 11.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2385.458328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.458328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.087550 (E_RNA) where: Base-Base interactions energy: -1673.605 where: short stacking energy: -725.498 Base-Backbone interact. energy: -5.583 local terms energy: -716.899356 where: bonds (distance) C4'-P energy: -121.806 bonds (distance) P-C4' energy: -131.202 flat angles C4'-P-C4' energy: -144.167 flat angles P-C4'-P energy: -106.832 tors. eta vs tors. theta energy: -212.893 Dist. restrs. and SS energy: 10.629 (S_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: 432 Temperature: 0.950000 Total energy: -2333.259921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.259921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.668441 (E_RNA) where: Base-Base interactions energy: -1637.374 where: short stacking energy: -716.726 Base-Backbone interact. energy: -0.908 local terms energy: -703.386647 where: bonds (distance) C4'-P energy: -113.470 bonds (distance) P-C4' energy: -125.692 flat angles C4'-P-C4' energy: -144.637 flat angles P-C4'-P energy: -102.661 tors. eta vs tors. theta energy: -216.927 Dist. restrs. and SS energy: 8.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2201.038565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.038565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.001444 (E_RNA) where: Base-Base interactions energy: -1528.736 where: short stacking energy: -678.630 Base-Backbone interact. energy: 1.142 local terms energy: -682.407869 where: bonds (distance) C4'-P energy: -130.281 bonds (distance) P-C4' energy: -104.855 flat angles C4'-P-C4' energy: -148.499 flat angles P-C4'-P energy: -95.851 tors. eta vs tors. theta energy: -202.921 Dist. restrs. and SS energy: 8.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2192.239835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.239835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.717790 (E_RNA) where: Base-Base interactions energy: -1512.410 where: short stacking energy: -656.464 Base-Backbone interact. energy: 1.187 local terms energy: -688.494558 where: bonds (distance) C4'-P energy: -106.841 bonds (distance) P-C4' energy: -132.256 flat angles C4'-P-C4' energy: -151.291 flat angles P-C4'-P energy: -96.192 tors. eta vs tors. theta energy: -201.914 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2063.403845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.403845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.904688 (E_RNA) where: Base-Base interactions energy: -1421.930 where: short stacking energy: -599.977 Base-Backbone interact. energy: -1.173 local terms energy: -651.801520 where: bonds (distance) C4'-P energy: -104.542 bonds (distance) P-C4' energy: -130.304 flat angles C4'-P-C4' energy: -134.780 flat angles P-C4'-P energy: -92.624 tors. eta vs tors. theta energy: -189.551 Dist. restrs. and SS energy: 11.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2021.763381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.763381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.409346 (E_RNA) where: Base-Base interactions energy: -1412.059 where: short stacking energy: -602.846 Base-Backbone interact. energy: -0.654 local terms energy: -617.695757 where: bonds (distance) C4'-P energy: -117.268 bonds (distance) P-C4' energy: -97.146 flat angles C4'-P-C4' energy: -136.837 flat angles P-C4'-P energy: -94.272 tors. eta vs tors. theta energy: -172.172 Dist. restrs. and SS energy: 8.646 (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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1904.932179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.932179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.708069 (E_RNA) where: Base-Base interactions energy: -1343.492 where: short stacking energy: -559.510 Base-Backbone interact. energy: 1.549 local terms energy: -573.765339 where: bonds (distance) C4'-P energy: -111.479 bonds (distance) P-C4' energy: -98.611 flat angles C4'-P-C4' energy: -128.039 flat angles P-C4'-P energy: -77.020 tors. eta vs tors. theta energy: -158.616 Dist. restrs. and SS energy: 10.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1844.273049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.273049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.037416 (E_RNA) where: Base-Base interactions energy: -1272.754 where: short stacking energy: -569.004 Base-Backbone interact. energy: -1.522 local terms energy: -576.761410 where: bonds (distance) C4'-P energy: -113.287 bonds (distance) P-C4' energy: -105.364 flat angles C4'-P-C4' energy: -128.587 flat angles P-C4'-P energy: -74.016 tors. eta vs tors. theta energy: -155.508 Dist. restrs. and SS energy: 6.764 (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: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1753.741712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.741712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.301347 (E_RNA) where: Base-Base interactions energy: -1233.569 where: short stacking energy: -507.168 Base-Backbone interact. energy: 0.831 local terms energy: -530.562692 where: bonds (distance) C4'-P energy: -87.860 bonds (distance) P-C4' energy: -119.004 flat angles C4'-P-C4' energy: -109.926 flat angles P-C4'-P energy: -68.005 tors. eta vs tors. theta energy: -145.767 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1538.804545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.804545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.945661 (E_RNA) where: Base-Base interactions energy: -1083.439 where: short stacking energy: -431.590 Base-Backbone interact. energy: -1.092 local terms energy: -475.414111 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -103.554 flat angles C4'-P-C4' energy: -105.045 flat angles P-C4'-P energy: -60.896 tors. eta vs tors. theta energy: -122.768 Dist. restrs. and SS energy: 21.141 (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: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2412.005428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.005428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.146673 (E_RNA) where: Base-Base interactions energy: -1696.558 where: short stacking energy: -708.827 Base-Backbone interact. energy: -3.658 local terms energy: -722.930677 where: bonds (distance) C4'-P energy: -134.910 bonds (distance) P-C4' energy: -128.162 flat angles C4'-P-C4' energy: -142.308 flat angles P-C4'-P energy: -103.469 tors. eta vs tors. theta energy: -214.081 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2317.945343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.945343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.016230 (E_RNA) where: Base-Base interactions energy: -1597.933 where: short stacking energy: -698.887 Base-Backbone interact. energy: -0.738 local terms energy: -728.345646 where: bonds (distance) C4'-P energy: -124.949 bonds (distance) P-C4' energy: -137.298 flat angles C4'-P-C4' energy: -145.555 flat angles P-C4'-P energy: -106.262 tors. eta vs tors. theta energy: -214.282 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2238.693809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.693809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.216274 (E_RNA) where: Base-Base interactions energy: -1546.379 where: short stacking energy: -662.504 Base-Backbone interact. energy: -1.134 local terms energy: -700.702918 where: bonds (distance) C4'-P energy: -134.803 bonds (distance) P-C4' energy: -114.778 flat angles C4'-P-C4' energy: -152.871 flat angles P-C4'-P energy: -87.360 tors. eta vs tors. theta energy: -210.891 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2197.347610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.347610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.461009 (E_RNA) where: Base-Base interactions energy: -1524.661 where: short stacking energy: -658.681 Base-Backbone interact. energy: -2.550 local terms energy: -676.249331 where: bonds (distance) C4'-P energy: -120.181 bonds (distance) P-C4' energy: -127.839 flat angles C4'-P-C4' energy: -145.609 flat angles P-C4'-P energy: -85.544 tors. eta vs tors. theta energy: -197.076 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: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2102.012625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.012625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.883529 (E_RNA) where: Base-Base interactions energy: -1453.162 where: short stacking energy: -629.056 Base-Backbone interact. energy: -0.785 local terms energy: -661.936330 where: bonds (distance) C4'-P energy: -116.278 bonds (distance) P-C4' energy: -121.341 flat angles C4'-P-C4' energy: -141.299 flat angles P-C4'-P energy: -90.597 tors. eta vs tors. theta energy: -192.421 Dist. restrs. and SS energy: 13.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2051.391862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.391862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.522184 (E_RNA) where: Base-Base interactions energy: -1425.215 where: short stacking energy: -594.738 Base-Backbone interact. energy: 1.274 local terms energy: -631.581314 where: bonds (distance) C4'-P energy: -110.481 bonds (distance) P-C4' energy: -106.092 flat angles C4'-P-C4' energy: -134.328 flat angles P-C4'-P energy: -90.319 tors. eta vs tors. theta energy: -190.362 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1963.789422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.789422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.328285 (E_RNA) where: Base-Base interactions energy: -1366.193 where: short stacking energy: -570.430 Base-Backbone interact. energy: -3.168 local terms energy: -601.967237 where: bonds (distance) C4'-P energy: -104.533 bonds (distance) P-C4' energy: -112.534 flat angles C4'-P-C4' energy: -129.948 flat angles P-C4'-P energy: -83.578 tors. eta vs tors. theta energy: -171.374 Dist. restrs. and SS energy: 7.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1831.745429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.745429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.314706 (E_RNA) where: Base-Base interactions energy: -1279.279 where: short stacking energy: -521.632 Base-Backbone interact. energy: 6.176 local terms energy: -570.212036 where: bonds (distance) C4'-P energy: -93.020 bonds (distance) P-C4' energy: -105.012 flat angles C4'-P-C4' energy: -125.618 flat angles P-C4'-P energy: -90.250 tors. eta vs tors. theta energy: -156.312 Dist. restrs. and SS energy: 11.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1758.433018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.433018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.269113 (E_RNA) where: Base-Base interactions energy: -1254.882 where: short stacking energy: -517.970 Base-Backbone interact. energy: -2.973 local terms energy: -520.414087 where: bonds (distance) C4'-P energy: -86.440 bonds (distance) P-C4' energy: -108.623 flat angles C4'-P-C4' energy: -119.866 flat angles P-C4'-P energy: -61.845 tors. eta vs tors. theta energy: -143.641 Dist. restrs. and SS energy: 19.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1561.872216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.872216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.589825 (E_RNA) where: Base-Base interactions energy: -1139.208 where: short stacking energy: -455.575 Base-Backbone interact. energy: 6.738 local terms energy: -443.119644 where: bonds (distance) C4'-P energy: -72.790 bonds (distance) P-C4' energy: -100.452 flat angles C4'-P-C4' energy: -85.790 flat angles P-C4'-P energy: -54.550 tors. eta vs tors. theta energy: -129.537 Dist. restrs. and SS energy: 13.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2394.415437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.415437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.284103 (E_RNA) where: Base-Base interactions energy: -1681.993 where: short stacking energy: -709.158 Base-Backbone interact. energy: -5.144 local terms energy: -718.147066 where: bonds (distance) C4'-P energy: -118.637 bonds (distance) P-C4' energy: -141.127 flat angles C4'-P-C4' energy: -141.954 flat angles P-C4'-P energy: -95.316 tors. eta vs tors. theta energy: -221.114 Dist. restrs. and SS energy: 10.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2286.968719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.968719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.802082 (E_RNA) where: Base-Base interactions energy: -1595.231 where: short stacking energy: -704.192 Base-Backbone interact. energy: 2.133 local terms energy: -700.703796 where: bonds (distance) C4'-P energy: -121.464 bonds (distance) P-C4' energy: -126.583 flat angles C4'-P-C4' energy: -145.049 flat angles P-C4'-P energy: -95.410 tors. eta vs tors. theta energy: -212.197 Dist. restrs. and SS energy: 6.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2223.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.177282 (E_RNA) where: Base-Base interactions energy: -1550.363 where: short stacking energy: -662.367 Base-Backbone interact. energy: -2.535 local terms energy: -679.278752 where: bonds (distance) C4'-P energy: -107.743 bonds (distance) P-C4' energy: -131.709 flat angles C4'-P-C4' energy: -139.236 flat angles P-C4'-P energy: -96.252 tors. eta vs tors. theta energy: -204.338 Dist. restrs. and SS energy: 8.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2185.225879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.225879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.270983 (E_RNA) where: Base-Base interactions energy: -1519.214 where: short stacking energy: -671.052 Base-Backbone interact. energy: 1.272 local terms energy: -671.328667 where: bonds (distance) C4'-P energy: -110.315 bonds (distance) P-C4' energy: -119.465 flat angles C4'-P-C4' energy: -138.888 flat angles P-C4'-P energy: -101.007 tors. eta vs tors. theta energy: -201.655 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2078.145637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.145637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.088813 (E_RNA) where: Base-Base interactions energy: -1474.363 where: short stacking energy: -618.181 Base-Backbone interact. energy: -2.495 local terms energy: -606.229904 where: bonds (distance) C4'-P energy: -113.339 bonds (distance) P-C4' energy: -112.319 flat angles C4'-P-C4' energy: -131.611 flat angles P-C4'-P energy: -70.043 tors. eta vs tors. theta energy: -178.917 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2026.438760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.438760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.837392 (E_RNA) where: Base-Base interactions energy: -1387.745 where: short stacking energy: -593.690 Base-Backbone interact. energy: -0.324 local terms energy: -641.768938 where: bonds (distance) C4'-P energy: -113.299 bonds (distance) P-C4' energy: -133.274 flat angles C4'-P-C4' energy: -126.861 flat angles P-C4'-P energy: -80.950 tors. eta vs tors. theta energy: -187.384 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1977.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.467145 (E_RNA) where: Base-Base interactions energy: -1383.445 where: short stacking energy: -575.828 Base-Backbone interact. energy: 3.561 local terms energy: -600.583462 where: bonds (distance) C4'-P energy: -115.521 bonds (distance) P-C4' energy: -116.956 flat angles C4'-P-C4' energy: -128.482 flat angles P-C4'-P energy: -76.763 tors. eta vs tors. theta energy: -162.863 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1834.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.660881 (E_RNA) where: Base-Base interactions energy: -1283.638 where: short stacking energy: -548.665 Base-Backbone interact. energy: -2.259 local terms energy: -558.764732 where: bonds (distance) C4'-P energy: -92.866 bonds (distance) P-C4' energy: -108.292 flat angles C4'-P-C4' energy: -112.731 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -178.577 Dist. restrs. and SS energy: 10.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1745.717193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.717193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.358992 (E_RNA) where: Base-Base interactions energy: -1244.236 where: short stacking energy: -509.257 Base-Backbone interact. energy: -2.581 local terms energy: -513.541985 where: bonds (distance) C4'-P energy: -96.114 bonds (distance) P-C4' energy: -100.634 flat angles C4'-P-C4' energy: -123.718 flat angles P-C4'-P energy: -59.240 tors. eta vs tors. theta energy: -133.836 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1554.017900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.017900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.500862 (E_RNA) where: Base-Base interactions energy: -1097.344 where: short stacking energy: -443.907 Base-Backbone interact. energy: 5.876 local terms energy: -479.032821 where: bonds (distance) C4'-P energy: -93.600 bonds (distance) P-C4' energy: -100.097 flat angles C4'-P-C4' energy: -115.758 flat angles P-C4'-P energy: -66.891 tors. eta vs tors. theta energy: -102.686 Dist. restrs. and SS energy: 16.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2396.230765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.230765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.296536 (E_RNA) where: Base-Base interactions energy: -1669.542 where: short stacking energy: -732.363 Base-Backbone interact. energy: -2.754 local terms energy: -734.000867 where: bonds (distance) C4'-P energy: -137.600 bonds (distance) P-C4' energy: -124.109 flat angles C4'-P-C4' energy: -157.776 flat angles P-C4'-P energy: -90.647 tors. eta vs tors. theta energy: -223.870 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2291.681608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.681608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.586803 (E_RNA) where: Base-Base interactions energy: -1594.017 where: short stacking energy: -693.541 Base-Backbone interact. energy: -0.926 local terms energy: -701.643329 where: bonds (distance) C4'-P energy: -122.308 bonds (distance) P-C4' energy: -126.927 flat angles C4'-P-C4' energy: -147.313 flat angles P-C4'-P energy: -100.878 tors. eta vs tors. theta energy: -204.218 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: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2232.936007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.936007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.536554 (E_RNA) where: Base-Base interactions energy: -1543.858 where: short stacking energy: -671.024 Base-Backbone interact. energy: -4.167 local terms energy: -688.511777 where: bonds (distance) C4'-P energy: -115.741 bonds (distance) P-C4' energy: -129.849 flat angles C4'-P-C4' energy: -145.463 flat angles P-C4'-P energy: -94.286 tors. eta vs tors. theta energy: -203.172 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2210.958991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.958991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.591012 (E_RNA) where: Base-Base interactions energy: -1527.711 where: short stacking energy: -665.004 Base-Backbone interact. energy: 0.100 local terms energy: -687.980302 where: bonds (distance) C4'-P energy: -113.331 bonds (distance) P-C4' energy: -123.893 flat angles C4'-P-C4' energy: -152.156 flat angles P-C4'-P energy: -94.273 tors. eta vs tors. theta energy: -204.327 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2089.985607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.985607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.542525 (E_RNA) where: Base-Base interactions energy: -1471.427 where: short stacking energy: -657.484 Base-Backbone interact. energy: -0.887 local terms energy: -624.228466 where: bonds (distance) C4'-P energy: -104.625 bonds (distance) P-C4' energy: -96.771 flat angles C4'-P-C4' energy: -137.573 flat angles P-C4'-P energy: -87.259 tors. eta vs tors. theta energy: -197.999 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: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2024.321110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.321110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.565378 (E_RNA) where: Base-Base interactions energy: -1396.167 where: short stacking energy: -588.842 Base-Backbone interact. energy: -3.469 local terms energy: -632.929041 where: bonds (distance) C4'-P energy: -117.455 bonds (distance) P-C4' energy: -127.761 flat angles C4'-P-C4' energy: -132.394 flat angles P-C4'-P energy: -77.455 tors. eta vs tors. theta energy: -177.865 Dist. restrs. and SS energy: 8.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1892.062201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.062201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.572461 (E_RNA) where: Base-Base interactions energy: -1334.314 where: short stacking energy: -550.335 Base-Backbone interact. energy: -3.058 local terms energy: -560.201029 where: bonds (distance) C4'-P energy: -89.716 bonds (distance) P-C4' energy: -109.244 flat angles C4'-P-C4' energy: -129.613 flat angles P-C4'-P energy: -75.084 tors. eta vs tors. theta energy: -156.544 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: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1856.477620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.477620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.146668 (E_RNA) where: Base-Base interactions energy: -1299.662 where: short stacking energy: -540.480 Base-Backbone interact. energy: 2.207 local terms energy: -572.692077 where: bonds (distance) C4'-P energy: -96.151 bonds (distance) P-C4' energy: -107.742 flat angles C4'-P-C4' energy: -135.834 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -156.595 Dist. restrs. and SS energy: 13.669 (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: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1770.576934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.576934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.172826 (E_RNA) where: Base-Base interactions energy: -1264.585 where: short stacking energy: -518.733 Base-Backbone interact. energy: -2.071 local terms energy: -521.516924 where: bonds (distance) C4'-P energy: -85.795 bonds (distance) P-C4' energy: -95.257 flat angles C4'-P-C4' energy: -116.940 flat angles P-C4'-P energy: -81.076 tors. eta vs tors. theta energy: -142.450 Dist. restrs. and SS energy: 17.596 (S_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: 435 Temperature: 1.350000 Total energy: -1616.515332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.515332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.778373 (E_RNA) where: Base-Base interactions energy: -1164.394 where: short stacking energy: -480.957 Base-Backbone interact. energy: 5.117 local terms energy: -473.501433 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -102.872 flat angles C4'-P-C4' energy: -112.100 flat angles P-C4'-P energy: -68.664 tors. eta vs tors. theta energy: -134.706 Dist. restrs. and SS energy: 16.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2393.300042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.300042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.694961 (E_RNA) where: Base-Base interactions energy: -1675.439 where: short stacking energy: -714.861 Base-Backbone interact. energy: -3.212 local terms energy: -725.043388 where: bonds (distance) C4'-P energy: -110.459 bonds (distance) P-C4' energy: -134.307 flat angles C4'-P-C4' energy: -158.904 flat angles P-C4'-P energy: -103.763 tors. eta vs tors. theta energy: -217.610 Dist. restrs. and SS energy: 10.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2319.301654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.301654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.795010 (E_RNA) where: Base-Base interactions energy: -1610.339 where: short stacking energy: -698.061 Base-Backbone interact. energy: -1.178 local terms energy: -716.277805 where: bonds (distance) C4'-P energy: -130.308 bonds (distance) P-C4' energy: -122.881 flat angles C4'-P-C4' energy: -149.886 flat angles P-C4'-P energy: -100.874 tors. eta vs tors. theta energy: -212.329 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2226.962501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.962501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.578669 (E_RNA) where: Base-Base interactions energy: -1557.676 where: short stacking energy: -677.168 Base-Backbone interact. energy: -0.306 local terms energy: -673.596464 where: bonds (distance) C4'-P energy: -112.143 bonds (distance) P-C4' energy: -123.008 flat angles C4'-P-C4' energy: -127.594 flat angles P-C4'-P energy: -98.939 tors. eta vs tors. theta energy: -211.913 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2162.313239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.313239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.216995 (E_RNA) where: Base-Base interactions energy: -1499.840 where: short stacking energy: -650.399 Base-Backbone interact. energy: 2.269 local terms energy: -669.646035 where: bonds (distance) C4'-P energy: -99.571 bonds (distance) P-C4' energy: -136.271 flat angles C4'-P-C4' energy: -137.283 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -197.998 Dist. restrs. and SS energy: 4.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2124.204725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.204725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.315423 (E_RNA) where: Base-Base interactions energy: -1478.269 where: short stacking energy: -644.555 Base-Backbone interact. energy: 0.670 local terms energy: -654.716257 where: bonds (distance) C4'-P energy: -104.626 bonds (distance) P-C4' energy: -110.621 flat angles C4'-P-C4' energy: -142.255 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -199.870 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1998.815311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.815311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.487961 (E_RNA) where: Base-Base interactions energy: -1399.218 where: short stacking energy: -610.695 Base-Backbone interact. energy: -2.431 local terms energy: -604.839256 where: bonds (distance) C4'-P energy: -103.948 bonds (distance) P-C4' energy: -99.683 flat angles C4'-P-C4' energy: -125.276 flat angles P-C4'-P energy: -83.178 tors. eta vs tors. theta energy: -192.755 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1935.510212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.510212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.924331 (E_RNA) where: Base-Base interactions energy: -1350.878 where: short stacking energy: -577.290 Base-Backbone interact. energy: 1.607 local terms energy: -592.653240 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -124.059 flat angles C4'-P-C4' energy: -135.918 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -161.309 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: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1810.270044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.270044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.768923 (E_RNA) where: Base-Base interactions energy: -1267.703 where: short stacking energy: -512.966 Base-Backbone interact. energy: -0.721 local terms energy: -552.344288 where: bonds (distance) C4'-P energy: -101.371 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -125.286 flat angles P-C4'-P energy: -77.623 tors. eta vs tors. theta energy: -158.512 Dist. restrs. and SS energy: 10.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1776.283890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.283890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.674998 (E_RNA) where: Base-Base interactions energy: -1244.564 where: short stacking energy: -519.535 Base-Backbone interact. energy: 3.325 local terms energy: -551.435976 where: bonds (distance) C4'-P energy: -109.897 bonds (distance) P-C4' energy: -99.831 flat angles C4'-P-C4' energy: -120.985 flat angles P-C4'-P energy: -80.041 tors. eta vs tors. theta energy: -140.682 Dist. restrs. and SS energy: 16.391 (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: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1574.724377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.724377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.209955 (E_RNA) where: Base-Base interactions energy: -1090.950 where: short stacking energy: -443.111 Base-Backbone interact. energy: 2.873 local terms energy: -497.133105 where: bonds (distance) C4'-P energy: -106.978 bonds (distance) P-C4' energy: -78.474 flat angles C4'-P-C4' energy: -116.122 flat angles P-C4'-P energy: -80.418 tors. eta vs tors. theta energy: -115.140 Dist. restrs. and SS energy: 10.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2404.703373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.703373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.221319 (E_RNA) where: Base-Base interactions energy: -1689.409 where: short stacking energy: -726.476 Base-Backbone interact. energy: -5.628 local terms energy: -719.183878 where: bonds (distance) C4'-P energy: -106.957 bonds (distance) P-C4' energy: -132.276 flat angles C4'-P-C4' energy: -154.253 flat angles P-C4'-P energy: -103.400 tors. eta vs tors. theta energy: -222.297 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2293.894076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.894076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.064383 (E_RNA) where: Base-Base interactions energy: -1565.732 where: short stacking energy: -719.173 Base-Backbone interact. energy: -4.676 local terms energy: -732.656569 where: bonds (distance) C4'-P energy: -121.887 bonds (distance) P-C4' energy: -131.933 flat angles C4'-P-C4' energy: -154.495 flat angles P-C4'-P energy: -104.996 tors. eta vs tors. theta energy: -219.345 Dist. restrs. and SS energy: 9.170 (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: 437 Temperature: 1.000000 Total energy: -2252.879971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.879971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.523783 (E_RNA) where: Base-Base interactions energy: -1577.003 where: short stacking energy: -686.650 Base-Backbone interact. energy: -0.038 local terms energy: -679.482738 where: bonds (distance) C4'-P energy: -104.815 bonds (distance) P-C4' energy: -133.123 flat angles C4'-P-C4' energy: -155.100 flat angles P-C4'-P energy: -80.536 tors. eta vs tors. theta energy: -205.909 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2174.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.445279 (E_RNA) where: Base-Base interactions energy: -1510.004 where: short stacking energy: -675.672 Base-Backbone interact. energy: 1.199 local terms energy: -670.639976 where: bonds (distance) C4'-P energy: -119.138 bonds (distance) P-C4' energy: -112.111 flat angles C4'-P-C4' energy: -133.834 flat angles P-C4'-P energy: -110.100 tors. eta vs tors. theta energy: -195.458 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2106.407167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.407167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.366965 (E_RNA) where: Base-Base interactions energy: -1476.044 where: short stacking energy: -637.546 Base-Backbone interact. energy: -0.719 local terms energy: -635.604605 where: bonds (distance) C4'-P energy: -110.193 bonds (distance) P-C4' energy: -104.904 flat angles C4'-P-C4' energy: -141.983 flat angles P-C4'-P energy: -94.589 tors. eta vs tors. theta energy: -183.934 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1967.965104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.965104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.856760 (E_RNA) where: Base-Base interactions energy: -1337.955 where: short stacking energy: -578.295 Base-Backbone interact. energy: 1.049 local terms energy: -639.951201 where: bonds (distance) C4'-P energy: -126.375 bonds (distance) P-C4' energy: -114.011 flat angles C4'-P-C4' energy: -139.002 flat angles P-C4'-P energy: -90.390 tors. eta vs tors. theta energy: -170.174 Dist. restrs. and SS energy: 8.892 (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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1936.838323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.838323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.270206 (E_RNA) where: Base-Base interactions energy: -1342.278 where: short stacking energy: -573.155 Base-Backbone interact. energy: -0.742 local terms energy: -597.250385 where: bonds (distance) C4'-P energy: -111.421 bonds (distance) P-C4' energy: -97.771 flat angles C4'-P-C4' energy: -128.156 flat angles P-C4'-P energy: -80.384 tors. eta vs tors. theta energy: -179.519 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1764.056958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.056958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.558871 (E_RNA) where: Base-Base interactions energy: -1233.985 where: short stacking energy: -505.531 Base-Backbone interact. energy: -0.914 local terms energy: -546.659729 where: bonds (distance) C4'-P energy: -112.377 bonds (distance) P-C4' energy: -99.440 flat angles C4'-P-C4' energy: -111.250 flat angles P-C4'-P energy: -80.086 tors. eta vs tors. theta energy: -143.508 Dist. restrs. and SS energy: 17.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1751.296133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.296133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.476275 (E_RNA) where: Base-Base interactions energy: -1236.554 where: short stacking energy: -513.647 Base-Backbone interact. energy: -2.455 local terms energy: -520.467486 where: bonds (distance) C4'-P energy: -69.544 bonds (distance) P-C4' energy: -111.772 flat angles C4'-P-C4' energy: -126.170 flat angles P-C4'-P energy: -76.560 tors. eta vs tors. theta energy: -136.420 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: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1575.934115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.934115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.165815 (E_RNA) where: Base-Base interactions energy: -1077.923 where: short stacking energy: -444.051 Base-Backbone interact. energy: -1.869 local terms energy: -512.373257 where: bonds (distance) C4'-P energy: -111.838 bonds (distance) P-C4' energy: -116.763 flat angles C4'-P-C4' energy: -97.622 flat angles P-C4'-P energy: -70.452 tors. eta vs tors. theta energy: -115.698 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2400.209718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.209718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.239381 (E_RNA) where: Base-Base interactions energy: -1689.472 where: short stacking energy: -720.989 Base-Backbone interact. energy: -1.795 local terms energy: -717.972415 where: bonds (distance) C4'-P energy: -119.095 bonds (distance) P-C4' energy: -127.874 flat angles C4'-P-C4' energy: -152.913 flat angles P-C4'-P energy: -101.223 tors. eta vs tors. theta energy: -216.867 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2327.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.339123 (E_RNA) where: Base-Base interactions energy: -1599.219 where: short stacking energy: -720.346 Base-Backbone interact. energy: -3.094 local terms energy: -727.025872 where: bonds (distance) C4'-P energy: -122.202 bonds (distance) P-C4' energy: -125.153 flat angles C4'-P-C4' energy: -160.688 flat angles P-C4'-P energy: -102.771 tors. eta vs tors. theta energy: -216.212 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2235.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.096109 (E_RNA) where: Base-Base interactions energy: -1552.356 where: short stacking energy: -680.637 Base-Backbone interact. energy: -1.982 local terms energy: -688.757519 where: bonds (distance) C4'-P energy: -120.038 bonds (distance) P-C4' energy: -131.842 flat angles C4'-P-C4' energy: -138.236 flat angles P-C4'-P energy: -91.149 tors. eta vs tors. theta energy: -207.493 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2177.477001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.477001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.711385 (E_RNA) where: Base-Base interactions energy: -1506.538 where: short stacking energy: -663.892 Base-Backbone interact. energy: -2.446 local terms energy: -669.727480 where: bonds (distance) C4'-P energy: -122.217 bonds (distance) P-C4' energy: -107.137 flat angles C4'-P-C4' energy: -134.437 flat angles P-C4'-P energy: -91.696 tors. eta vs tors. theta energy: -214.241 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2089.734151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.734151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.189987 (E_RNA) where: Base-Base interactions energy: -1446.186 where: short stacking energy: -634.974 Base-Backbone interact. energy: 0.361 local terms energy: -651.365150 where: bonds (distance) C4'-P energy: -107.587 bonds (distance) P-C4' energy: -119.865 flat angles C4'-P-C4' energy: -140.786 flat angles P-C4'-P energy: -95.696 tors. eta vs tors. theta energy: -187.431 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2006.354553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.354553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.063067 (E_RNA) where: Base-Base interactions energy: -1371.066 where: short stacking energy: -590.354 Base-Backbone interact. energy: -0.230 local terms energy: -641.767265 where: bonds (distance) C4'-P energy: -110.673 bonds (distance) P-C4' energy: -127.527 flat angles C4'-P-C4' energy: -140.764 flat angles P-C4'-P energy: -90.872 tors. eta vs tors. theta energy: -171.930 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1964.194451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.194451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.887485 (E_RNA) where: Base-Base interactions energy: -1380.252 where: short stacking energy: -584.475 Base-Backbone interact. energy: -1.367 local terms energy: -591.267951 where: bonds (distance) C4'-P energy: -88.029 bonds (distance) P-C4' energy: -117.240 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -84.569 tors. eta vs tors. theta energy: -168.724 Dist. restrs. and SS energy: 8.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1797.088972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.088972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.462028 (E_RNA) where: Base-Base interactions energy: -1249.991 where: short stacking energy: -535.079 Base-Backbone interact. energy: 0.798 local terms energy: -554.269369 where: bonds (distance) C4'-P energy: -105.901 bonds (distance) P-C4' energy: -109.292 flat angles C4'-P-C4' energy: -127.735 flat angles P-C4'-P energy: -66.161 tors. eta vs tors. theta energy: -145.179 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1823.105849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.105849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.729855 (E_RNA) where: Base-Base interactions energy: -1315.804 where: short stacking energy: -573.341 Base-Backbone interact. energy: 1.104 local terms energy: -521.029671 where: bonds (distance) C4'-P energy: -82.253 bonds (distance) P-C4' energy: -101.729 flat angles C4'-P-C4' energy: -120.425 flat angles P-C4'-P energy: -64.266 tors. eta vs tors. theta energy: -152.357 Dist. restrs. and SS energy: 12.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1598.208624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.208624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.763842 (E_RNA) where: Base-Base interactions energy: -1122.691 where: short stacking energy: -462.952 Base-Backbone interact. energy: -1.483 local terms energy: -485.589433 where: bonds (distance) C4'-P energy: -87.395 bonds (distance) P-C4' energy: -106.213 flat angles C4'-P-C4' energy: -103.243 flat angles P-C4'-P energy: -60.372 tors. eta vs tors. theta energy: -128.366 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2375.986946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.986946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.419667 (E_RNA) where: Base-Base interactions energy: -1641.481 where: short stacking energy: -725.303 Base-Backbone interact. energy: -3.570 local terms energy: -742.368549 where: bonds (distance) C4'-P energy: -138.735 bonds (distance) P-C4' energy: -126.664 flat angles C4'-P-C4' energy: -154.484 flat angles P-C4'-P energy: -95.986 tors. eta vs tors. theta energy: -226.500 Dist. restrs. and SS energy: 11.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2293.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.586469 (E_RNA) where: Base-Base interactions energy: -1568.598 where: short stacking energy: -705.092 Base-Backbone interact. energy: -0.235 local terms energy: -728.753800 where: bonds (distance) C4'-P energy: -128.976 bonds (distance) P-C4' energy: -118.786 flat angles C4'-P-C4' energy: -150.128 flat angles P-C4'-P energy: -112.256 tors. eta vs tors. theta energy: -218.607 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: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2206.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.142287 (E_RNA) where: Base-Base interactions energy: -1552.798 where: short stacking energy: -676.678 Base-Backbone interact. energy: -0.447 local terms energy: -657.897764 where: bonds (distance) C4'-P energy: -110.677 bonds (distance) P-C4' energy: -102.084 flat angles C4'-P-C4' energy: -144.790 flat angles P-C4'-P energy: -95.608 tors. eta vs tors. theta energy: -204.739 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2159.160107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.160107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.038067 (E_RNA) where: Base-Base interactions energy: -1513.635 where: short stacking energy: -665.081 Base-Backbone interact. energy: 0.240 local terms energy: -653.643132 where: bonds (distance) C4'-P energy: -116.004 bonds (distance) P-C4' energy: -113.456 flat angles C4'-P-C4' energy: -141.361 flat angles P-C4'-P energy: -83.961 tors. eta vs tors. theta energy: -198.862 Dist. restrs. and SS energy: 7.878 (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: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2080.813566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.813566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.784268 (E_RNA) where: Base-Base interactions energy: -1414.725 where: short stacking energy: -643.636 Base-Backbone interact. energy: -2.627 local terms energy: -670.432597 where: bonds (distance) C4'-P energy: -118.926 bonds (distance) P-C4' energy: -120.239 flat angles C4'-P-C4' energy: -147.006 flat angles P-C4'-P energy: -103.048 tors. eta vs tors. theta energy: -181.213 Dist. restrs. and SS energy: 6.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1966.643599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.643599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.217288 (E_RNA) where: Base-Base interactions energy: -1360.966 where: short stacking energy: -597.671 Base-Backbone interact. energy: -0.200 local terms energy: -611.052140 where: bonds (distance) C4'-P energy: -116.115 bonds (distance) P-C4' energy: -106.365 flat angles C4'-P-C4' energy: -129.853 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -175.295 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1934.171734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.171734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.371349 (E_RNA) where: Base-Base interactions energy: -1377.898 where: short stacking energy: -586.275 Base-Backbone interact. energy: -0.809 local terms energy: -564.663702 where: bonds (distance) C4'-P energy: -91.456 bonds (distance) P-C4' energy: -95.093 flat angles C4'-P-C4' energy: -145.450 flat angles P-C4'-P energy: -77.342 tors. eta vs tors. theta energy: -155.322 Dist. restrs. and SS energy: 9.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1818.374085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.374085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.524546 (E_RNA) where: Base-Base interactions energy: -1311.641 where: short stacking energy: -553.128 Base-Backbone interact. energy: -1.394 local terms energy: -521.489305 where: bonds (distance) C4'-P energy: -106.649 bonds (distance) P-C4' energy: -97.973 flat angles C4'-P-C4' energy: -93.201 flat angles P-C4'-P energy: -77.253 tors. eta vs tors. theta energy: -146.414 Dist. restrs. and SS energy: 16.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1759.855421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.855421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.221097 (E_RNA) where: Base-Base interactions energy: -1268.542 where: short stacking energy: -534.926 Base-Backbone interact. energy: 2.922 local terms energy: -501.601464 where: bonds (distance) C4'-P energy: -94.931 bonds (distance) P-C4' energy: -85.441 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -66.674 tors. eta vs tors. theta energy: -149.979 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1564.379388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.379388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.820389 (E_RNA) where: Base-Base interactions energy: -1122.733 where: short stacking energy: -458.018 Base-Backbone interact. energy: -2.724 local terms energy: -464.363260 where: bonds (distance) C4'-P energy: -87.133 bonds (distance) P-C4' energy: -88.722 flat angles C4'-P-C4' energy: -109.368 flat angles P-C4'-P energy: -65.237 tors. eta vs tors. theta energy: -113.902 Dist. restrs. and SS energy: 25.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2368.152144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.152144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.336083 (E_RNA) where: Base-Base interactions energy: -1646.437 where: short stacking energy: -699.039 Base-Backbone interact. energy: 0.087 local terms energy: -730.986064 where: bonds (distance) C4'-P energy: -117.450 bonds (distance) P-C4' energy: -139.532 flat angles C4'-P-C4' energy: -154.923 flat angles P-C4'-P energy: -103.709 tors. eta vs tors. theta energy: -215.372 Dist. restrs. and SS energy: 9.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2326.966255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.966255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.612041 (E_RNA) where: Base-Base interactions energy: -1600.717 where: short stacking energy: -707.373 Base-Backbone interact. energy: -1.152 local terms energy: -729.743111 where: bonds (distance) C4'-P energy: -129.911 bonds (distance) P-C4' energy: -127.157 flat angles C4'-P-C4' energy: -152.984 flat angles P-C4'-P energy: -100.708 tors. eta vs tors. theta energy: -218.984 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2227.983177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.983177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.156950 (E_RNA) where: Base-Base interactions energy: -1523.625 where: short stacking energy: -692.860 Base-Backbone interact. energy: -1.421 local terms energy: -710.111855 where: bonds (distance) C4'-P energy: -122.873 bonds (distance) P-C4' energy: -130.963 flat angles C4'-P-C4' energy: -137.614 flat angles P-C4'-P energy: -101.721 tors. eta vs tors. theta energy: -216.941 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2168.035143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.035143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.329846 (E_RNA) where: Base-Base interactions energy: -1496.305 where: short stacking energy: -665.334 Base-Backbone interact. energy: -3.428 local terms energy: -674.596363 where: bonds (distance) C4'-P energy: -121.891 bonds (distance) P-C4' energy: -123.422 flat angles C4'-P-C4' energy: -141.016 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -202.303 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2084.123984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.123984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.151608 (E_RNA) where: Base-Base interactions energy: -1452.565 where: short stacking energy: -630.093 Base-Backbone interact. energy: -2.015 local terms energy: -641.572032 where: bonds (distance) C4'-P energy: -95.183 bonds (distance) P-C4' energy: -118.130 flat angles C4'-P-C4' energy: -135.665 flat angles P-C4'-P energy: -92.982 tors. eta vs tors. theta energy: -199.612 Dist. restrs. and SS energy: 12.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1951.054295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.054295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.188930 (E_RNA) where: Base-Base interactions energy: -1386.354 where: short stacking energy: -603.326 Base-Backbone interact. energy: -1.911 local terms energy: -566.923211 where: bonds (distance) C4'-P energy: -99.548 bonds (distance) P-C4' energy: -92.335 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -79.458 tors. eta vs tors. theta energy: -169.086 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1945.041703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.041703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.832892 (E_RNA) where: Base-Base interactions energy: -1341.094 where: short stacking energy: -591.719 Base-Backbone interact. energy: -2.293 local terms energy: -609.445904 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -110.646 flat angles C4'-P-C4' energy: -132.212 flat angles P-C4'-P energy: -84.167 tors. eta vs tors. theta energy: -180.583 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1813.798959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.798959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.346066 (E_RNA) where: Base-Base interactions energy: -1283.691 where: short stacking energy: -536.422 Base-Backbone interact. energy: 0.148 local terms energy: -537.802551 where: bonds (distance) C4'-P energy: -97.170 bonds (distance) P-C4' energy: -107.532 flat angles C4'-P-C4' energy: -117.611 flat angles P-C4'-P energy: -68.309 tors. eta vs tors. theta energy: -147.181 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1781.693040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.693040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.025354 (E_RNA) where: Base-Base interactions energy: -1232.069 where: short stacking energy: -519.690 Base-Backbone interact. energy: -0.707 local terms energy: -558.248855 where: bonds (distance) C4'-P energy: -109.859 bonds (distance) P-C4' energy: -100.309 flat angles C4'-P-C4' energy: -126.687 flat angles P-C4'-P energy: -81.867 tors. eta vs tors. theta energy: -139.527 Dist. restrs. and SS energy: 9.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1567.038459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.038459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.196125 (E_RNA) where: Base-Base interactions energy: -1092.650 where: short stacking energy: -480.574 Base-Backbone interact. energy: 4.275 local terms energy: -495.820484 where: bonds (distance) C4'-P energy: -95.169 bonds (distance) P-C4' energy: -104.277 flat angles C4'-P-C4' energy: -105.176 flat angles P-C4'-P energy: -72.969 tors. eta vs tors. theta energy: -118.229 Dist. restrs. and SS energy: 17.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2373.950318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.950318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.900765 (E_RNA) where: Base-Base interactions energy: -1657.457 where: short stacking energy: -726.631 Base-Backbone interact. energy: -1.830 local terms energy: -724.613707 where: bonds (distance) C4'-P energy: -115.811 bonds (distance) P-C4' energy: -136.383 flat angles C4'-P-C4' energy: -140.268 flat angles P-C4'-P energy: -105.617 tors. eta vs tors. theta energy: -226.534 Dist. restrs. and SS energy: 9.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2303.704749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.704749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.350819 (E_RNA) where: Base-Base interactions energy: -1612.604 where: short stacking energy: -717.141 Base-Backbone interact. energy: -1.521 local terms energy: -693.225354 where: bonds (distance) C4'-P energy: -115.724 bonds (distance) P-C4' energy: -118.877 flat angles C4'-P-C4' energy: -138.283 flat angles P-C4'-P energy: -102.017 tors. eta vs tors. theta energy: -218.324 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2260.119279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.119279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.338468 (E_RNA) where: Base-Base interactions energy: -1566.297 where: short stacking energy: -721.251 Base-Backbone interact. energy: -3.840 local terms energy: -699.201982 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -147.014 flat angles P-C4'-P energy: -93.122 tors. eta vs tors. theta energy: -212.746 Dist. restrs. and SS energy: 9.219 (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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2191.620779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.620779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.055437 (E_RNA) where: Base-Base interactions energy: -1515.008 where: short stacking energy: -653.446 Base-Backbone interact. energy: -1.781 local terms energy: -685.266107 where: bonds (distance) C4'-P energy: -121.924 bonds (distance) P-C4' energy: -136.151 flat angles C4'-P-C4' energy: -132.749 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -210.377 Dist. restrs. and SS energy: 10.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2086.441836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.441836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.268445 (E_RNA) where: Base-Base interactions energy: -1441.011 where: short stacking energy: -620.581 Base-Backbone interact. energy: -1.257 local terms energy: -656.000138 where: bonds (distance) C4'-P energy: -114.780 bonds (distance) P-C4' energy: -129.782 flat angles C4'-P-C4' energy: -133.631 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -189.540 Dist. restrs. and SS energy: 11.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1981.558640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.558640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.683450 (E_RNA) where: Base-Base interactions energy: -1407.839 where: short stacking energy: -596.981 Base-Backbone interact. energy: 1.415 local terms energy: -582.258847 where: bonds (distance) C4'-P energy: -112.185 bonds (distance) P-C4' energy: -99.502 flat angles C4'-P-C4' energy: -119.885 flat angles P-C4'-P energy: -86.493 tors. eta vs tors. theta energy: -164.193 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1929.866587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.866587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.101773 (E_RNA) where: Base-Base interactions energy: -1352.626 where: short stacking energy: -568.954 Base-Backbone interact. energy: 3.642 local terms energy: -590.117325 where: bonds (distance) C4'-P energy: -116.101 bonds (distance) P-C4' energy: -109.955 flat angles C4'-P-C4' energy: -108.467 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -167.554 Dist. restrs. and SS energy: 9.235 (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: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1834.574997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.574997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.687427 (E_RNA) where: Base-Base interactions energy: -1297.579 where: short stacking energy: -552.303 Base-Backbone interact. energy: 2.987 local terms energy: -550.095404 where: bonds (distance) C4'-P energy: -98.391 bonds (distance) P-C4' energy: -102.889 flat angles C4'-P-C4' energy: -111.871 flat angles P-C4'-P energy: -78.011 tors. eta vs tors. theta energy: -158.934 Dist. restrs. and SS energy: 10.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1760.158922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.632690 (E_RNA) where: Base-Base interactions energy: -1222.754 where: short stacking energy: -503.617 Base-Backbone interact. energy: -1.265 local terms energy: -546.613014 where: bonds (distance) C4'-P energy: -116.846 bonds (distance) P-C4' energy: -92.443 flat angles C4'-P-C4' energy: -115.640 flat angles P-C4'-P energy: -76.849 tors. eta vs tors. theta energy: -144.835 Dist. restrs. and SS energy: 10.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1543.306567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.306567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.501240 (E_RNA) where: Base-Base interactions energy: -1070.637 where: short stacking energy: -428.927 Base-Backbone interact. energy: 1.243 local terms energy: -493.108163 where: bonds (distance) C4'-P energy: -94.114 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -100.628 flat angles P-C4'-P energy: -78.825 tors. eta vs tors. theta energy: -113.976 Dist. restrs. and SS energy: 19.195 (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: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2383.669173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.669173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.425074 (E_RNA) where: Base-Base interactions energy: -1670.455 where: short stacking energy: -728.151 Base-Backbone interact. energy: -0.273 local terms energy: -722.697449 where: bonds (distance) C4'-P energy: -124.348 bonds (distance) P-C4' energy: -137.600 flat angles C4'-P-C4' energy: -134.987 flat angles P-C4'-P energy: -105.344 tors. eta vs tors. theta energy: -220.419 Dist. restrs. and SS energy: 9.756 (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: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2285.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.343429 (E_RNA) where: Base-Base interactions energy: -1583.313 where: short stacking energy: -715.965 Base-Backbone interact. energy: -1.604 local terms energy: -709.426715 where: bonds (distance) C4'-P energy: -119.793 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -150.346 flat angles P-C4'-P energy: -82.050 tors. eta vs tors. theta energy: -218.689 Dist. restrs. and SS energy: 9.266 (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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2225.393797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.393797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.094146 (E_RNA) where: Base-Base interactions energy: -1524.893 where: short stacking energy: -679.399 Base-Backbone interact. energy: -0.155 local terms energy: -711.046746 where: bonds (distance) C4'-P energy: -122.160 bonds (distance) P-C4' energy: -129.047 flat angles C4'-P-C4' energy: -143.532 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -220.846 Dist. restrs. and SS energy: 10.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2129.637613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.637613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.514750 (E_RNA) where: Base-Base interactions energy: -1476.860 where: short stacking energy: -672.502 Base-Backbone interact. energy: 0.943 local terms energy: -660.597465 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -112.275 flat angles C4'-P-C4' energy: -137.201 flat angles P-C4'-P energy: -96.262 tors. eta vs tors. theta energy: -199.502 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: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2116.263249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.263249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.246706 (E_RNA) where: Base-Base interactions energy: -1499.049 where: short stacking energy: -645.836 Base-Backbone interact. energy: -3.352 local terms energy: -621.845198 where: bonds (distance) C4'-P energy: -99.772 bonds (distance) P-C4' energy: -108.856 flat angles C4'-P-C4' energy: -136.925 flat angles P-C4'-P energy: -83.065 tors. eta vs tors. theta energy: -193.226 Dist. restrs. and SS energy: 7.983 (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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1987.049522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.049522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.445523 (E_RNA) where: Base-Base interactions energy: -1399.315 where: short stacking energy: -592.938 Base-Backbone interact. energy: 0.720 local terms energy: -595.850522 where: bonds (distance) C4'-P energy: -103.034 bonds (distance) P-C4' energy: -122.245 flat angles C4'-P-C4' energy: -133.659 flat angles P-C4'-P energy: -79.532 tors. eta vs tors. theta energy: -157.381 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1944.287323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.287323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.385814 (E_RNA) where: Base-Base interactions energy: -1347.324 where: short stacking energy: -563.686 Base-Backbone interact. energy: 1.154 local terms energy: -606.215041 where: bonds (distance) C4'-P energy: -118.797 bonds (distance) P-C4' energy: -111.964 flat angles C4'-P-C4' energy: -131.234 flat angles P-C4'-P energy: -78.868 tors. eta vs tors. theta energy: -165.351 Dist. restrs. and SS energy: 8.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1855.226681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.226681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.570914 (E_RNA) where: Base-Base interactions energy: -1300.770 where: short stacking energy: -564.393 Base-Backbone interact. energy: -2.557 local terms energy: -565.244020 where: bonds (distance) C4'-P energy: -106.710 bonds (distance) P-C4' energy: -121.038 flat angles C4'-P-C4' energy: -95.430 flat angles P-C4'-P energy: -76.218 tors. eta vs tors. theta energy: -165.848 Dist. restrs. and SS energy: 13.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1802.454761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.454761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.687829 (E_RNA) where: Base-Base interactions energy: -1266.608 where: short stacking energy: -527.222 Base-Backbone interact. energy: -0.656 local terms energy: -547.423785 where: bonds (distance) C4'-P energy: -98.458 bonds (distance) P-C4' energy: -91.025 flat angles C4'-P-C4' energy: -124.379 flat angles P-C4'-P energy: -75.007 tors. eta vs tors. theta energy: -158.554 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1539.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.346538 (E_RNA) where: Base-Base interactions energy: -1068.172 where: short stacking energy: -426.772 Base-Backbone interact. energy: 1.243 local terms energy: -491.418188 where: bonds (distance) C4'-P energy: -94.469 bonds (distance) P-C4' energy: -103.544 flat angles C4'-P-C4' energy: -100.856 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -113.813 Dist. restrs. and SS energy: 19.204 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2364.317826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.317826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.592351 (E_RNA) where: Base-Base interactions energy: -1660.520 where: short stacking energy: -713.887 Base-Backbone interact. energy: -3.101 local terms energy: -710.972153 where: bonds (distance) C4'-P energy: -113.895 bonds (distance) P-C4' energy: -137.500 flat angles C4'-P-C4' energy: -142.686 flat angles P-C4'-P energy: -99.308 tors. eta vs tors. theta energy: -217.583 Dist. restrs. and SS energy: 10.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2300.815650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.815650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.276590 (E_RNA) where: Base-Base interactions energy: -1602.785 where: short stacking energy: -726.528 Base-Backbone interact. energy: -4.034 local terms energy: -701.458197 where: bonds (distance) C4'-P energy: -111.879 bonds (distance) P-C4' energy: -128.419 flat angles C4'-P-C4' energy: -148.713 flat angles P-C4'-P energy: -91.028 tors. eta vs tors. theta energy: -221.419 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2209.632864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.632864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.689279 (E_RNA) where: Base-Base interactions energy: -1526.722 where: short stacking energy: -683.758 Base-Backbone interact. energy: 0.160 local terms energy: -691.126700 where: bonds (distance) C4'-P energy: -115.803 bonds (distance) P-C4' energy: -138.615 flat angles C4'-P-C4' energy: -138.646 flat angles P-C4'-P energy: -90.310 tors. eta vs tors. theta energy: -207.753 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2187.625928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.625928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.308129 (E_RNA) where: Base-Base interactions energy: -1524.174 where: short stacking energy: -697.552 Base-Backbone interact. energy: -0.068 local terms energy: -675.065482 where: bonds (distance) C4'-P energy: -120.018 bonds (distance) P-C4' energy: -120.538 flat angles C4'-P-C4' energy: -142.289 flat angles P-C4'-P energy: -87.736 tors. eta vs tors. theta energy: -204.484 Dist. restrs. and SS energy: 11.682 (S_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: 443 Temperature: 1.100000 Total energy: -2102.490069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.490069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.679743 (E_RNA) where: Base-Base interactions energy: -1430.724 where: short stacking energy: -630.918 Base-Backbone interact. energy: 0.894 local terms energy: -677.849375 where: bonds (distance) C4'-P energy: -117.790 bonds (distance) P-C4' energy: -121.353 flat angles C4'-P-C4' energy: -146.361 flat angles P-C4'-P energy: -92.024 tors. eta vs tors. theta energy: -200.322 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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1955.899781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.899781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.958877 (E_RNA) where: Base-Base interactions energy: -1385.430 where: short stacking energy: -574.021 Base-Backbone interact. energy: 3.480 local terms energy: -583.008917 where: bonds (distance) C4'-P energy: -101.691 bonds (distance) P-C4' energy: -114.176 flat angles C4'-P-C4' energy: -127.333 flat angles P-C4'-P energy: -68.617 tors. eta vs tors. theta energy: -171.191 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: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1886.454753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.454753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.218497 (E_RNA) where: Base-Base interactions energy: -1321.930 where: short stacking energy: -541.391 Base-Backbone interact. energy: -0.078 local terms energy: -572.210543 where: bonds (distance) C4'-P energy: -107.397 bonds (distance) P-C4' energy: -121.076 flat angles C4'-P-C4' energy: -129.986 flat angles P-C4'-P energy: -68.915 tors. eta vs tors. theta energy: -144.837 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1822.687123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.687123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.880366 (E_RNA) where: Base-Base interactions energy: -1269.560 where: short stacking energy: -518.208 Base-Backbone interact. energy: -2.550 local terms energy: -557.770848 where: bonds (distance) C4'-P energy: -118.508 bonds (distance) P-C4' energy: -108.787 flat angles C4'-P-C4' energy: -130.403 flat angles P-C4'-P energy: -54.814 tors. eta vs tors. theta energy: -145.259 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1785.187759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.187759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.904595 (E_RNA) where: Base-Base interactions energy: -1256.253 where: short stacking energy: -513.945 Base-Backbone interact. energy: 9.782 local terms energy: -549.434067 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -97.234 flat angles C4'-P-C4' energy: -133.285 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -140.564 Dist. restrs. and SS energy: 10.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1532.279179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.279179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.526287 (E_RNA) where: Base-Base interactions energy: -1071.164 where: short stacking energy: -424.479 Base-Backbone interact. energy: 0.644 local terms energy: -480.006709 where: bonds (distance) C4'-P energy: -99.757 bonds (distance) P-C4' energy: -101.830 flat angles C4'-P-C4' energy: -100.828 flat angles P-C4'-P energy: -71.038 tors. eta vs tors. theta energy: -106.554 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: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2331.301522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.301522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.633241 (E_RNA) where: Base-Base interactions energy: -1626.072 where: short stacking energy: -724.425 Base-Backbone interact. energy: -2.072 local terms energy: -709.489476 where: bonds (distance) C4'-P energy: -111.483 bonds (distance) P-C4' energy: -121.862 flat angles C4'-P-C4' energy: -147.461 flat angles P-C4'-P energy: -111.582 tors. eta vs tors. theta energy: -217.101 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2324.611830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.611830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.118900 (E_RNA) where: Base-Base interactions energy: -1629.509 where: short stacking energy: -691.064 Base-Backbone interact. energy: -0.860 local terms energy: -702.749816 where: bonds (distance) C4'-P energy: -119.039 bonds (distance) P-C4' energy: -138.071 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -85.709 tors. eta vs tors. theta energy: -214.519 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2247.739733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.739733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.980518 (E_RNA) where: Base-Base interactions energy: -1552.246 where: short stacking energy: -693.898 Base-Backbone interact. energy: 2.105 local terms energy: -705.839312 where: bonds (distance) C4'-P energy: -112.823 bonds (distance) P-C4' energy: -109.333 flat angles C4'-P-C4' energy: -149.765 flat angles P-C4'-P energy: -123.201 tors. eta vs tors. theta energy: -210.718 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2180.012975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.012975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.200088 (E_RNA) where: Base-Base interactions energy: -1501.343 where: short stacking energy: -643.982 Base-Backbone interact. energy: -2.554 local terms energy: -687.302474 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -122.277 flat angles C4'-P-C4' energy: -151.083 flat angles P-C4'-P energy: -105.677 tors. eta vs tors. theta energy: -201.201 Dist. restrs. and SS energy: 11.187 (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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2108.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.809207 (E_RNA) where: Base-Base interactions energy: -1463.811 where: short stacking energy: -609.873 Base-Backbone interact. energy: -1.630 local terms energy: -651.368419 where: bonds (distance) C4'-P energy: -108.567 bonds (distance) P-C4' energy: -117.528 flat angles C4'-P-C4' energy: -137.749 flat angles P-C4'-P energy: -98.797 tors. eta vs tors. theta energy: -188.727 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2004.322275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.322275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.698956 (E_RNA) where: Base-Base interactions energy: -1397.405 where: short stacking energy: -589.056 Base-Backbone interact. energy: -1.614 local terms energy: -620.679821 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -126.303 flat angles C4'-P-C4' energy: -133.060 flat angles P-C4'-P energy: -85.855 tors. eta vs tors. theta energy: -155.679 Dist. restrs. and SS energy: 15.377 (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: 2 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -1887.844897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.844897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.694160 (E_RNA) where: Base-Base interactions energy: -1323.936 where: short stacking energy: -569.807 Base-Backbone interact. energy: -0.883 local terms energy: -569.875567 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -115.088 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -76.133 tors. eta vs tors. theta energy: -164.719 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: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -1860.182009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.182009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.483352 (E_RNA) where: Base-Base interactions energy: -1290.773 where: short stacking energy: -540.303 Base-Backbone interact. energy: -1.635 local terms energy: -576.075154 where: bonds (distance) C4'-P energy: -99.005 bonds (distance) P-C4' energy: -116.394 flat angles C4'-P-C4' energy: -119.286 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -154.587 Dist. restrs. and SS energy: 8.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1762.174213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.174213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.959520 (E_RNA) where: Base-Base interactions energy: -1277.275 where: short stacking energy: -526.142 Base-Backbone interact. energy: -0.080 local terms energy: -495.603710 where: bonds (distance) C4'-P energy: -91.596 bonds (distance) P-C4' energy: -102.587 flat angles C4'-P-C4' energy: -105.388 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -139.230 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: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1566.417384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.417384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.318365 (E_RNA) where: Base-Base interactions energy: -1089.218 where: short stacking energy: -433.045 Base-Backbone interact. energy: -1.127 local terms energy: -490.972954 where: bonds (distance) C4'-P energy: -98.561 bonds (distance) P-C4' energy: -103.314 flat angles C4'-P-C4' energy: -120.185 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -113.703 Dist. restrs. and SS energy: 14.901 (S_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: 445 Temperature: 0.900000 Total energy: -2332.404358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.404358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.034162 (E_RNA) where: Base-Base interactions energy: -1599.208 where: short stacking energy: -699.486 Base-Backbone interact. energy: -1.251 local terms energy: -738.574420 where: bonds (distance) C4'-P energy: -128.822 bonds (distance) P-C4' energy: -127.969 flat angles C4'-P-C4' energy: -161.519 flat angles P-C4'-P energy: -101.725 tors. eta vs tors. theta energy: -218.539 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2339.718040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.718040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.923380 (E_RNA) where: Base-Base interactions energy: -1649.843 where: short stacking energy: -727.837 Base-Backbone interact. energy: 0.831 local terms energy: -699.911143 where: bonds (distance) C4'-P energy: -126.886 bonds (distance) P-C4' energy: -121.841 flat angles C4'-P-C4' energy: -141.178 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -213.632 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2230.610123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.610123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.210417 (E_RNA) where: Base-Base interactions energy: -1524.806 where: short stacking energy: -674.984 Base-Backbone interact. energy: -0.936 local terms energy: -709.468325 where: bonds (distance) C4'-P energy: -120.101 bonds (distance) P-C4' energy: -139.471 flat angles C4'-P-C4' energy: -163.040 flat angles P-C4'-P energy: -82.986 tors. eta vs tors. theta energy: -203.870 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2202.460520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.460520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.863650 (E_RNA) where: Base-Base interactions energy: -1532.260 where: short stacking energy: -685.252 Base-Backbone interact. energy: 1.287 local terms energy: -681.890814 where: bonds (distance) C4'-P energy: -123.103 bonds (distance) P-C4' energy: -127.615 flat angles C4'-P-C4' energy: -140.561 flat angles P-C4'-P energy: -91.181 tors. eta vs tors. theta energy: -199.432 Dist. restrs. and SS energy: 10.403 (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: 445 Temperature: 1.100000 Total energy: -2100.071300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.071300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.832315 (E_RNA) where: Base-Base interactions energy: -1442.841 where: short stacking energy: -621.805 Base-Backbone interact. energy: -3.735 local terms energy: -657.256115 where: bonds (distance) C4'-P energy: -118.551 bonds (distance) P-C4' energy: -111.433 flat angles C4'-P-C4' energy: -137.051 flat angles P-C4'-P energy: -83.960 tors. eta vs tors. theta energy: -206.261 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2032.406005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.406005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.376180 (E_RNA) where: Base-Base interactions energy: -1401.396 where: short stacking energy: -600.762 Base-Backbone interact. energy: -0.482 local terms energy: -636.498566 where: bonds (distance) C4'-P energy: -118.923 bonds (distance) P-C4' energy: -126.643 flat angles C4'-P-C4' energy: -131.347 flat angles P-C4'-P energy: -87.077 tors. eta vs tors. theta energy: -172.509 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -1867.854091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.854091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.893053 (E_RNA) where: Base-Base interactions energy: -1330.297 where: short stacking energy: -572.218 Base-Backbone interact. energy: -0.712 local terms energy: -544.884139 where: bonds (distance) C4'-P energy: -104.602 bonds (distance) P-C4' energy: -104.739 flat angles C4'-P-C4' energy: -107.593 flat angles P-C4'-P energy: -76.177 tors. eta vs tors. theta energy: -151.773 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: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -1837.774013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.774013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.970619 (E_RNA) where: Base-Base interactions energy: -1256.635 where: short stacking energy: -535.805 Base-Backbone interact. energy: 0.305 local terms energy: -593.640947 where: bonds (distance) C4'-P energy: -95.089 bonds (distance) P-C4' energy: -126.224 flat angles C4'-P-C4' energy: -125.082 flat angles P-C4'-P energy: -85.581 tors. eta vs tors. theta energy: -161.666 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1737.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.870202 (E_RNA) where: Base-Base interactions energy: -1226.668 where: short stacking energy: -502.156 Base-Backbone interact. energy: 6.094 local terms energy: -531.295718 where: bonds (distance) C4'-P energy: -104.221 bonds (distance) P-C4' energy: -102.401 flat angles C4'-P-C4' energy: -118.104 flat angles P-C4'-P energy: -69.829 tors. eta vs tors. theta energy: -136.741 Dist. restrs. and SS energy: 14.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1552.659575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.659575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.180370 (E_RNA) where: Base-Base interactions energy: -1088.022 where: short stacking energy: -463.630 Base-Backbone interact. energy: -1.645 local terms energy: -485.513920 where: bonds (distance) C4'-P energy: -90.462 bonds (distance) P-C4' energy: -97.130 flat angles C4'-P-C4' energy: -99.821 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -131.726 Dist. restrs. and SS energy: 22.521 (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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2371.619985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.619985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.859728 (E_RNA) where: Base-Base interactions energy: -1646.012 where: short stacking energy: -738.617 Base-Backbone interact. energy: -0.734 local terms energy: -728.113258 where: bonds (distance) C4'-P energy: -126.875 bonds (distance) P-C4' energy: -114.952 flat angles C4'-P-C4' energy: -158.556 flat angles P-C4'-P energy: -100.931 tors. eta vs tors. theta energy: -226.799 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2319.589255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.589255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.464894 (E_RNA) where: Base-Base interactions energy: -1629.863 where: short stacking energy: -706.586 Base-Backbone interact. energy: -3.205 local terms energy: -693.396592 where: bonds (distance) C4'-P energy: -121.031 bonds (distance) P-C4' energy: -118.811 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -97.618 tors. eta vs tors. theta energy: -207.068 Dist. restrs. and SS energy: 6.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2261.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.595669 (E_RNA) where: Base-Base interactions energy: -1585.641 where: short stacking energy: -703.892 Base-Backbone interact. energy: -1.331 local terms energy: -681.623495 where: bonds (distance) C4'-P energy: -128.012 bonds (distance) P-C4' energy: -106.915 flat angles C4'-P-C4' energy: -149.692 flat angles P-C4'-P energy: -91.804 tors. eta vs tors. theta energy: -205.201 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: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2205.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.301473 (E_RNA) where: Base-Base interactions energy: -1517.616 where: short stacking energy: -650.552 Base-Backbone interact. energy: -1.007 local terms energy: -699.678499 where: bonds (distance) C4'-P energy: -116.167 bonds (distance) P-C4' energy: -127.657 flat angles C4'-P-C4' energy: -153.751 flat angles P-C4'-P energy: -101.948 tors. eta vs tors. theta energy: -200.156 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: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2124.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.499034 (E_RNA) where: Base-Base interactions energy: -1480.701 where: short stacking energy: -650.958 Base-Backbone interact. energy: 1.036 local terms energy: -654.833513 where: bonds (distance) C4'-P energy: -122.963 bonds (distance) P-C4' energy: -104.096 flat angles C4'-P-C4' energy: -136.143 flat angles P-C4'-P energy: -92.500 tors. eta vs tors. theta energy: -199.131 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2028.903346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.903346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.706899 (E_RNA) where: Base-Base interactions energy: -1435.586 where: short stacking energy: -622.337 Base-Backbone interact. energy: 1.741 local terms energy: -598.862167 where: bonds (distance) C4'-P energy: -106.322 bonds (distance) P-C4' energy: -118.977 flat angles C4'-P-C4' energy: -124.934 flat angles P-C4'-P energy: -82.511 tors. eta vs tors. theta energy: -166.118 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -1887.168091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.168091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.663796 (E_RNA) where: Base-Base interactions energy: -1340.395 where: short stacking energy: -568.519 Base-Backbone interact. energy: -0.706 local terms energy: -559.562329 where: bonds (distance) C4'-P energy: -98.785 bonds (distance) P-C4' energy: -114.963 flat angles C4'-P-C4' energy: -112.021 flat angles P-C4'-P energy: -76.896 tors. eta vs tors. theta energy: -156.897 Dist. restrs. and SS energy: 13.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -1815.955390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.955390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.314556 (E_RNA) where: Base-Base interactions energy: -1285.066 where: short stacking energy: -541.654 Base-Backbone interact. energy: 0.580 local terms energy: -534.828336 where: bonds (distance) C4'-P energy: -93.458 bonds (distance) P-C4' energy: -90.158 flat angles C4'-P-C4' energy: -113.446 flat angles P-C4'-P energy: -80.766 tors. eta vs tors. theta energy: -157.001 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1727.646788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.646788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.318510 (E_RNA) where: Base-Base interactions energy: -1208.361 where: short stacking energy: -523.443 Base-Backbone interact. energy: -1.439 local terms energy: -531.518786 where: bonds (distance) C4'-P energy: -84.388 bonds (distance) P-C4' energy: -116.287 flat angles C4'-P-C4' energy: -119.416 flat angles P-C4'-P energy: -63.959 tors. eta vs tors. theta energy: -147.470 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1492.736538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.736538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.161785 (E_RNA) where: Base-Base interactions energy: -1071.652 where: short stacking energy: -439.198 Base-Backbone interact. energy: -1.310 local terms energy: -438.199832 where: bonds (distance) C4'-P energy: -92.113 bonds (distance) P-C4' energy: -90.968 flat angles C4'-P-C4' energy: -103.227 flat angles P-C4'-P energy: -50.486 tors. eta vs tors. theta energy: -101.406 Dist. restrs. and SS energy: 18.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2339.707730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.707730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.206184 (E_RNA) where: Base-Base interactions energy: -1620.188 where: short stacking energy: -730.042 Base-Backbone interact. energy: 0.681 local terms energy: -727.698815 where: bonds (distance) C4'-P energy: -117.616 bonds (distance) P-C4' energy: -134.304 flat angles C4'-P-C4' energy: -154.866 flat angles P-C4'-P energy: -99.459 tors. eta vs tors. theta energy: -221.454 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2317.663420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.663420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.419435 (E_RNA) where: Base-Base interactions energy: -1627.090 where: short stacking energy: -694.532 Base-Backbone interact. energy: -4.479 local terms energy: -694.850134 where: bonds (distance) C4'-P energy: -136.097 bonds (distance) P-C4' energy: -124.423 flat angles C4'-P-C4' energy: -149.304 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -204.573 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2217.142466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.142466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.024785 (E_RNA) where: Base-Base interactions energy: -1550.383 where: short stacking energy: -672.508 Base-Backbone interact. energy: -1.713 local terms energy: -670.928136 where: bonds (distance) C4'-P energy: -113.445 bonds (distance) P-C4' energy: -119.767 flat angles C4'-P-C4' energy: -145.018 flat angles P-C4'-P energy: -84.663 tors. eta vs tors. theta energy: -208.035 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2207.766118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.766118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.957793 (E_RNA) where: Base-Base interactions energy: -1533.326 where: short stacking energy: -660.474 Base-Backbone interact. energy: -2.938 local terms energy: -681.693934 where: bonds (distance) C4'-P energy: -142.292 bonds (distance) P-C4' energy: -116.434 flat angles C4'-P-C4' energy: -146.112 flat angles P-C4'-P energy: -88.778 tors. eta vs tors. theta energy: -188.078 Dist. restrs. and SS energy: 10.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2101.334179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.334179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.688647 (E_RNA) where: Base-Base interactions energy: -1457.926 where: short stacking energy: -640.253 Base-Backbone interact. energy: -0.898 local terms energy: -647.864382 where: bonds (distance) C4'-P energy: -122.682 bonds (distance) P-C4' energy: -108.248 flat angles C4'-P-C4' energy: -137.947 flat angles P-C4'-P energy: -85.735 tors. eta vs tors. theta energy: -193.253 Dist. restrs. and SS energy: 5.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2048.463895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.463895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.974871 (E_RNA) where: Base-Base interactions energy: -1403.955 where: short stacking energy: -587.712 Base-Backbone interact. energy: 0.286 local terms energy: -651.305441 where: bonds (distance) C4'-P energy: -121.707 bonds (distance) P-C4' energy: -120.604 flat angles C4'-P-C4' energy: -141.007 flat angles P-C4'-P energy: -88.407 tors. eta vs tors. theta energy: -179.580 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -1886.467339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.467339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.292062 (E_RNA) where: Base-Base interactions energy: -1340.816 where: short stacking energy: -547.936 Base-Backbone interact. energy: -3.123 local terms energy: -546.353741 where: bonds (distance) C4'-P energy: -80.381 bonds (distance) P-C4' energy: -110.572 flat angles C4'-P-C4' energy: -126.559 flat angles P-C4'-P energy: -75.475 tors. eta vs tors. theta energy: -153.366 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -1848.300678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.300678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.999919 (E_RNA) where: Base-Base interactions energy: -1281.840 where: short stacking energy: -539.033 Base-Backbone interact. energy: -1.744 local terms energy: -573.415746 where: bonds (distance) C4'-P energy: -98.296 bonds (distance) P-C4' energy: -119.851 flat angles C4'-P-C4' energy: -124.378 flat angles P-C4'-P energy: -85.481 tors. eta vs tors. theta energy: -145.410 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: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1724.638830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.638830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.442254 (E_RNA) where: Base-Base interactions energy: -1253.757 where: short stacking energy: -512.512 Base-Backbone interact. energy: 3.303 local terms energy: -483.988286 where: bonds (distance) C4'-P energy: -82.991 bonds (distance) P-C4' energy: -94.654 flat angles C4'-P-C4' energy: -93.443 flat angles P-C4'-P energy: -76.056 tors. eta vs tors. theta energy: -136.844 Dist. restrs. and SS energy: 9.803 (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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1492.274128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.274128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.561979 (E_RNA) where: Base-Base interactions energy: -1051.599 where: short stacking energy: -407.426 Base-Backbone interact. energy: 1.089 local terms energy: -458.052697 where: bonds (distance) C4'-P energy: -104.146 bonds (distance) P-C4' energy: -85.128 flat angles C4'-P-C4' energy: -113.212 flat angles P-C4'-P energy: -50.764 tors. eta vs tors. theta energy: -104.802 Dist. restrs. and SS energy: 16.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2391.489962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.489962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.189417 (E_RNA) where: Base-Base interactions energy: -1679.468 where: short stacking energy: -740.979 Base-Backbone interact. energy: 0.391 local terms energy: -717.112411 where: bonds (distance) C4'-P energy: -108.120 bonds (distance) P-C4' energy: -119.989 flat angles C4'-P-C4' energy: -157.583 flat angles P-C4'-P energy: -106.576 tors. eta vs tors. theta energy: -224.844 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2309.919739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.919739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.494634 (E_RNA) where: Base-Base interactions energy: -1627.829 where: short stacking energy: -705.746 Base-Backbone interact. energy: -2.479 local terms energy: -690.186708 where: bonds (distance) C4'-P energy: -120.027 bonds (distance) P-C4' energy: -121.179 flat angles C4'-P-C4' energy: -143.682 flat angles P-C4'-P energy: -89.576 tors. eta vs tors. theta energy: -215.723 Dist. restrs. and SS energy: 10.575 (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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2252.405715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.405715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.145808 (E_RNA) where: Base-Base interactions energy: -1557.887 where: short stacking energy: -667.996 Base-Backbone interact. energy: -2.114 local terms energy: -700.145503 where: bonds (distance) C4'-P energy: -119.996 bonds (distance) P-C4' energy: -120.867 flat angles C4'-P-C4' energy: -152.042 flat angles P-C4'-P energy: -102.624 tors. eta vs tors. theta energy: -204.618 Dist. restrs. and SS energy: 7.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2152.334122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.583168 (E_RNA) where: Base-Base interactions energy: -1474.848 where: short stacking energy: -649.047 Base-Backbone interact. energy: -0.236 local terms energy: -682.499767 where: bonds (distance) C4'-P energy: -113.856 bonds (distance) P-C4' energy: -136.370 flat angles C4'-P-C4' energy: -137.399 flat angles P-C4'-P energy: -90.626 tors. eta vs tors. theta energy: -204.249 Dist. restrs. and SS energy: 5.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2093.089678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.089678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.318693 (E_RNA) where: Base-Base interactions energy: -1468.262 where: short stacking energy: -626.014 Base-Backbone interact. energy: -1.497 local terms energy: -632.559196 where: bonds (distance) C4'-P energy: -107.368 bonds (distance) P-C4' energy: -125.416 flat angles C4'-P-C4' energy: -134.453 flat angles P-C4'-P energy: -78.788 tors. eta vs tors. theta energy: -186.534 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2039.500608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.500608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.957946 (E_RNA) where: Base-Base interactions energy: -1428.619 where: short stacking energy: -616.358 Base-Backbone interact. energy: 1.652 local terms energy: -616.990825 where: bonds (distance) C4'-P energy: -106.669 bonds (distance) P-C4' energy: -112.721 flat angles C4'-P-C4' energy: -122.776 flat angles P-C4'-P energy: -85.710 tors. eta vs tors. theta energy: -189.115 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -1873.896144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.896144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.448772 (E_RNA) where: Base-Base interactions energy: -1310.952 where: short stacking energy: -541.099 Base-Backbone interact. energy: -3.764 local terms energy: -567.732895 where: bonds (distance) C4'-P energy: -97.048 bonds (distance) P-C4' energy: -98.534 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -147.277 Dist. restrs. and SS energy: 8.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -1819.579779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.579779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.228372 (E_RNA) where: Base-Base interactions energy: -1294.283 where: short stacking energy: -543.862 Base-Backbone interact. energy: 0.306 local terms energy: -534.250851 where: bonds (distance) C4'-P energy: -94.776 bonds (distance) P-C4' energy: -95.944 flat angles C4'-P-C4' energy: -121.901 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -153.979 Dist. restrs. and SS energy: 8.649 (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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1777.393962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.393962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.195134 (E_RNA) where: Base-Base interactions energy: -1256.342 where: short stacking energy: -520.551 Base-Backbone interact. energy: -2.416 local terms energy: -533.436434 where: bonds (distance) C4'-P energy: -89.497 bonds (distance) P-C4' energy: -100.219 flat angles C4'-P-C4' energy: -126.336 flat angles P-C4'-P energy: -77.731 tors. eta vs tors. theta energy: -139.653 Dist. restrs. and SS energy: 14.801 (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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1464.708644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.708644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.744243 (E_RNA) where: Base-Base interactions energy: -1023.185 where: short stacking energy: -422.760 Base-Backbone interact. energy: 6.304 local terms energy: -465.863480 where: bonds (distance) C4'-P energy: -95.139 bonds (distance) P-C4' energy: -102.902 flat angles C4'-P-C4' energy: -104.421 flat angles P-C4'-P energy: -59.273 tors. eta vs tors. theta energy: -104.129 Dist. restrs. and SS energy: 18.036 (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: 449 Temperature: 0.900000 Total energy: -2340.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.212298 (E_RNA) where: Base-Base interactions energy: -1622.880 where: short stacking energy: -714.713 Base-Backbone interact. energy: -1.534 local terms energy: -721.798340 where: bonds (distance) C4'-P energy: -122.151 bonds (distance) P-C4' energy: -134.462 flat angles C4'-P-C4' energy: -147.011 flat angles P-C4'-P energy: -96.262 tors. eta vs tors. theta energy: -221.914 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2316.438662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.438662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.112411 (E_RNA) where: Base-Base interactions energy: -1630.283 where: short stacking energy: -693.085 Base-Backbone interact. energy: -1.856 local terms energy: -695.974147 where: bonds (distance) C4'-P energy: -116.321 bonds (distance) P-C4' energy: -128.042 flat angles C4'-P-C4' energy: -145.766 flat angles P-C4'-P energy: -94.542 tors. eta vs tors. theta energy: -211.304 Dist. restrs. and SS energy: 11.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2272.988872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.988872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.039290 (E_RNA) where: Base-Base interactions energy: -1594.230 where: short stacking energy: -675.823 Base-Backbone interact. energy: -0.975 local terms energy: -683.834842 where: bonds (distance) C4'-P energy: -135.171 bonds (distance) P-C4' energy: -111.227 flat angles C4'-P-C4' energy: -135.994 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -200.190 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: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2170.922693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.922693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.787212 (E_RNA) where: Base-Base interactions energy: -1501.043 where: short stacking energy: -654.383 Base-Backbone interact. energy: -0.051 local terms energy: -677.693608 where: bonds (distance) C4'-P energy: -128.397 bonds (distance) P-C4' energy: -121.635 flat angles C4'-P-C4' energy: -143.923 flat angles P-C4'-P energy: -88.657 tors. eta vs tors. theta energy: -195.081 Dist. restrs. and SS energy: 7.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2096.475960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.475960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.649220 (E_RNA) where: Base-Base interactions energy: -1445.015 where: short stacking energy: -641.909 Base-Backbone interact. energy: -1.564 local terms energy: -656.069858 where: bonds (distance) C4'-P energy: -117.156 bonds (distance) P-C4' energy: -124.422 flat angles C4'-P-C4' energy: -129.416 flat angles P-C4'-P energy: -86.052 tors. eta vs tors. theta energy: -199.023 Dist. restrs. and SS energy: 6.173 (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: 449 Temperature: 1.150000 Total energy: -2019.203898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.203898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.591303 (E_RNA) where: Base-Base interactions energy: -1415.752 where: short stacking energy: -617.242 Base-Backbone interact. energy: -1.898 local terms energy: -604.941599 where: bonds (distance) C4'-P energy: -84.664 bonds (distance) P-C4' energy: -108.557 flat angles C4'-P-C4' energy: -137.124 flat angles P-C4'-P energy: -92.612 tors. eta vs tors. theta energy: -181.985 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -1901.315510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.315510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.880934 (E_RNA) where: Base-Base interactions energy: -1328.375 where: short stacking energy: -565.878 Base-Backbone interact. energy: 1.772 local terms energy: -584.277073 where: bonds (distance) C4'-P energy: -103.352 bonds (distance) P-C4' energy: -116.564 flat angles C4'-P-C4' energy: -131.560 flat angles P-C4'-P energy: -72.839 tors. eta vs tors. theta energy: -159.962 Dist. restrs. and SS energy: 9.565 (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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -1829.370480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.370480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.181681 (E_RNA) where: Base-Base interactions energy: -1278.275 where: short stacking energy: -537.452 Base-Backbone interact. energy: -0.160 local terms energy: -563.747303 where: bonds (distance) C4'-P energy: -98.324 bonds (distance) P-C4' energy: -115.075 flat angles C4'-P-C4' energy: -121.909 flat angles P-C4'-P energy: -74.248 tors. eta vs tors. theta energy: -154.191 Dist. restrs. and SS energy: 12.811 (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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1757.605309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.605309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.450979 (E_RNA) where: Base-Base interactions energy: -1220.342 where: short stacking energy: -501.972 Base-Backbone interact. energy: -1.901 local terms energy: -541.207488 where: bonds (distance) C4'-P energy: -103.168 bonds (distance) P-C4' energy: -97.830 flat angles C4'-P-C4' energy: -128.104 flat angles P-C4'-P energy: -69.806 tors. eta vs tors. theta energy: -142.300 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1495.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.266962 (E_RNA) where: Base-Base interactions energy: -1044.578 where: short stacking energy: -424.598 Base-Backbone interact. energy: -0.981 local terms energy: -468.707793 where: bonds (distance) C4'-P energy: -84.886 bonds (distance) P-C4' energy: -105.141 flat angles C4'-P-C4' energy: -109.059 flat angles P-C4'-P energy: -52.984 tors. eta vs tors. theta energy: -116.638 Dist. restrs. and SS energy: 18.812 (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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2372.836227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.836227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.961241 (E_RNA) where: Base-Base interactions energy: -1660.647 where: short stacking energy: -730.254 Base-Backbone interact. energy: 1.196 local terms energy: -717.510278 where: bonds (distance) C4'-P energy: -116.796 bonds (distance) P-C4' energy: -128.828 flat angles C4'-P-C4' energy: -144.106 flat angles P-C4'-P energy: -106.452 tors. eta vs tors. theta energy: -221.328 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2311.214780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.214780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.439500 (E_RNA) where: Base-Base interactions energy: -1598.821 where: short stacking energy: -687.542 Base-Backbone interact. energy: -3.100 local terms energy: -715.518139 where: bonds (distance) C4'-P energy: -131.812 bonds (distance) P-C4' energy: -135.877 flat angles C4'-P-C4' energy: -142.746 flat angles P-C4'-P energy: -96.540 tors. eta vs tors. theta energy: -208.543 Dist. restrs. and SS energy: 6.225 (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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2261.384804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.384804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.241746 (E_RNA) where: Base-Base interactions energy: -1571.462 where: short stacking energy: -684.748 Base-Backbone interact. energy: -0.664 local terms energy: -697.116590 where: bonds (distance) C4'-P energy: -124.304 bonds (distance) P-C4' energy: -115.550 flat angles C4'-P-C4' energy: -155.896 flat angles P-C4'-P energy: -101.631 tors. eta vs tors. theta energy: -199.736 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2164.215627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.215627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.720805 (E_RNA) where: Base-Base interactions energy: -1511.054 where: short stacking energy: -653.861 Base-Backbone interact. energy: -3.008 local terms energy: -657.659061 where: bonds (distance) C4'-P energy: -111.717 bonds (distance) P-C4' energy: -116.305 flat angles C4'-P-C4' energy: -134.562 flat angles P-C4'-P energy: -99.846 tors. eta vs tors. theta energy: -195.230 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2135.454020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.454020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.979081 (E_RNA) where: Base-Base interactions energy: -1492.781 where: short stacking energy: -645.943 Base-Backbone interact. energy: -2.168 local terms energy: -649.030754 where: bonds (distance) C4'-P energy: -120.971 bonds (distance) P-C4' energy: -116.838 flat angles C4'-P-C4' energy: -133.483 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -195.517 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1998.168427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.168427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.285566 (E_RNA) where: Base-Base interactions energy: -1389.515 where: short stacking energy: -577.597 Base-Backbone interact. energy: -0.653 local terms energy: -611.117648 where: bonds (distance) C4'-P energy: -108.386 bonds (distance) P-C4' energy: -97.205 flat angles C4'-P-C4' energy: -130.896 flat angles P-C4'-P energy: -90.161 tors. eta vs tors. theta energy: -184.470 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -1922.520548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.520548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.782286 (E_RNA) where: Base-Base interactions energy: -1363.746 where: short stacking energy: -557.230 Base-Backbone interact. energy: 0.526 local terms energy: -565.562209 where: bonds (distance) C4'-P energy: -86.968 bonds (distance) P-C4' energy: -128.035 flat angles C4'-P-C4' energy: -122.372 flat angles P-C4'-P energy: -73.846 tors. eta vs tors. theta energy: -154.341 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -1828.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.347512 (E_RNA) where: Base-Base interactions energy: -1267.601 where: short stacking energy: -540.522 Base-Backbone interact. energy: -1.347 local terms energy: -571.399791 where: bonds (distance) C4'-P energy: -94.926 bonds (distance) P-C4' energy: -106.843 flat angles C4'-P-C4' energy: -131.464 flat angles P-C4'-P energy: -77.907 tors. eta vs tors. theta energy: -160.259 Dist. restrs. and SS energy: 11.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1752.200972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.200972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.795530 (E_RNA) where: Base-Base interactions energy: -1228.382 where: short stacking energy: -508.628 Base-Backbone interact. energy: -1.512 local terms energy: -534.901182 where: bonds (distance) C4'-P energy: -93.651 bonds (distance) P-C4' energy: -99.446 flat angles C4'-P-C4' energy: -129.420 flat angles P-C4'-P energy: -71.121 tors. eta vs tors. theta energy: -141.263 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1543.053720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.053720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.947109 (E_RNA) where: Base-Base interactions energy: -1067.863 where: short stacking energy: -423.906 Base-Backbone interact. energy: -2.781 local terms energy: -486.302612 where: bonds (distance) C4'-P energy: -105.916 bonds (distance) P-C4' energy: -104.089 flat angles C4'-P-C4' energy: -103.013 flat angles P-C4'-P energy: -54.703 tors. eta vs tors. theta energy: -118.581 Dist. restrs. and SS energy: 13.893 (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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2386.455160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.455160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.163090 (E_RNA) where: Base-Base interactions energy: -1638.118 where: short stacking energy: -733.151 Base-Backbone interact. energy: -2.923 local terms energy: -751.122098 where: bonds (distance) C4'-P energy: -128.654 bonds (distance) P-C4' energy: -139.733 flat angles C4'-P-C4' energy: -147.638 flat angles P-C4'-P energy: -104.619 tors. eta vs tors. theta energy: -230.478 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2356.411891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.411891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.959285 (E_RNA) where: Base-Base interactions energy: -1654.517 where: short stacking energy: -726.347 Base-Backbone interact. energy: -0.709 local terms energy: -707.733475 where: bonds (distance) C4'-P energy: -115.825 bonds (distance) P-C4' energy: -121.172 flat angles C4'-P-C4' energy: -140.253 flat angles P-C4'-P energy: -102.457 tors. eta vs tors. theta energy: -228.026 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: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2255.685275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.089571 (E_RNA) where: Base-Base interactions energy: -1563.577 where: short stacking energy: -686.560 Base-Backbone interact. energy: -0.501 local terms energy: -697.011842 where: bonds (distance) C4'-P energy: -132.188 bonds (distance) P-C4' energy: -117.592 flat angles C4'-P-C4' energy: -151.183 flat angles P-C4'-P energy: -83.678 tors. eta vs tors. theta energy: -212.371 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2158.090597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.090597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.997904 (E_RNA) where: Base-Base interactions energy: -1508.667 where: short stacking energy: -656.477 Base-Backbone interact. energy: -0.106 local terms energy: -658.224900 where: bonds (distance) C4'-P energy: -111.305 bonds (distance) P-C4' energy: -119.214 flat angles C4'-P-C4' energy: -138.030 flat angles P-C4'-P energy: -92.711 tors. eta vs tors. theta energy: -196.965 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: 5, replica: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2102.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.361151 (E_RNA) where: Base-Base interactions energy: -1462.956 where: short stacking energy: -638.582 Base-Backbone interact. energy: 0.674 local terms energy: -648.079198 where: bonds (distance) C4'-P energy: -100.069 bonds (distance) P-C4' energy: -105.743 flat angles C4'-P-C4' energy: -138.588 flat angles P-C4'-P energy: -105.991 tors. eta vs tors. theta energy: -197.688 Dist. restrs. and SS energy: 7.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2047.560023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.560023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.037183 (E_RNA) where: Base-Base interactions energy: -1413.601 where: short stacking energy: -648.048 Base-Backbone interact. energy: -0.285 local terms energy: -641.150383 where: bonds (distance) C4'-P energy: -110.800 bonds (distance) P-C4' energy: -111.060 flat angles C4'-P-C4' energy: -131.176 flat angles P-C4'-P energy: -94.717 tors. eta vs tors. theta energy: -193.397 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -1944.059366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.059366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.205167 (E_RNA) where: Base-Base interactions energy: -1366.161 where: short stacking energy: -573.169 Base-Backbone interact. energy: -1.564 local terms energy: -589.480024 where: bonds (distance) C4'-P energy: -113.834 bonds (distance) P-C4' energy: -113.341 flat angles C4'-P-C4' energy: -131.993 flat angles P-C4'-P energy: -65.493 tors. eta vs tors. theta energy: -164.818 Dist. restrs. and SS energy: 13.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1835.772963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.772963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.653811 (E_RNA) where: Base-Base interactions energy: -1285.139 where: short stacking energy: -543.044 Base-Backbone interact. energy: 0.278 local terms energy: -560.792920 where: bonds (distance) C4'-P energy: -102.978 bonds (distance) P-C4' energy: -94.480 flat angles C4'-P-C4' energy: -127.943 flat angles P-C4'-P energy: -82.052 tors. eta vs tors. theta energy: -153.341 Dist. restrs. and SS energy: 9.881 (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: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1724.528795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.528795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.577679 (E_RNA) where: Base-Base interactions energy: -1190.356 where: short stacking energy: -491.448 Base-Backbone interact. energy: 4.629 local terms energy: -552.850972 where: bonds (distance) C4'-P energy: -109.158 bonds (distance) P-C4' energy: -101.737 flat angles C4'-P-C4' energy: -136.203 flat angles P-C4'-P energy: -74.402 tors. eta vs tors. theta energy: -131.351 Dist. restrs. and SS energy: 14.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1586.471917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.471917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.851386 (E_RNA) where: Base-Base interactions energy: -1114.055 where: short stacking energy: -482.485 Base-Backbone interact. energy: -3.202 local terms energy: -488.594451 where: bonds (distance) C4'-P energy: -82.966 bonds (distance) P-C4' energy: -105.956 flat angles C4'-P-C4' energy: -103.778 flat angles P-C4'-P energy: -58.587 tors. eta vs tors. theta energy: -137.307 Dist. restrs. and SS energy: 19.379 (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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2391.729246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.729246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.965398 (E_RNA) where: Base-Base interactions energy: -1674.220 where: short stacking energy: -731.442 Base-Backbone interact. energy: 1.518 local terms energy: -727.263483 where: bonds (distance) C4'-P energy: -118.817 bonds (distance) P-C4' energy: -125.007 flat angles C4'-P-C4' energy: -150.185 flat angles P-C4'-P energy: -102.564 tors. eta vs tors. theta energy: -230.691 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2316.132602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.132602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.786914 (E_RNA) where: Base-Base interactions energy: -1594.567 where: short stacking energy: -702.073 Base-Backbone interact. energy: -3.161 local terms energy: -725.058938 where: bonds (distance) C4'-P energy: -128.062 bonds (distance) P-C4' energy: -125.037 flat angles C4'-P-C4' energy: -148.630 flat angles P-C4'-P energy: -113.071 tors. eta vs tors. theta energy: -210.259 Dist. restrs. and SS energy: 6.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2245.148830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.148830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.066289 (E_RNA) where: Base-Base interactions energy: -1560.452 where: short stacking energy: -682.304 Base-Backbone interact. energy: -1.578 local terms energy: -688.036735 where: bonds (distance) C4'-P energy: -117.511 bonds (distance) P-C4' energy: -129.893 flat angles C4'-P-C4' energy: -145.698 flat angles P-C4'-P energy: -84.237 tors. eta vs tors. theta energy: -210.697 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2147.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.417792 (E_RNA) where: Base-Base interactions energy: -1488.156 where: short stacking energy: -657.921 Base-Backbone interact. energy: -2.874 local terms energy: -664.388675 where: bonds (distance) C4'-P energy: -129.053 bonds (distance) P-C4' energy: -119.713 flat angles C4'-P-C4' energy: -136.121 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -191.050 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2126.925617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.925617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.938652 (E_RNA) where: Base-Base interactions energy: -1459.968 where: short stacking energy: -626.775 Base-Backbone interact. energy: -0.242 local terms energy: -675.728361 where: bonds (distance) C4'-P energy: -116.039 bonds (distance) P-C4' energy: -121.853 flat angles C4'-P-C4' energy: -148.718 flat angles P-C4'-P energy: -95.624 tors. eta vs tors. theta energy: -193.494 Dist. restrs. and SS energy: 9.013 (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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -1990.366890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.366890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.553838 (E_RNA) where: Base-Base interactions energy: -1392.888 where: short stacking energy: -613.906 Base-Backbone interact. energy: 0.467 local terms energy: -607.132433 where: bonds (distance) C4'-P energy: -110.529 bonds (distance) P-C4' energy: -112.578 flat angles C4'-P-C4' energy: -124.445 flat angles P-C4'-P energy: -75.879 tors. eta vs tors. theta energy: -183.702 Dist. restrs. and SS energy: 9.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1873.241361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.241361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.529412 (E_RNA) where: Base-Base interactions energy: -1322.837 where: short stacking energy: -552.027 Base-Backbone interact. energy: -0.012 local terms energy: -567.680512 where: bonds (distance) C4'-P energy: -111.002 bonds (distance) P-C4' energy: -110.608 flat angles C4'-P-C4' energy: -124.796 flat angles P-C4'-P energy: -77.059 tors. eta vs tors. theta energy: -144.216 Dist. restrs. and SS energy: 17.288 (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: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -1807.365668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.365668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.272309 (E_RNA) where: Base-Base interactions energy: -1263.236 where: short stacking energy: -556.096 Base-Backbone interact. energy: -0.259 local terms energy: -550.776519 where: bonds (distance) C4'-P energy: -92.256 bonds (distance) P-C4' energy: -111.218 flat angles C4'-P-C4' energy: -121.036 flat angles P-C4'-P energy: -74.299 tors. eta vs tors. theta energy: -151.967 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1743.467893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.467893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.955944 (E_RNA) where: Base-Base interactions energy: -1257.714 where: short stacking energy: -524.453 Base-Backbone interact. energy: 8.095 local terms energy: -506.337328 where: bonds (distance) C4'-P energy: -100.007 bonds (distance) P-C4' energy: -85.917 flat angles C4'-P-C4' energy: -120.705 flat angles P-C4'-P energy: -64.067 tors. eta vs tors. theta energy: -135.641 Dist. restrs. and SS energy: 12.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1525.101815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.101815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.058476 (E_RNA) where: Base-Base interactions energy: -1089.541 where: short stacking energy: -452.365 Base-Backbone interact. energy: -2.835 local terms energy: -454.682316 where: bonds (distance) C4'-P energy: -73.065 bonds (distance) P-C4' energy: -91.296 flat angles C4'-P-C4' energy: -104.120 flat angles P-C4'-P energy: -69.774 tors. eta vs tors. theta energy: -116.428 Dist. restrs. and SS energy: 21.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2390.864889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.864889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.035157 (E_RNA) where: Base-Base interactions energy: -1640.488 where: short stacking energy: -723.197 Base-Backbone interact. energy: -3.275 local terms energy: -753.271581 where: bonds (distance) C4'-P energy: -125.585 bonds (distance) P-C4' energy: -138.903 flat angles C4'-P-C4' energy: -149.240 flat angles P-C4'-P energy: -106.552 tors. eta vs tors. theta energy: -232.993 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2328.298055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.298055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.340376 (E_RNA) where: Base-Base interactions energy: -1642.582 where: short stacking energy: -727.561 Base-Backbone interact. energy: -1.826 local terms energy: -690.932446 where: bonds (distance) C4'-P energy: -128.944 bonds (distance) P-C4' energy: -117.971 flat angles C4'-P-C4' energy: -139.667 flat angles P-C4'-P energy: -84.087 tors. eta vs tors. theta energy: -220.264 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: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2269.206130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.206130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.639351 (E_RNA) where: Base-Base interactions energy: -1582.944 where: short stacking energy: -668.956 Base-Backbone interact. energy: -1.128 local terms energy: -691.567799 where: bonds (distance) C4'-P energy: -124.911 bonds (distance) P-C4' energy: -123.476 flat angles C4'-P-C4' energy: -134.683 flat angles P-C4'-P energy: -101.309 tors. eta vs tors. theta energy: -207.188 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2160.925768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.925768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.260846 (E_RNA) where: Base-Base interactions energy: -1509.015 where: short stacking energy: -638.829 Base-Backbone interact. energy: -2.349 local terms energy: -654.897281 where: bonds (distance) C4'-P energy: -120.075 bonds (distance) P-C4' energy: -111.834 flat angles C4'-P-C4' energy: -142.489 flat angles P-C4'-P energy: -83.457 tors. eta vs tors. theta energy: -197.042 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2099.096356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.096356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.571999 (E_RNA) where: Base-Base interactions energy: -1455.849 where: short stacking energy: -634.360 Base-Backbone interact. energy: -1.130 local terms energy: -647.592051 where: bonds (distance) C4'-P energy: -113.876 bonds (distance) P-C4' energy: -114.509 flat angles C4'-P-C4' energy: -142.667 flat angles P-C4'-P energy: -79.424 tors. eta vs tors. theta energy: -197.116 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1985.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.759802 (E_RNA) where: Base-Base interactions energy: -1381.723 where: short stacking energy: -593.516 Base-Backbone interact. energy: -3.030 local terms energy: -609.007005 where: bonds (distance) C4'-P energy: -111.993 bonds (distance) P-C4' energy: -115.759 flat angles C4'-P-C4' energy: -130.172 flat angles P-C4'-P energy: -79.941 tors. eta vs tors. theta energy: -171.141 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1887.459457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.459457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.219751 (E_RNA) where: Base-Base interactions energy: -1335.052 where: short stacking energy: -568.366 Base-Backbone interact. energy: -3.580 local terms energy: -556.588384 where: bonds (distance) C4'-P energy: -90.036 bonds (distance) P-C4' energy: -105.589 flat angles C4'-P-C4' energy: -122.880 flat angles P-C4'-P energy: -77.511 tors. eta vs tors. theta energy: -160.572 Dist. restrs. and SS energy: 7.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -1811.529411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.529411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.359420 (E_RNA) where: Base-Base interactions energy: -1303.922 where: short stacking energy: -568.088 Base-Backbone interact. energy: 1.092 local terms energy: -514.529676 where: bonds (distance) C4'-P energy: -95.229 bonds (distance) P-C4' energy: -96.629 flat angles C4'-P-C4' energy: -113.375 flat angles P-C4'-P energy: -53.966 tors. eta vs tors. theta energy: -155.331 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1744.708372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.708372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.069808 (E_RNA) where: Base-Base interactions energy: -1227.887 where: short stacking energy: -491.875 Base-Backbone interact. energy: 7.887 local terms energy: -536.069572 where: bonds (distance) C4'-P energy: -98.883 bonds (distance) P-C4' energy: -94.008 flat angles C4'-P-C4' energy: -135.930 flat angles P-C4'-P energy: -71.498 tors. eta vs tors. theta energy: -135.750 Dist. restrs. and SS energy: 11.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1630.978984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.978984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.672607 (E_RNA) where: Base-Base interactions energy: -1162.654 where: short stacking energy: -481.052 Base-Backbone interact. energy: 0.180 local terms energy: -477.198149 where: bonds (distance) C4'-P energy: -89.880 bonds (distance) P-C4' energy: -95.522 flat angles C4'-P-C4' energy: -108.230 flat angles P-C4'-P energy: -68.172 tors. eta vs tors. theta energy: -115.393 Dist. restrs. and SS energy: 8.694 (S_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: 454 Temperature: 0.900000 Total energy: -2377.965281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.965281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.905898 (E_RNA) where: Base-Base interactions energy: -1650.739 where: short stacking energy: -719.618 Base-Backbone interact. energy: -3.086 local terms energy: -733.080978 where: bonds (distance) C4'-P energy: -135.425 bonds (distance) P-C4' energy: -114.889 flat angles C4'-P-C4' energy: -144.737 flat angles P-C4'-P energy: -112.252 tors. eta vs tors. theta energy: -225.778 Dist. restrs. and SS energy: 8.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2335.611533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.611533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.364885 (E_RNA) where: Base-Base interactions energy: -1628.482 where: short stacking energy: -717.947 Base-Backbone interact. energy: -1.107 local terms energy: -713.775164 where: bonds (distance) C4'-P energy: -111.738 bonds (distance) P-C4' energy: -125.768 flat angles C4'-P-C4' energy: -149.630 flat angles P-C4'-P energy: -108.401 tors. eta vs tors. theta energy: -218.238 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2257.679603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.679603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.649545 (E_RNA) where: Base-Base interactions energy: -1549.057 where: short stacking energy: -668.601 Base-Backbone interact. energy: -3.663 local terms energy: -712.930207 where: bonds (distance) C4'-P energy: -120.625 bonds (distance) P-C4' energy: -132.183 flat angles C4'-P-C4' energy: -160.496 flat angles P-C4'-P energy: -94.200 tors. eta vs tors. theta energy: -205.427 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2147.489692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.489692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.934356 (E_RNA) where: Base-Base interactions energy: -1505.303 where: short stacking energy: -666.691 Base-Backbone interact. energy: -0.835 local terms energy: -646.795805 where: bonds (distance) C4'-P energy: -112.949 bonds (distance) P-C4' energy: -107.856 flat angles C4'-P-C4' energy: -139.139 flat angles P-C4'-P energy: -95.485 tors. eta vs tors. theta energy: -191.368 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2123.219987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.219987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.271696 (E_RNA) where: Base-Base interactions energy: -1512.054 where: short stacking energy: -647.526 Base-Backbone interact. energy: -0.483 local terms energy: -620.735170 where: bonds (distance) C4'-P energy: -121.309 bonds (distance) P-C4' energy: -96.634 flat angles C4'-P-C4' energy: -137.637 flat angles P-C4'-P energy: -79.886 tors. eta vs tors. theta energy: -185.269 Dist. restrs. and SS energy: 10.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2024.807356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.978663 (E_RNA) where: Base-Base interactions energy: -1404.278 where: short stacking energy: -620.577 Base-Backbone interact. energy: 1.439 local terms energy: -626.139378 where: bonds (distance) C4'-P energy: -108.444 bonds (distance) P-C4' energy: -115.917 flat angles C4'-P-C4' energy: -133.543 flat angles P-C4'-P energy: -86.834 tors. eta vs tors. theta energy: -181.402 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: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -1894.526225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.526225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.763644 (E_RNA) where: Base-Base interactions energy: -1328.438 where: short stacking energy: -572.312 Base-Backbone interact. energy: -3.973 local terms energy: -572.352217 where: bonds (distance) C4'-P energy: -107.838 bonds (distance) P-C4' energy: -103.139 flat angles C4'-P-C4' energy: -122.356 flat angles P-C4'-P energy: -88.458 tors. eta vs tors. theta energy: -150.563 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -1860.177628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.177628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.153838 (E_RNA) where: Base-Base interactions energy: -1287.610 where: short stacking energy: -534.845 Base-Backbone interact. energy: 0.790 local terms energy: -577.333777 where: bonds (distance) C4'-P energy: -103.984 bonds (distance) P-C4' energy: -116.927 flat angles C4'-P-C4' energy: -127.539 flat angles P-C4'-P energy: -72.849 tors. eta vs tors. theta energy: -156.035 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: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1783.930243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.930243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.450288 (E_RNA) where: Base-Base interactions energy: -1235.183 where: short stacking energy: -523.557 Base-Backbone interact. energy: -0.010 local terms energy: -565.257152 where: bonds (distance) C4'-P energy: -115.220 bonds (distance) P-C4' energy: -100.093 flat angles C4'-P-C4' energy: -120.856 flat angles P-C4'-P energy: -89.552 tors. eta vs tors. theta energy: -139.536 Dist. restrs. and SS energy: 16.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1649.761384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.761384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.837293 (E_RNA) where: Base-Base interactions energy: -1142.816 where: short stacking energy: -471.181 Base-Backbone interact. energy: -1.336 local terms energy: -515.685312 where: bonds (distance) C4'-P energy: -101.321 bonds (distance) P-C4' energy: -97.710 flat angles C4'-P-C4' energy: -119.263 flat angles P-C4'-P energy: -76.273 tors. eta vs tors. theta energy: -121.118 Dist. restrs. and SS energy: 10.076 (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: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2372.093003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.093003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.520933 (E_RNA) where: Base-Base interactions energy: -1642.484 where: short stacking energy: -734.456 Base-Backbone interact. energy: -2.769 local terms energy: -733.268266 where: bonds (distance) C4'-P energy: -123.345 bonds (distance) P-C4' energy: -140.444 flat angles C4'-P-C4' energy: -146.197 flat angles P-C4'-P energy: -99.673 tors. eta vs tors. theta energy: -223.608 Dist. restrs. and SS energy: 6.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -2318.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.169170 (E_RNA) where: Base-Base interactions energy: -1631.657 where: short stacking energy: -704.608 Base-Backbone interact. energy: -2.824 local terms energy: -694.688206 where: bonds (distance) C4'-P energy: -110.549 bonds (distance) P-C4' energy: -126.862 flat angles C4'-P-C4' energy: -150.865 flat angles P-C4'-P energy: -95.156 tors. eta vs tors. theta energy: -211.257 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2242.891121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.891121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.580759 (E_RNA) where: Base-Base interactions energy: -1566.462 where: short stacking energy: -681.091 Base-Backbone interact. energy: 0.380 local terms energy: -685.498572 where: bonds (distance) C4'-P energy: -121.193 bonds (distance) P-C4' energy: -122.063 flat angles C4'-P-C4' energy: -141.589 flat angles P-C4'-P energy: -92.343 tors. eta vs tors. theta energy: -208.310 Dist. restrs. and SS energy: 8.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2179.421620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.421620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.610165 (E_RNA) where: Base-Base interactions energy: -1518.403 where: short stacking energy: -678.216 Base-Backbone interact. energy: 2.134 local terms energy: -670.340843 where: bonds (distance) C4'-P energy: -105.849 bonds (distance) P-C4' energy: -123.338 flat angles C4'-P-C4' energy: -144.905 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -208.994 Dist. restrs. and SS energy: 7.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2044.109301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.109301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.191606 (E_RNA) where: Base-Base interactions energy: -1423.272 where: short stacking energy: -602.098 Base-Backbone interact. energy: -1.299 local terms energy: -629.620461 where: bonds (distance) C4'-P energy: -109.319 bonds (distance) P-C4' energy: -116.617 flat angles C4'-P-C4' energy: -136.129 flat angles P-C4'-P energy: -86.372 tors. eta vs tors. theta energy: -181.183 Dist. restrs. and SS energy: 10.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -1984.328435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.328435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.744763 (E_RNA) where: Base-Base interactions energy: -1376.511 where: short stacking energy: -601.618 Base-Backbone interact. energy: 1.113 local terms energy: -613.347043 where: bonds (distance) C4'-P energy: -88.490 bonds (distance) P-C4' energy: -118.652 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -78.386 tors. eta vs tors. theta energy: -174.893 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: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1847.160274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.160274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.841854 (E_RNA) where: Base-Base interactions energy: -1275.469 where: short stacking energy: -523.226 Base-Backbone interact. energy: -0.920 local terms energy: -581.452775 where: bonds (distance) C4'-P energy: -102.941 bonds (distance) P-C4' energy: -115.325 flat angles C4'-P-C4' energy: -137.034 flat angles P-C4'-P energy: -77.555 tors. eta vs tors. theta energy: -148.598 Dist. restrs. and SS energy: 10.682 (S_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: 455 Temperature: 1.250000 Total energy: -1785.786597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.786597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.617021 (E_RNA) where: Base-Base interactions energy: -1243.242 where: short stacking energy: -514.344 Base-Backbone interact. energy: 0.785 local terms energy: -554.160077 where: bonds (distance) C4'-P energy: -91.282 bonds (distance) P-C4' energy: -121.327 flat angles C4'-P-C4' energy: -134.406 flat angles P-C4'-P energy: -73.382 tors. eta vs tors. theta energy: -133.763 Dist. restrs. and SS energy: 10.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1770.057012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.057012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.152960 (E_RNA) where: Base-Base interactions energy: -1233.254 where: short stacking energy: -520.724 Base-Backbone interact. energy: -0.996 local terms energy: -557.902454 where: bonds (distance) C4'-P energy: -89.953 bonds (distance) P-C4' energy: -113.125 flat angles C4'-P-C4' energy: -119.578 flat angles P-C4'-P energy: -78.907 tors. eta vs tors. theta energy: -156.340 Dist. restrs. and SS energy: 22.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1658.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.632122 (E_RNA) where: Base-Base interactions energy: -1163.989 where: short stacking energy: -486.657 Base-Backbone interact. energy: 4.553 local terms energy: -513.196021 where: bonds (distance) C4'-P energy: -100.751 bonds (distance) P-C4' energy: -100.751 flat angles C4'-P-C4' energy: -109.434 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -130.832 Dist. restrs. and SS energy: 14.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2383.167344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.167344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.769936 (E_RNA) where: Base-Base interactions energy: -1657.529 where: short stacking energy: -716.329 Base-Backbone interact. energy: -3.447 local terms energy: -728.793917 where: bonds (distance) C4'-P energy: -123.112 bonds (distance) P-C4' energy: -144.067 flat angles C4'-P-C4' energy: -140.538 flat angles P-C4'-P energy: -110.933 tors. eta vs tors. theta energy: -210.144 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2350.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.035730 (E_RNA) where: Base-Base interactions energy: -1631.987 where: short stacking energy: -722.671 Base-Backbone interact. energy: -2.911 local terms energy: -721.137714 where: bonds (distance) C4'-P energy: -124.089 bonds (distance) P-C4' energy: -130.905 flat angles C4'-P-C4' energy: -151.372 flat angles P-C4'-P energy: -89.787 tors. eta vs tors. theta energy: -224.985 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2251.561741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.561741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.562934 (E_RNA) where: Base-Base interactions energy: -1575.964 where: short stacking energy: -685.690 Base-Backbone interact. energy: -2.291 local terms energy: -680.307410 where: bonds (distance) C4'-P energy: -120.047 bonds (distance) P-C4' energy: -130.936 flat angles C4'-P-C4' energy: -139.334 flat angles P-C4'-P energy: -81.342 tors. eta vs tors. theta energy: -208.648 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2190.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.837787 (E_RNA) where: Base-Base interactions energy: -1506.835 where: short stacking energy: -646.866 Base-Backbone interact. energy: -2.052 local terms energy: -689.950905 where: bonds (distance) C4'-P energy: -129.895 bonds (distance) P-C4' energy: -124.196 flat angles C4'-P-C4' energy: -142.402 flat angles P-C4'-P energy: -91.802 tors. eta vs tors. theta energy: -201.656 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2089.853416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.853416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.797894 (E_RNA) where: Base-Base interactions energy: -1466.700 where: short stacking energy: -629.656 Base-Backbone interact. energy: -2.681 local terms energy: -630.416137 where: bonds (distance) C4'-P energy: -98.841 bonds (distance) P-C4' energy: -122.545 flat angles C4'-P-C4' energy: -137.935 flat angles P-C4'-P energy: -87.962 tors. eta vs tors. theta energy: -183.134 Dist. restrs. and SS energy: 9.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1996.536463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.536463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.323343 (E_RNA) where: Base-Base interactions energy: -1401.740 where: short stacking energy: -590.093 Base-Backbone interact. energy: 6.180 local terms energy: -616.763382 where: bonds (distance) C4'-P energy: -127.309 bonds (distance) P-C4' energy: -97.401 flat angles C4'-P-C4' energy: -140.420 flat angles P-C4'-P energy: -80.560 tors. eta vs tors. theta energy: -171.072 Dist. restrs. and SS energy: 15.787 (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: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -1872.220765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.220765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.782229 (E_RNA) where: Base-Base interactions energy: -1304.941 where: short stacking energy: -558.992 Base-Backbone interact. energy: 2.137 local terms energy: -576.977801 where: bonds (distance) C4'-P energy: -113.484 bonds (distance) P-C4' energy: -102.782 flat angles C4'-P-C4' energy: -117.978 flat angles P-C4'-P energy: -85.748 tors. eta vs tors. theta energy: -156.986 Dist. restrs. and SS energy: 7.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1776.893825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.893825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.842645 (E_RNA) where: Base-Base interactions energy: -1239.067 where: short stacking energy: -511.095 Base-Backbone interact. energy: -1.850 local terms energy: -546.925765 where: bonds (distance) C4'-P energy: -95.381 bonds (distance) P-C4' energy: -102.171 flat angles C4'-P-C4' energy: -113.668 flat angles P-C4'-P energy: -96.236 tors. eta vs tors. theta energy: -139.469 Dist. restrs. and SS energy: 10.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -1754.745651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.745651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.497815 (E_RNA) where: Base-Base interactions energy: -1235.753 where: short stacking energy: -522.231 Base-Backbone interact. energy: 0.024 local terms energy: -531.769396 where: bonds (distance) C4'-P energy: -94.732 bonds (distance) P-C4' energy: -110.276 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -84.487 tors. eta vs tors. theta energy: -138.315 Dist. restrs. and SS energy: 12.752 (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: 4 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1654.316460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.316460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.863034 (E_RNA) where: Base-Base interactions energy: -1149.227 where: short stacking energy: -469.441 Base-Backbone interact. energy: -3.628 local terms energy: -515.008300 where: bonds (distance) C4'-P energy: -63.702 bonds (distance) P-C4' energy: -113.340 flat angles C4'-P-C4' energy: -120.568 flat angles P-C4'-P energy: -68.633 tors. eta vs tors. theta energy: -148.766 Dist. restrs. and SS energy: 13.547 (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: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2378.685866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.685866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.843460 (E_RNA) where: Base-Base interactions energy: -1646.551 where: short stacking energy: -728.988 Base-Backbone interact. energy: -1.668 local terms energy: -737.623838 where: bonds (distance) C4'-P energy: -126.652 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -160.429 flat angles P-C4'-P energy: -99.574 tors. eta vs tors. theta energy: -222.564 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: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2306.036211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.036211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.078778 (E_RNA) where: Base-Base interactions energy: -1615.268 where: short stacking energy: -710.639 Base-Backbone interact. energy: -3.053 local terms energy: -694.757581 where: bonds (distance) C4'-P energy: -118.694 bonds (distance) P-C4' energy: -129.894 flat angles C4'-P-C4' energy: -141.752 flat angles P-C4'-P energy: -86.109 tors. eta vs tors. theta energy: -218.308 Dist. restrs. and SS energy: 7.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2228.858662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.858662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.146804 (E_RNA) where: Base-Base interactions energy: -1530.484 where: short stacking energy: -692.389 Base-Backbone interact. energy: -1.614 local terms energy: -705.048732 where: bonds (distance) C4'-P energy: -129.328 bonds (distance) P-C4' energy: -119.767 flat angles C4'-P-C4' energy: -149.904 flat angles P-C4'-P energy: -82.144 tors. eta vs tors. theta energy: -223.905 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: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2166.544997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.544997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.657735 (E_RNA) where: Base-Base interactions energy: -1496.124 where: short stacking energy: -666.927 Base-Backbone interact. energy: -2.420 local terms energy: -675.113589 where: bonds (distance) C4'-P energy: -99.620 bonds (distance) P-C4' energy: -113.657 flat angles C4'-P-C4' energy: -151.479 flat angles P-C4'-P energy: -97.389 tors. eta vs tors. theta energy: -212.969 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2065.470402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.470402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.973001 (E_RNA) where: Base-Base interactions energy: -1430.493 where: short stacking energy: -629.583 Base-Backbone interact. energy: -2.162 local terms energy: -641.318263 where: bonds (distance) C4'-P energy: -113.504 bonds (distance) P-C4' energy: -110.082 flat angles C4'-P-C4' energy: -141.647 flat angles P-C4'-P energy: -80.242 tors. eta vs tors. theta energy: -195.843 Dist. restrs. and SS energy: 8.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1967.434001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.434001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.008746 (E_RNA) where: Base-Base interactions energy: -1373.204 where: short stacking energy: -571.982 Base-Backbone interact. energy: 5.563 local terms energy: -614.367193 where: bonds (distance) C4'-P energy: -107.460 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -138.520 flat angles P-C4'-P energy: -86.471 tors. eta vs tors. theta energy: -169.683 Dist. restrs. and SS energy: 14.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1878.358011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.358011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.958405 (E_RNA) where: Base-Base interactions energy: -1328.739 where: short stacking energy: -546.455 Base-Backbone interact. energy: 7.772 local terms energy: -563.991438 where: bonds (distance) C4'-P energy: -106.747 bonds (distance) P-C4' energy: -113.684 flat angles C4'-P-C4' energy: -107.960 flat angles P-C4'-P energy: -91.211 tors. eta vs tors. theta energy: -144.388 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: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -1808.167984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.167984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.517375 (E_RNA) where: Base-Base interactions energy: -1286.217 where: short stacking energy: -557.771 Base-Backbone interact. energy: 0.613 local terms energy: -530.914016 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -102.666 flat angles C4'-P-C4' energy: -113.756 flat angles P-C4'-P energy: -74.431 tors. eta vs tors. theta energy: -142.515 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1772.944320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.944320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.546717 (E_RNA) where: Base-Base interactions energy: -1291.565 where: short stacking energy: -496.206 Base-Backbone interact. energy: -2.111 local terms energy: -493.871349 where: bonds (distance) C4'-P energy: -69.636 bonds (distance) P-C4' energy: -104.641 flat angles C4'-P-C4' energy: -118.576 flat angles P-C4'-P energy: -75.747 tors. eta vs tors. theta energy: -125.271 Dist. restrs. and SS energy: 14.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1606.678799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.678799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.832893 (E_RNA) where: Base-Base interactions energy: -1140.774 where: short stacking energy: -460.584 Base-Backbone interact. energy: -5.281 local terms energy: -473.777912 where: bonds (distance) C4'-P energy: -84.426 bonds (distance) P-C4' energy: -118.406 flat angles C4'-P-C4' energy: -107.340 flat angles P-C4'-P energy: -52.109 tors. eta vs tors. theta energy: -111.497 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2355.598016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.598016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.347738 (E_RNA) where: Base-Base interactions energy: -1643.719 where: short stacking energy: -724.923 Base-Backbone interact. energy: -6.195 local terms energy: -713.434373 where: bonds (distance) C4'-P energy: -118.923 bonds (distance) P-C4' energy: -122.233 flat angles C4'-P-C4' energy: -162.781 flat angles P-C4'-P energy: -95.498 tors. eta vs tors. theta energy: -214.000 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2313.613304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.613304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.664825 (E_RNA) where: Base-Base interactions energy: -1587.500 where: short stacking energy: -704.067 Base-Backbone interact. energy: -2.680 local terms energy: -728.484781 where: bonds (distance) C4'-P energy: -131.304 bonds (distance) P-C4' energy: -130.527 flat angles C4'-P-C4' energy: -147.953 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -227.614 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: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2219.674737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.674737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.959097 (E_RNA) where: Base-Base interactions energy: -1540.249 where: short stacking energy: -675.605 Base-Backbone interact. energy: -2.612 local terms energy: -683.098304 where: bonds (distance) C4'-P energy: -101.971 bonds (distance) P-C4' energy: -127.925 flat angles C4'-P-C4' energy: -140.426 flat angles P-C4'-P energy: -94.889 tors. eta vs tors. theta energy: -217.888 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: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2129.414211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.414211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.243993 (E_RNA) where: Base-Base interactions energy: -1445.005 where: short stacking energy: -648.839 Base-Backbone interact. energy: -3.963 local terms energy: -686.276311 where: bonds (distance) C4'-P energy: -109.746 bonds (distance) P-C4' energy: -131.065 flat angles C4'-P-C4' energy: -154.371 flat angles P-C4'-P energy: -88.875 tors. eta vs tors. theta energy: -202.218 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2066.046600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.046600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.540010 (E_RNA) where: Base-Base interactions energy: -1436.880 where: short stacking energy: -601.170 Base-Backbone interact. energy: -1.216 local terms energy: -637.443957 where: bonds (distance) C4'-P energy: -95.990 bonds (distance) P-C4' energy: -129.548 flat angles C4'-P-C4' energy: -133.521 flat angles P-C4'-P energy: -102.998 tors. eta vs tors. theta energy: -175.386 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1968.263567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.263567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.984148 (E_RNA) where: Base-Base interactions energy: -1339.028 where: short stacking energy: -575.967 Base-Backbone interact. energy: -1.100 local terms energy: -635.856606 where: bonds (distance) C4'-P energy: -119.305 bonds (distance) P-C4' energy: -128.534 flat angles C4'-P-C4' energy: -136.962 flat angles P-C4'-P energy: -88.571 tors. eta vs tors. theta energy: -162.485 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -1884.120441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.120441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.647543 (E_RNA) where: Base-Base interactions energy: -1331.223 where: short stacking energy: -563.160 Base-Backbone interact. energy: -1.982 local terms energy: -558.442594 where: bonds (distance) C4'-P energy: -111.233 bonds (distance) P-C4' energy: -105.797 flat angles C4'-P-C4' energy: -120.484 flat angles P-C4'-P energy: -72.685 tors. eta vs tors. theta energy: -148.244 Dist. restrs. and SS energy: 7.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -1823.747674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.747674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.331757 (E_RNA) where: Base-Base interactions energy: -1284.009 where: short stacking energy: -503.029 Base-Backbone interact. energy: 3.231 local terms energy: -551.554156 where: bonds (distance) C4'-P energy: -106.974 bonds (distance) P-C4' energy: -102.780 flat angles C4'-P-C4' energy: -119.965 flat angles P-C4'-P energy: -76.946 tors. eta vs tors. theta energy: -144.888 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1752.179686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.179686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.974777 (E_RNA) where: Base-Base interactions energy: -1216.539 where: short stacking energy: -501.944 Base-Backbone interact. energy: -0.640 local terms energy: -547.795211 where: bonds (distance) C4'-P energy: -100.143 bonds (distance) P-C4' energy: -104.621 flat angles C4'-P-C4' energy: -133.285 flat angles P-C4'-P energy: -55.539 tors. eta vs tors. theta energy: -154.208 Dist. restrs. and SS energy: 12.795 (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: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1622.446728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.446728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.936595 (E_RNA) where: Base-Base interactions energy: -1161.858 where: short stacking energy: -474.756 Base-Backbone interact. energy: 4.190 local terms energy: -488.268429 where: bonds (distance) C4'-P energy: -88.621 bonds (distance) P-C4' energy: -95.401 flat angles C4'-P-C4' energy: -108.962 flat angles P-C4'-P energy: -60.289 tors. eta vs tors. theta energy: -134.995 Dist. restrs. and SS energy: 23.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2383.497421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.497421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.181477 (E_RNA) where: Base-Base interactions energy: -1652.161 where: short stacking energy: -698.072 Base-Backbone interact. energy: -2.266 local terms energy: -736.754369 where: bonds (distance) C4'-P energy: -131.251 bonds (distance) P-C4' energy: -136.193 flat angles C4'-P-C4' energy: -156.788 flat angles P-C4'-P energy: -101.239 tors. eta vs tors. theta energy: -211.284 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: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2299.303414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.303414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.895873 (E_RNA) where: Base-Base interactions energy: -1603.898 where: short stacking energy: -710.360 Base-Backbone interact. energy: -2.945 local terms energy: -701.052748 where: bonds (distance) C4'-P energy: -119.616 bonds (distance) P-C4' energy: -123.545 flat angles C4'-P-C4' energy: -151.057 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -216.723 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2235.718186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.718186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.257092 (E_RNA) where: Base-Base interactions energy: -1556.420 where: short stacking energy: -692.922 Base-Backbone interact. energy: 0.323 local terms energy: -685.159673 where: bonds (distance) C4'-P energy: -114.142 bonds (distance) P-C4' energy: -105.340 flat angles C4'-P-C4' energy: -151.679 flat angles P-C4'-P energy: -100.242 tors. eta vs tors. theta energy: -213.756 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2152.826111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.826111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.874077 (E_RNA) where: Base-Base interactions energy: -1510.321 where: short stacking energy: -663.807 Base-Backbone interact. energy: 0.735 local terms energy: -653.287504 where: bonds (distance) C4'-P energy: -104.422 bonds (distance) P-C4' energy: -120.828 flat angles C4'-P-C4' energy: -134.219 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -198.035 Dist. restrs. and SS energy: 10.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2087.942227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.942227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.003139 (E_RNA) where: Base-Base interactions energy: -1439.523 where: short stacking energy: -626.435 Base-Backbone interact. energy: -2.043 local terms energy: -650.437123 where: bonds (distance) C4'-P energy: -136.567 bonds (distance) P-C4' energy: -110.649 flat angles C4'-P-C4' energy: -129.514 flat angles P-C4'-P energy: -88.977 tors. eta vs tors. theta energy: -184.729 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: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1955.678441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.678441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.937989 (E_RNA) where: Base-Base interactions energy: -1356.116 where: short stacking energy: -573.651 Base-Backbone interact. energy: -1.652 local terms energy: -603.170598 where: bonds (distance) C4'-P energy: -107.508 bonds (distance) P-C4' energy: -117.294 flat angles C4'-P-C4' energy: -132.725 flat angles P-C4'-P energy: -75.345 tors. eta vs tors. theta energy: -170.298 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -1928.661043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.661043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.185420 (E_RNA) where: Base-Base interactions energy: -1336.293 where: short stacking energy: -566.046 Base-Backbone interact. energy: -0.091 local terms energy: -604.801904 where: bonds (distance) C4'-P energy: -108.092 bonds (distance) P-C4' energy: -113.516 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -70.285 tors. eta vs tors. theta energy: -166.885 Dist. restrs. and SS energy: 12.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -1814.302453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.302453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.863214 (E_RNA) where: Base-Base interactions energy: -1328.597 where: short stacking energy: -520.313 Base-Backbone interact. energy: -1.317 local terms energy: -499.949274 where: bonds (distance) C4'-P energy: -93.207 bonds (distance) P-C4' energy: -97.791 flat angles C4'-P-C4' energy: -103.148 flat angles P-C4'-P energy: -53.653 tors. eta vs tors. theta energy: -152.150 Dist. restrs. and SS energy: 15.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1796.805855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.805855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.552394 (E_RNA) where: Base-Base interactions energy: -1259.659 where: short stacking energy: -525.514 Base-Backbone interact. energy: -2.135 local terms energy: -540.758357 where: bonds (distance) C4'-P energy: -99.762 bonds (distance) P-C4' energy: -95.608 flat angles C4'-P-C4' energy: -120.099 flat angles P-C4'-P energy: -80.214 tors. eta vs tors. theta energy: -145.076 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: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1524.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.023208 (E_RNA) where: Base-Base interactions energy: -1057.321 where: short stacking energy: -414.595 Base-Backbone interact. energy: -0.982 local terms energy: -488.719476 where: bonds (distance) C4'-P energy: -119.034 bonds (distance) P-C4' energy: -94.913 flat angles C4'-P-C4' energy: -110.430 flat angles P-C4'-P energy: -60.392 tors. eta vs tors. theta energy: -103.951 Dist. restrs. and SS energy: 22.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2339.048493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.048493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.386182 (E_RNA) where: Base-Base interactions energy: -1625.223 where: short stacking energy: -707.825 Base-Backbone interact. energy: -0.711 local terms energy: -719.452508 where: bonds (distance) C4'-P energy: -126.051 bonds (distance) P-C4' energy: -124.498 flat angles C4'-P-C4' energy: -162.904 flat angles P-C4'-P energy: -91.752 tors. eta vs tors. theta energy: -214.246 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2331.361922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.361922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.526001 (E_RNA) where: Base-Base interactions energy: -1641.083 where: short stacking energy: -733.049 Base-Backbone interact. energy: -2.118 local terms energy: -700.325394 where: bonds (distance) C4'-P energy: -111.221 bonds (distance) P-C4' energy: -132.449 flat angles C4'-P-C4' energy: -150.978 flat angles P-C4'-P energy: -93.518 tors. eta vs tors. theta energy: -212.159 Dist. restrs. and SS energy: 12.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2235.907763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.907763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.650808 (E_RNA) where: Base-Base interactions energy: -1549.217 where: short stacking energy: -684.275 Base-Backbone interact. energy: -0.795 local terms energy: -691.638197 where: bonds (distance) C4'-P energy: -127.544 bonds (distance) P-C4' energy: -127.893 flat angles C4'-P-C4' energy: -144.611 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -212.168 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: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2163.233611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.233611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.389407 (E_RNA) where: Base-Base interactions energy: -1493.591 where: short stacking energy: -673.007 Base-Backbone interact. energy: -1.836 local terms energy: -678.962024 where: bonds (distance) C4'-P energy: -121.159 bonds (distance) P-C4' energy: -129.106 flat angles C4'-P-C4' energy: -134.022 flat angles P-C4'-P energy: -100.129 tors. eta vs tors. theta energy: -194.545 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: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2069.337971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.337971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.271641 (E_RNA) where: Base-Base interactions energy: -1431.838 where: short stacking energy: -629.176 Base-Backbone interact. energy: -3.046 local terms energy: -639.387669 where: bonds (distance) C4'-P energy: -119.204 bonds (distance) P-C4' energy: -117.627 flat angles C4'-P-C4' energy: -123.272 flat angles P-C4'-P energy: -91.187 tors. eta vs tors. theta energy: -188.097 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: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -1974.414868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.414868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.287333 (E_RNA) where: Base-Base interactions energy: -1360.271 where: short stacking energy: -609.644 Base-Backbone interact. energy: 4.037 local terms energy: -624.052860 where: bonds (distance) C4'-P energy: -109.105 bonds (distance) P-C4' energy: -119.452 flat angles C4'-P-C4' energy: -138.556 flat angles P-C4'-P energy: -82.718 tors. eta vs tors. theta energy: -174.222 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1924.390016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.390016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.536998 (E_RNA) where: Base-Base interactions energy: -1349.471 where: short stacking energy: -581.874 Base-Backbone interact. energy: -5.049 local terms energy: -583.017176 where: bonds (distance) C4'-P energy: -107.997 bonds (distance) P-C4' energy: -117.172 flat angles C4'-P-C4' energy: -124.217 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -160.896 Dist. restrs. and SS energy: 13.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -1781.598863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.598863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.070692 (E_RNA) where: Base-Base interactions energy: -1258.385 where: short stacking energy: -524.328 Base-Backbone interact. energy: 1.049 local terms energy: -541.734296 where: bonds (distance) C4'-P energy: -101.253 bonds (distance) P-C4' energy: -124.857 flat angles C4'-P-C4' energy: -89.462 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -153.149 Dist. restrs. and SS energy: 17.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1713.263649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.263649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.749839 (E_RNA) where: Base-Base interactions energy: -1208.716 where: short stacking energy: -511.095 Base-Backbone interact. energy: -0.882 local terms energy: -523.151688 where: bonds (distance) C4'-P energy: -98.184 bonds (distance) P-C4' energy: -109.548 flat angles C4'-P-C4' energy: -116.195 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -134.539 Dist. restrs. and SS energy: 19.486 (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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1562.114263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.114263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.487668 (E_RNA) where: Base-Base interactions energy: -1113.548 where: short stacking energy: -453.383 Base-Backbone interact. energy: 3.580 local terms energy: -472.519639 where: bonds (distance) C4'-P energy: -99.493 bonds (distance) P-C4' energy: -103.582 flat angles C4'-P-C4' energy: -96.338 flat angles P-C4'-P energy: -66.118 tors. eta vs tors. theta energy: -106.988 Dist. restrs. and SS energy: 20.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2368.629793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.629793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.286769 (E_RNA) where: Base-Base interactions energy: -1673.372 where: short stacking energy: -729.686 Base-Backbone interact. energy: -3.516 local terms energy: -700.399503 where: bonds (distance) C4'-P energy: -122.324 bonds (distance) P-C4' energy: -119.541 flat angles C4'-P-C4' energy: -143.966 flat angles P-C4'-P energy: -102.079 tors. eta vs tors. theta energy: -212.489 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2309.874080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.874080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.724094 (E_RNA) where: Base-Base interactions energy: -1601.492 where: short stacking energy: -729.270 Base-Backbone interact. energy: -1.694 local terms energy: -713.538133 where: bonds (distance) C4'-P energy: -130.209 bonds (distance) P-C4' energy: -113.475 flat angles C4'-P-C4' energy: -155.490 flat angles P-C4'-P energy: -87.071 tors. eta vs tors. theta energy: -227.294 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2255.601613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.601613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.652924 (E_RNA) where: Base-Base interactions energy: -1575.843 where: short stacking energy: -697.996 Base-Backbone interact. energy: -1.710 local terms energy: -690.100316 where: bonds (distance) C4'-P energy: -127.226 bonds (distance) P-C4' energy: -122.378 flat angles C4'-P-C4' energy: -145.327 flat angles P-C4'-P energy: -87.357 tors. eta vs tors. theta energy: -207.812 Dist. restrs. and SS energy: 12.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2156.012414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.244499 (E_RNA) where: Base-Base interactions energy: -1509.288 where: short stacking energy: -649.745 Base-Backbone interact. energy: 0.390 local terms energy: -657.346915 where: bonds (distance) C4'-P energy: -115.803 bonds (distance) P-C4' energy: -121.010 flat angles C4'-P-C4' energy: -137.445 flat angles P-C4'-P energy: -96.107 tors. eta vs tors. theta energy: -186.981 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2117.202674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.202674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.564174 (E_RNA) where: Base-Base interactions energy: -1476.627 where: short stacking energy: -644.364 Base-Backbone interact. energy: -2.717 local terms energy: -641.219699 where: bonds (distance) C4'-P energy: -105.660 bonds (distance) P-C4' energy: -117.302 flat angles C4'-P-C4' energy: -143.346 flat angles P-C4'-P energy: -84.502 tors. eta vs tors. theta energy: -190.410 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1957.776941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.776941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.025763 (E_RNA) where: Base-Base interactions energy: -1378.082 where: short stacking energy: -594.733 Base-Backbone interact. energy: -1.351 local terms energy: -588.592546 where: bonds (distance) C4'-P energy: -102.870 bonds (distance) P-C4' energy: -107.728 flat angles C4'-P-C4' energy: -121.441 flat angles P-C4'-P energy: -80.659 tors. eta vs tors. theta energy: -175.895 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1896.282386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.282386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.135649 (E_RNA) where: Base-Base interactions energy: -1336.004 where: short stacking energy: -610.467 Base-Backbone interact. energy: -1.395 local terms energy: -565.736640 where: bonds (distance) C4'-P energy: -94.495 bonds (distance) P-C4' energy: -105.331 flat angles C4'-P-C4' energy: -132.013 flat angles P-C4'-P energy: -66.083 tors. eta vs tors. theta energy: -167.815 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -1824.256859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.256859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.994637 (E_RNA) where: Base-Base interactions energy: -1264.245 where: short stacking energy: -563.889 Base-Backbone interact. energy: -1.018 local terms energy: -574.731350 where: bonds (distance) C4'-P energy: -105.364 bonds (distance) P-C4' energy: -114.729 flat angles C4'-P-C4' energy: -124.229 flat angles P-C4'-P energy: -79.767 tors. eta vs tors. theta energy: -150.643 Dist. restrs. and SS energy: 15.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1753.020419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.020419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.874560 (E_RNA) where: Base-Base interactions energy: -1244.600 where: short stacking energy: -522.728 Base-Backbone interact. energy: 3.005 local terms energy: -521.279341 where: bonds (distance) C4'-P energy: -98.621 bonds (distance) P-C4' energy: -88.557 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -73.072 tors. eta vs tors. theta energy: -145.655 Dist. restrs. and SS energy: 9.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1617.197845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.197845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.446293 (E_RNA) where: Base-Base interactions energy: -1142.742 where: short stacking energy: -455.161 Base-Backbone interact. energy: -2.349 local terms energy: -488.355336 where: bonds (distance) C4'-P energy: -110.647 bonds (distance) P-C4' energy: -74.807 flat angles C4'-P-C4' energy: -110.893 flat angles P-C4'-P energy: -64.642 tors. eta vs tors. theta energy: -127.366 Dist. restrs. and SS energy: 16.248 (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: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2390.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.805617 (E_RNA) where: Base-Base interactions energy: -1679.488 where: short stacking energy: -719.033 Base-Backbone interact. energy: -0.584 local terms energy: -718.734117 where: bonds (distance) C4'-P energy: -126.574 bonds (distance) P-C4' energy: -124.728 flat angles C4'-P-C4' energy: -144.001 flat angles P-C4'-P energy: -104.800 tors. eta vs tors. theta energy: -218.632 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2319.032231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.032231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.654746 (E_RNA) where: Base-Base interactions energy: -1603.397 where: short stacking energy: -692.587 Base-Backbone interact. energy: 0.101 local terms energy: -719.359131 where: bonds (distance) C4'-P energy: -132.568 bonds (distance) P-C4' energy: -127.783 flat angles C4'-P-C4' energy: -145.092 flat angles P-C4'-P energy: -86.579 tors. eta vs tors. theta energy: -227.336 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2262.107719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.107719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.909629 (E_RNA) where: Base-Base interactions energy: -1557.476 where: short stacking energy: -665.896 Base-Backbone interact. energy: -2.052 local terms energy: -706.382290 where: bonds (distance) C4'-P energy: -122.199 bonds (distance) P-C4' energy: -130.240 flat angles C4'-P-C4' energy: -150.406 flat angles P-C4'-P energy: -85.741 tors. eta vs tors. theta energy: -217.798 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2187.991660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.991660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.039678 (E_RNA) where: Base-Base interactions energy: -1525.588 where: short stacking energy: -658.627 Base-Backbone interact. energy: 1.119 local terms energy: -671.570407 where: bonds (distance) C4'-P energy: -120.213 bonds (distance) P-C4' energy: -119.152 flat angles C4'-P-C4' energy: -134.636 flat angles P-C4'-P energy: -93.154 tors. eta vs tors. theta energy: -204.414 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2110.419264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.419264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.654979 (E_RNA) where: Base-Base interactions energy: -1459.903 where: short stacking energy: -631.805 Base-Backbone interact. energy: -2.587 local terms energy: -654.165404 where: bonds (distance) C4'-P energy: -121.122 bonds (distance) P-C4' energy: -124.926 flat angles C4'-P-C4' energy: -134.351 flat angles P-C4'-P energy: -80.417 tors. eta vs tors. theta energy: -193.349 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: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1966.164626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.164626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.984237 (E_RNA) where: Base-Base interactions energy: -1374.623 where: short stacking energy: -571.492 Base-Backbone interact. energy: 0.459 local terms energy: -598.820470 where: bonds (distance) C4'-P energy: -103.663 bonds (distance) P-C4' energy: -116.784 flat angles C4'-P-C4' energy: -139.169 flat angles P-C4'-P energy: -84.705 tors. eta vs tors. theta energy: -154.499 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -1883.696017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.696017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.194662 (E_RNA) where: Base-Base interactions energy: -1315.255 where: short stacking energy: -533.722 Base-Backbone interact. energy: 2.625 local terms energy: -584.564735 where: bonds (distance) C4'-P energy: -117.935 bonds (distance) P-C4' energy: -103.886 flat angles C4'-P-C4' energy: -119.323 flat angles P-C4'-P energy: -78.126 tors. eta vs tors. theta energy: -165.295 Dist. restrs. and SS energy: 13.499 (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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -1764.178099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.178099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.194230 (E_RNA) where: Base-Base interactions energy: -1257.713 where: short stacking energy: -514.752 Base-Backbone interact. energy: 6.749 local terms energy: -523.230202 where: bonds (distance) C4'-P energy: -90.243 bonds (distance) P-C4' energy: -98.774 flat angles C4'-P-C4' energy: -111.570 flat angles P-C4'-P energy: -77.163 tors. eta vs tors. theta energy: -145.479 Dist. restrs. and SS energy: 10.016 (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: 462 Temperature: 1.300000 Total energy: -1754.192200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.192200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.558486 (E_RNA) where: Base-Base interactions energy: -1219.051 where: short stacking energy: -506.900 Base-Backbone interact. energy: -2.733 local terms energy: -542.774343 where: bonds (distance) C4'-P energy: -94.800 bonds (distance) P-C4' energy: -116.384 flat angles C4'-P-C4' energy: -124.649 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -146.010 Dist. restrs. and SS energy: 10.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1615.571241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.571241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.895945 (E_RNA) where: Base-Base interactions energy: -1132.358 where: short stacking energy: -446.622 Base-Backbone interact. energy: 1.467 local terms energy: -500.005032 where: bonds (distance) C4'-P energy: -115.514 bonds (distance) P-C4' energy: -87.849 flat angles C4'-P-C4' energy: -111.368 flat angles P-C4'-P energy: -80.323 tors. eta vs tors. theta energy: -104.950 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2384.704211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.455794 (E_RNA) where: Base-Base interactions energy: -1663.156 where: short stacking energy: -715.619 Base-Backbone interact. energy: -1.089 local terms energy: -729.210915 where: bonds (distance) C4'-P energy: -126.106 bonds (distance) P-C4' energy: -126.600 flat angles C4'-P-C4' energy: -152.609 flat angles P-C4'-P energy: -108.160 tors. eta vs tors. theta energy: -215.736 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2308.100215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.100215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.198491 (E_RNA) where: Base-Base interactions energy: -1627.547 where: short stacking energy: -725.719 Base-Backbone interact. energy: -0.755 local terms energy: -689.896721 where: bonds (distance) C4'-P energy: -125.219 bonds (distance) P-C4' energy: -121.520 flat angles C4'-P-C4' energy: -143.994 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -218.194 Dist. restrs. and SS energy: 10.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2245.707570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.707570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.485506 (E_RNA) where: Base-Base interactions energy: -1555.809 where: short stacking energy: -693.141 Base-Backbone interact. energy: -1.289 local terms energy: -696.387118 where: bonds (distance) C4'-P energy: -109.014 bonds (distance) P-C4' energy: -133.608 flat angles C4'-P-C4' energy: -139.568 flat angles P-C4'-P energy: -103.589 tors. eta vs tors. theta energy: -210.608 Dist. restrs. and SS energy: 7.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2184.090670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.090670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.731940 (E_RNA) where: Base-Base interactions energy: -1536.246 where: short stacking energy: -678.656 Base-Backbone interact. energy: 3.879 local terms energy: -661.364362 where: bonds (distance) C4'-P energy: -101.245 bonds (distance) P-C4' energy: -132.402 flat angles C4'-P-C4' energy: -132.239 flat angles P-C4'-P energy: -88.378 tors. eta vs tors. theta energy: -207.100 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2142.706521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.706521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.068352 (E_RNA) where: Base-Base interactions energy: -1491.143 where: short stacking energy: -643.524 Base-Backbone interact. energy: -2.943 local terms energy: -656.981816 where: bonds (distance) C4'-P energy: -109.456 bonds (distance) P-C4' energy: -114.689 flat angles C4'-P-C4' energy: -137.565 flat angles P-C4'-P energy: -93.635 tors. eta vs tors. theta energy: -201.636 Dist. restrs. and SS energy: 8.362 (S_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: 463 Temperature: 1.150000 Total energy: -1963.598665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.598665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.140500 (E_RNA) where: Base-Base interactions energy: -1365.439 where: short stacking energy: -589.039 Base-Backbone interact. energy: 2.971 local terms energy: -613.672327 where: bonds (distance) C4'-P energy: -97.291 bonds (distance) P-C4' energy: -116.838 flat angles C4'-P-C4' energy: -125.518 flat angles P-C4'-P energy: -94.316 tors. eta vs tors. theta energy: -179.710 Dist. restrs. and SS energy: 12.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1902.844539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.844539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.372567 (E_RNA) where: Base-Base interactions energy: -1342.457 where: short stacking energy: -559.913 Base-Backbone interact. energy: 2.909 local terms energy: -569.824690 where: bonds (distance) C4'-P energy: -96.514 bonds (distance) P-C4' energy: -110.069 flat angles C4'-P-C4' energy: -119.544 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -160.575 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: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -1771.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.932693 (E_RNA) where: Base-Base interactions energy: -1254.348 where: short stacking energy: -543.005 Base-Backbone interact. energy: -1.772 local terms energy: -526.813421 where: bonds (distance) C4'-P energy: -88.956 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -106.177 flat angles P-C4'-P energy: -58.397 tors. eta vs tors. theta energy: -153.770 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1765.827242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.827242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.200720 (E_RNA) where: Base-Base interactions energy: -1226.000 where: short stacking energy: -517.662 Base-Backbone interact. energy: -1.192 local terms energy: -551.008411 where: bonds (distance) C4'-P energy: -111.962 bonds (distance) P-C4' energy: -114.754 flat angles C4'-P-C4' energy: -107.226 flat angles P-C4'-P energy: -60.575 tors. eta vs tors. theta energy: -156.492 Dist. restrs. and SS energy: 12.373 (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: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1621.275680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.275680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.047287 (E_RNA) where: Base-Base interactions energy: -1128.747 where: short stacking energy: -467.785 Base-Backbone interact. energy: -0.345 local terms energy: -503.955442 where: bonds (distance) C4'-P energy: -86.418 bonds (distance) P-C4' energy: -114.142 flat angles C4'-P-C4' energy: -114.168 flat angles P-C4'-P energy: -59.871 tors. eta vs tors. theta energy: -129.356 Dist. restrs. and SS energy: 11.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2370.025844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.473204 (E_RNA) where: Base-Base interactions energy: -1658.015 where: short stacking energy: -724.440 Base-Backbone interact. energy: 2.606 local terms energy: -724.063695 where: bonds (distance) C4'-P energy: -132.119 bonds (distance) P-C4' energy: -125.547 flat angles C4'-P-C4' energy: -150.883 flat angles P-C4'-P energy: -97.200 tors. eta vs tors. theta energy: -218.315 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2333.388607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.388607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.521376 (E_RNA) where: Base-Base interactions energy: -1609.914 where: short stacking energy: -706.912 Base-Backbone interact. energy: -3.531 local terms energy: -723.075967 where: bonds (distance) C4'-P energy: -115.084 bonds (distance) P-C4' energy: -127.240 flat angles C4'-P-C4' energy: -152.001 flat angles P-C4'-P energy: -110.021 tors. eta vs tors. theta energy: -218.730 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2199.033806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.699489 (E_RNA) where: Base-Base interactions energy: -1528.813 where: short stacking energy: -663.521 Base-Backbone interact. energy: -2.707 local terms energy: -674.179450 where: bonds (distance) C4'-P energy: -125.612 bonds (distance) P-C4' energy: -107.933 flat angles C4'-P-C4' energy: -153.945 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -203.656 Dist. restrs. and SS energy: 6.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2170.178825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.178825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.603649 (E_RNA) where: Base-Base interactions energy: -1540.826 where: short stacking energy: -629.329 Base-Backbone interact. energy: -0.528 local terms energy: -634.249565 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -114.454 flat angles C4'-P-C4' energy: -134.794 flat angles P-C4'-P energy: -74.601 tors. eta vs tors. theta energy: -196.168 Dist. restrs. and SS energy: 5.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2084.721487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.721487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.972933 (E_RNA) where: Base-Base interactions energy: -1466.291 where: short stacking energy: -642.488 Base-Backbone interact. energy: -1.661 local terms energy: -622.021392 where: bonds (distance) C4'-P energy: -112.340 bonds (distance) P-C4' energy: -123.859 flat angles C4'-P-C4' energy: -131.583 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -186.863 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1952.625878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.625878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.752165 (E_RNA) where: Base-Base interactions energy: -1363.820 where: short stacking energy: -594.367 Base-Backbone interact. energy: -2.298 local terms energy: -594.633432 where: bonds (distance) C4'-P energy: -89.364 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -132.310 flat angles P-C4'-P energy: -81.160 tors. eta vs tors. theta energy: -169.977 Dist. restrs. and SS energy: 8.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1906.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.602281 (E_RNA) where: Base-Base interactions energy: -1309.210 where: short stacking energy: -560.679 Base-Backbone interact. energy: -0.156 local terms energy: -606.236095 where: bonds (distance) C4'-P energy: -114.989 bonds (distance) P-C4' energy: -116.874 flat angles C4'-P-C4' energy: -130.021 flat angles P-C4'-P energy: -77.129 tors. eta vs tors. theta energy: -167.222 Dist. restrs. and SS energy: 9.296 (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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -1796.380933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.380933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.550175 (E_RNA) where: Base-Base interactions energy: -1253.627 where: short stacking energy: -532.786 Base-Backbone interact. energy: 2.617 local terms energy: -563.540211 where: bonds (distance) C4'-P energy: -97.640 bonds (distance) P-C4' energy: -112.385 flat angles C4'-P-C4' energy: -114.549 flat angles P-C4'-P energy: -93.017 tors. eta vs tors. theta energy: -145.949 Dist. restrs. and SS energy: 18.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1752.792278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.792278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.408671 (E_RNA) where: Base-Base interactions energy: -1224.517 where: short stacking energy: -485.969 Base-Backbone interact. energy: -1.712 local terms energy: -548.180167 where: bonds (distance) C4'-P energy: -90.655 bonds (distance) P-C4' energy: -98.086 flat angles C4'-P-C4' energy: -129.499 flat angles P-C4'-P energy: -80.054 tors. eta vs tors. theta energy: -149.886 Dist. restrs. and SS energy: 21.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1655.218572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.218572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.811925 (E_RNA) where: Base-Base interactions energy: -1174.238 where: short stacking energy: -458.390 Base-Backbone interact. energy: -1.306 local terms energy: -493.267731 where: bonds (distance) C4'-P energy: -101.148 bonds (distance) P-C4' energy: -89.921 flat angles C4'-P-C4' energy: -111.178 flat angles P-C4'-P energy: -70.118 tors. eta vs tors. theta energy: -120.903 Dist. restrs. and SS energy: 13.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2368.273286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.273286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.730952 (E_RNA) where: Base-Base interactions energy: -1650.044 where: short stacking energy: -716.114 Base-Backbone interact. energy: -4.096 local terms energy: -722.591614 where: bonds (distance) C4'-P energy: -122.833 bonds (distance) P-C4' energy: -131.897 flat angles C4'-P-C4' energy: -155.850 flat angles P-C4'-P energy: -92.890 tors. eta vs tors. theta energy: -219.122 Dist. restrs. and SS energy: 8.458 (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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2335.134213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.134213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.354496 (E_RNA) where: Base-Base interactions energy: -1641.752 where: short stacking energy: -699.665 Base-Backbone interact. energy: 1.477 local terms energy: -701.080275 where: bonds (distance) C4'-P energy: -136.027 bonds (distance) P-C4' energy: -123.308 flat angles C4'-P-C4' energy: -138.260 flat angles P-C4'-P energy: -90.656 tors. eta vs tors. theta energy: -212.830 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: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2227.884604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.884604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.409000 (E_RNA) where: Base-Base interactions energy: -1561.489 where: short stacking energy: -673.002 Base-Backbone interact. energy: -2.320 local terms energy: -669.599336 where: bonds (distance) C4'-P energy: -114.314 bonds (distance) P-C4' energy: -116.608 flat angles C4'-P-C4' energy: -130.864 flat angles P-C4'-P energy: -104.309 tors. eta vs tors. theta energy: -203.504 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: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2220.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.405842 (E_RNA) where: Base-Base interactions energy: -1547.666 where: short stacking energy: -662.687 Base-Backbone interact. energy: -2.847 local terms energy: -673.892471 where: bonds (distance) C4'-P energy: -98.529 bonds (distance) P-C4' energy: -125.098 flat angles C4'-P-C4' energy: -143.535 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -217.251 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2082.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.747107 (E_RNA) where: Base-Base interactions energy: -1433.458 where: short stacking energy: -616.558 Base-Backbone interact. energy: -0.830 local terms energy: -654.459519 where: bonds (distance) C4'-P energy: -104.480 bonds (distance) P-C4' energy: -115.346 flat angles C4'-P-C4' energy: -137.345 flat angles P-C4'-P energy: -111.549 tors. eta vs tors. theta energy: -185.740 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: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1946.417631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.417631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.567234 (E_RNA) where: Base-Base interactions energy: -1358.902 where: short stacking energy: -581.475 Base-Backbone interact. energy: -0.860 local terms energy: -591.805149 where: bonds (distance) C4'-P energy: -97.212 bonds (distance) P-C4' energy: -107.536 flat angles C4'-P-C4' energy: -139.374 flat angles P-C4'-P energy: -85.059 tors. eta vs tors. theta energy: -162.624 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: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1911.763525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.763525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.097263 (E_RNA) where: Base-Base interactions energy: -1337.379 where: short stacking energy: -562.653 Base-Backbone interact. energy: 5.730 local terms energy: -590.447827 where: bonds (distance) C4'-P energy: -95.394 bonds (distance) P-C4' energy: -117.388 flat angles C4'-P-C4' energy: -134.403 flat angles P-C4'-P energy: -76.506 tors. eta vs tors. theta energy: -166.757 Dist. restrs. and SS energy: 10.334 (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: 465 Temperature: 1.250000 Total energy: -1778.244606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.244606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.271239 (E_RNA) where: Base-Base interactions energy: -1250.656 where: short stacking energy: -508.356 Base-Backbone interact. energy: -3.031 local terms energy: -540.584124 where: bonds (distance) C4'-P energy: -97.678 bonds (distance) P-C4' energy: -91.018 flat angles C4'-P-C4' energy: -129.633 flat angles P-C4'-P energy: -76.871 tors. eta vs tors. theta energy: -145.384 Dist. restrs. and SS energy: 16.027 (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: 465 Temperature: 1.300000 Total energy: -1713.359399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.359399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.301596 (E_RNA) where: Base-Base interactions energy: -1164.485 where: short stacking energy: -521.863 Base-Backbone interact. energy: 0.912 local terms energy: -558.729414 where: bonds (distance) C4'-P energy: -88.682 bonds (distance) P-C4' energy: -117.680 flat angles C4'-P-C4' energy: -114.259 flat angles P-C4'-P energy: -92.052 tors. eta vs tors. theta energy: -146.057 Dist. restrs. and SS energy: 8.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1709.576426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.576426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.663970 (E_RNA) where: Base-Base interactions energy: -1208.014 where: short stacking energy: -502.560 Base-Backbone interact. energy: -0.916 local terms energy: -513.733862 where: bonds (distance) C4'-P energy: -107.065 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -120.059 flat angles P-C4'-P energy: -56.468 tors. eta vs tors. theta energy: -136.770 Dist. restrs. and SS energy: 13.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2351.830107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.830107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.361337 (E_RNA) where: Base-Base interactions energy: -1625.939 where: short stacking energy: -715.524 Base-Backbone interact. energy: 1.070 local terms energy: -734.492661 where: bonds (distance) C4'-P energy: -133.270 bonds (distance) P-C4' energy: -134.571 flat angles C4'-P-C4' energy: -153.840 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -217.569 Dist. restrs. and SS energy: 7.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2325.780919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.780919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.760897 (E_RNA) where: Base-Base interactions energy: -1617.170 where: short stacking energy: -721.642 Base-Backbone interact. energy: -3.370 local terms energy: -710.221322 where: bonds (distance) C4'-P energy: -124.444 bonds (distance) P-C4' energy: -133.260 flat angles C4'-P-C4' energy: -141.009 flat angles P-C4'-P energy: -102.771 tors. eta vs tors. theta energy: -208.737 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2221.042782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.042782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.795119 (E_RNA) where: Base-Base interactions energy: -1536.266 where: short stacking energy: -673.326 Base-Backbone interact. energy: -0.419 local terms energy: -693.110247 where: bonds (distance) C4'-P energy: -125.877 bonds (distance) P-C4' energy: -122.582 flat angles C4'-P-C4' energy: -139.467 flat angles P-C4'-P energy: -100.336 tors. eta vs tors. theta energy: -204.849 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2171.039729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.039729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.583807 (E_RNA) where: Base-Base interactions energy: -1493.645 where: short stacking energy: -658.187 Base-Backbone interact. energy: 0.848 local terms energy: -685.786905 where: bonds (distance) C4'-P energy: -119.572 bonds (distance) P-C4' energy: -124.715 flat angles C4'-P-C4' energy: -139.414 flat angles P-C4'-P energy: -97.622 tors. eta vs tors. theta energy: -204.464 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2103.457895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.457895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.130108 (E_RNA) where: Base-Base interactions energy: -1438.583 where: short stacking energy: -600.719 Base-Backbone interact. energy: -2.685 local terms energy: -666.862281 where: bonds (distance) C4'-P energy: -136.277 bonds (distance) P-C4' energy: -129.109 flat angles C4'-P-C4' energy: -137.260 flat angles P-C4'-P energy: -88.118 tors. eta vs tors. theta energy: -176.098 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: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -1969.691931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.691931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.275826 (E_RNA) where: Base-Base interactions energy: -1402.110 where: short stacking energy: -583.504 Base-Backbone interact. energy: -1.576 local terms energy: -574.589668 where: bonds (distance) C4'-P energy: -95.590 bonds (distance) P-C4' energy: -97.730 flat angles C4'-P-C4' energy: -125.919 flat angles P-C4'-P energy: -94.292 tors. eta vs tors. theta energy: -161.059 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1968.423873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.423873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.883071 (E_RNA) where: Base-Base interactions energy: -1377.995 where: short stacking energy: -595.418 Base-Backbone interact. energy: -1.099 local terms energy: -598.788863 where: bonds (distance) C4'-P energy: -91.675 bonds (distance) P-C4' energy: -128.852 flat angles C4'-P-C4' energy: -120.858 flat angles P-C4'-P energy: -72.132 tors. eta vs tors. theta energy: -185.272 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -1787.779385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.779385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.527019 (E_RNA) where: Base-Base interactions energy: -1246.568 where: short stacking energy: -511.434 Base-Backbone interact. energy: -2.625 local terms energy: -553.333978 where: bonds (distance) C4'-P energy: -114.927 bonds (distance) P-C4' energy: -118.541 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -131.230 Dist. restrs. and SS energy: 14.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -1719.039830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.039830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.844125 (E_RNA) where: Base-Base interactions energy: -1204.547 where: short stacking energy: -506.802 Base-Backbone interact. energy: 3.518 local terms energy: -528.814304 where: bonds (distance) C4'-P energy: -86.988 bonds (distance) P-C4' energy: -117.394 flat angles C4'-P-C4' energy: -130.225 flat angles P-C4'-P energy: -63.420 tors. eta vs tors. theta energy: -130.787 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1733.914866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.914866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.204677 (E_RNA) where: Base-Base interactions energy: -1194.242 where: short stacking energy: -488.607 Base-Backbone interact. energy: 0.526 local terms energy: -555.489085 where: bonds (distance) C4'-P energy: -111.855 bonds (distance) P-C4' energy: -98.767 flat angles C4'-P-C4' energy: -108.577 flat angles P-C4'-P energy: -81.784 tors. eta vs tors. theta energy: -154.507 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2401.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.963853 (E_RNA) where: Base-Base interactions energy: -1681.423 where: short stacking energy: -719.211 Base-Backbone interact. energy: 0.094 local terms energy: -729.634370 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -131.615 flat angles C4'-P-C4' energy: -156.029 flat angles P-C4'-P energy: -88.890 tors. eta vs tors. theta energy: -218.132 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2283.766593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.766593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.772959 (E_RNA) where: Base-Base interactions energy: -1587.489 where: short stacking energy: -699.451 Base-Backbone interact. energy: -0.181 local terms energy: -704.103245 where: bonds (distance) C4'-P energy: -120.019 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -139.926 flat angles P-C4'-P energy: -105.856 tors. eta vs tors. theta energy: -212.540 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2206.996145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.996145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.740141 (E_RNA) where: Base-Base interactions energy: -1512.130 where: short stacking energy: -654.251 Base-Backbone interact. energy: -2.807 local terms energy: -704.802672 where: bonds (distance) C4'-P energy: -139.257 bonds (distance) P-C4' energy: -126.986 flat angles C4'-P-C4' energy: -142.334 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -209.980 Dist. restrs. and SS energy: 12.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2158.304153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.304153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.416676 (E_RNA) where: Base-Base interactions energy: -1513.240 where: short stacking energy: -645.331 Base-Backbone interact. energy: -0.692 local terms energy: -648.484522 where: bonds (distance) C4'-P energy: -115.821 bonds (distance) P-C4' energy: -109.016 flat angles C4'-P-C4' energy: -139.200 flat angles P-C4'-P energy: -84.833 tors. eta vs tors. theta energy: -199.615 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2086.239109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.239109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.029724 (E_RNA) where: Base-Base interactions energy: -1471.642 where: short stacking energy: -604.197 Base-Backbone interact. energy: -2.217 local terms energy: -618.171339 where: bonds (distance) C4'-P energy: -118.321 bonds (distance) P-C4' energy: -121.914 flat angles C4'-P-C4' energy: -123.379 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -179.466 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: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1993.937966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.937966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.312150 (E_RNA) where: Base-Base interactions energy: -1396.308 where: short stacking energy: -597.644 Base-Backbone interact. energy: -2.342 local terms energy: -604.662070 where: bonds (distance) C4'-P energy: -122.380 bonds (distance) P-C4' energy: -94.634 flat angles C4'-P-C4' energy: -136.048 flat angles P-C4'-P energy: -77.086 tors. eta vs tors. theta energy: -174.514 Dist. restrs. and SS energy: 9.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1912.626217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.626217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.699618 (E_RNA) where: Base-Base interactions energy: -1353.563 where: short stacking energy: -556.971 Base-Backbone interact. energy: -1.539 local terms energy: -567.597610 where: bonds (distance) C4'-P energy: -102.687 bonds (distance) P-C4' energy: -109.217 flat angles C4'-P-C4' energy: -123.089 flat angles P-C4'-P energy: -74.516 tors. eta vs tors. theta energy: -158.087 Dist. restrs. and SS energy: 10.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -1778.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.965639 (E_RNA) where: Base-Base interactions energy: -1254.981 where: short stacking energy: -509.323 Base-Backbone interact. energy: 0.827 local terms energy: -535.811638 where: bonds (distance) C4'-P energy: -99.093 bonds (distance) P-C4' energy: -106.325 flat angles C4'-P-C4' energy: -119.485 flat angles P-C4'-P energy: -72.720 tors. eta vs tors. theta energy: -138.189 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1795.242526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.242526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.454040 (E_RNA) where: Base-Base interactions energy: -1267.728 where: short stacking energy: -527.816 Base-Backbone interact. energy: 4.557 local terms energy: -541.283338 where: bonds (distance) C4'-P energy: -99.038 bonds (distance) P-C4' energy: -96.098 flat angles C4'-P-C4' energy: -112.320 flat angles P-C4'-P energy: -84.366 tors. eta vs tors. theta energy: -149.461 Dist. restrs. and SS energy: 9.212 (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: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1657.487749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.487749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.533737 (E_RNA) where: Base-Base interactions energy: -1139.937 where: short stacking energy: -477.755 Base-Backbone interact. energy: 2.202 local terms energy: -533.798817 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -118.315 flat angles C4'-P-C4' energy: -108.028 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -138.933 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2402.298876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.298876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.826407 (E_RNA) where: Base-Base interactions energy: -1672.175 where: short stacking energy: -730.153 Base-Backbone interact. energy: -1.475 local terms energy: -737.176748 where: bonds (distance) C4'-P energy: -129.221 bonds (distance) P-C4' energy: -130.493 flat angles C4'-P-C4' energy: -152.138 flat angles P-C4'-P energy: -104.870 tors. eta vs tors. theta energy: -220.455 Dist. restrs. and SS energy: 8.528 (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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2306.033038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.033038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.013446 (E_RNA) where: Base-Base interactions energy: -1598.151 where: short stacking energy: -712.114 Base-Backbone interact. energy: 4.143 local terms energy: -720.005721 where: bonds (distance) C4'-P energy: -130.788 bonds (distance) P-C4' energy: -126.559 flat angles C4'-P-C4' energy: -147.812 flat angles P-C4'-P energy: -101.989 tors. eta vs tors. theta energy: -212.857 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2205.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.079877 (E_RNA) where: Base-Base interactions energy: -1537.456 where: short stacking energy: -676.953 Base-Backbone interact. energy: 3.019 local terms energy: -683.642000 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -120.488 flat angles C4'-P-C4' energy: -138.004 flat angles P-C4'-P energy: -101.489 tors. eta vs tors. theta energy: -200.237 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: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2196.086272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.086272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.347055 (E_RNA) where: Base-Base interactions energy: -1541.980 where: short stacking energy: -659.099 Base-Backbone interact. energy: 0.219 local terms energy: -660.586340 where: bonds (distance) C4'-P energy: -122.898 bonds (distance) P-C4' energy: -117.041 flat angles C4'-P-C4' energy: -135.948 flat angles P-C4'-P energy: -73.721 tors. eta vs tors. theta energy: -210.978 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2122.382524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.382524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.955736 (E_RNA) where: Base-Base interactions energy: -1457.833 where: short stacking energy: -629.062 Base-Backbone interact. energy: -1.988 local terms energy: -668.134347 where: bonds (distance) C4'-P energy: -113.857 bonds (distance) P-C4' energy: -120.276 flat angles C4'-P-C4' energy: -138.998 flat angles P-C4'-P energy: -96.030 tors. eta vs tors. theta energy: -198.973 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2001.457605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.457605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.781291 (E_RNA) where: Base-Base interactions energy: -1388.209 where: short stacking energy: -597.502 Base-Backbone interact. energy: -2.451 local terms energy: -618.121751 where: bonds (distance) C4'-P energy: -95.681 bonds (distance) P-C4' energy: -124.958 flat angles C4'-P-C4' energy: -134.244 flat angles P-C4'-P energy: -87.297 tors. eta vs tors. theta energy: -175.943 Dist. restrs. and SS energy: 7.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -1980.291470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.291470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.711224 (E_RNA) where: Base-Base interactions energy: -1381.793 where: short stacking energy: -582.699 Base-Backbone interact. energy: -4.215 local terms energy: -603.702670 where: bonds (distance) C4'-P energy: -118.601 bonds (distance) P-C4' energy: -121.112 flat angles C4'-P-C4' energy: -121.966 flat angles P-C4'-P energy: -74.920 tors. eta vs tors. theta energy: -167.104 Dist. restrs. and SS energy: 9.420 (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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -1764.497292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.497292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.471964 (E_RNA) where: Base-Base interactions energy: -1244.638 where: short stacking energy: -524.795 Base-Backbone interact. energy: -0.798 local terms energy: -530.035726 where: bonds (distance) C4'-P energy: -100.158 bonds (distance) P-C4' energy: -96.908 flat angles C4'-P-C4' energy: -117.368 flat angles P-C4'-P energy: -67.578 tors. eta vs tors. theta energy: -148.024 Dist. restrs. and SS energy: 10.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1724.153936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.153936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.403722 (E_RNA) where: Base-Base interactions energy: -1208.814 where: short stacking energy: -504.931 Base-Backbone interact. energy: 0.667 local terms energy: -539.256307 where: bonds (distance) C4'-P energy: -108.749 bonds (distance) P-C4' energy: -111.606 flat angles C4'-P-C4' energy: -127.310 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -142.214 Dist. restrs. and SS energy: 23.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1682.756389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.756389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.586202 (E_RNA) where: Base-Base interactions energy: -1189.673 where: short stacking energy: -509.833 Base-Backbone interact. energy: -3.432 local terms energy: -505.481657 where: bonds (distance) C4'-P energy: -80.899 bonds (distance) P-C4' energy: -101.494 flat angles C4'-P-C4' energy: -106.988 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -144.282 Dist. restrs. and SS energy: 15.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2377.408524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.408524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.567463 (E_RNA) where: Base-Base interactions energy: -1663.978 where: short stacking energy: -718.303 Base-Backbone interact. energy: -2.501 local terms energy: -717.088423 where: bonds (distance) C4'-P energy: -134.335 bonds (distance) P-C4' energy: -111.791 flat angles C4'-P-C4' energy: -150.598 flat angles P-C4'-P energy: -96.678 tors. eta vs tors. theta energy: -223.687 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2273.260466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.260466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.108260 (E_RNA) where: Base-Base interactions energy: -1585.448 where: short stacking energy: -687.399 Base-Backbone interact. energy: -2.196 local terms energy: -691.463593 where: bonds (distance) C4'-P energy: -121.699 bonds (distance) P-C4' energy: -123.490 flat angles C4'-P-C4' energy: -152.262 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -204.983 Dist. restrs. and SS energy: 5.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -2230.867265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.867265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.051661 (E_RNA) where: Base-Base interactions energy: -1534.859 where: short stacking energy: -683.557 Base-Backbone interact. energy: -1.234 local terms energy: -706.958617 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -122.238 flat angles C4'-P-C4' energy: -145.862 flat angles P-C4'-P energy: -94.009 tors. eta vs tors. theta energy: -215.089 Dist. restrs. and SS energy: 12.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2212.027045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.027045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.392398 (E_RNA) where: Base-Base interactions energy: -1533.695 where: short stacking energy: -691.411 Base-Backbone interact. energy: -1.113 local terms energy: -682.583740 where: bonds (distance) C4'-P energy: -114.468 bonds (distance) P-C4' energy: -126.830 flat angles C4'-P-C4' energy: -145.069 flat angles P-C4'-P energy: -85.063 tors. eta vs tors. theta energy: -211.154 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: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2108.250725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.250725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.658898 (E_RNA) where: Base-Base interactions energy: -1458.809 where: short stacking energy: -589.724 Base-Backbone interact. energy: 5.072 local terms energy: -659.922564 where: bonds (distance) C4'-P energy: -111.253 bonds (distance) P-C4' energy: -122.082 flat angles C4'-P-C4' energy: -135.155 flat angles P-C4'-P energy: -101.344 tors. eta vs tors. theta energy: -190.088 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2031.238019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.238019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.776185 (E_RNA) where: Base-Base interactions energy: -1444.657 where: short stacking energy: -616.770 Base-Backbone interact. energy: 1.477 local terms energy: -597.596371 where: bonds (distance) C4'-P energy: -109.658 bonds (distance) P-C4' energy: -97.587 flat angles C4'-P-C4' energy: -126.152 flat angles P-C4'-P energy: -76.760 tors. eta vs tors. theta energy: -187.440 Dist. restrs. and SS energy: 9.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1968.452912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.433242 (E_RNA) where: Base-Base interactions energy: -1371.394 where: short stacking energy: -586.909 Base-Backbone interact. energy: -0.145 local terms energy: -604.894124 where: bonds (distance) C4'-P energy: -110.317 bonds (distance) P-C4' energy: -122.834 flat angles C4'-P-C4' energy: -121.086 flat angles P-C4'-P energy: -80.210 tors. eta vs tors. theta energy: -170.448 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -1835.992042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.992042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.986068 (E_RNA) where: Base-Base interactions energy: -1294.106 where: short stacking energy: -538.783 Base-Backbone interact. energy: 0.989 local terms energy: -555.869074 where: bonds (distance) C4'-P energy: -97.141 bonds (distance) P-C4' energy: -113.133 flat angles C4'-P-C4' energy: -116.330 flat angles P-C4'-P energy: -70.600 tors. eta vs tors. theta energy: -158.665 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1751.349120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.349120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.801763 (E_RNA) where: Base-Base interactions energy: -1226.586 where: short stacking energy: -510.439 Base-Backbone interact. energy: -3.688 local terms energy: -536.527405 where: bonds (distance) C4'-P energy: -109.130 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -113.065 flat angles P-C4'-P energy: -70.516 tors. eta vs tors. theta energy: -150.696 Dist. restrs. and SS energy: 15.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1682.193552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.193552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.340787 (E_RNA) where: Base-Base interactions energy: -1181.672 where: short stacking energy: -514.104 Base-Backbone interact. energy: -0.809 local terms energy: -524.859860 where: bonds (distance) C4'-P energy: -93.170 bonds (distance) P-C4' energy: -100.629 flat angles C4'-P-C4' energy: -112.862 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -154.339 Dist. restrs. and SS energy: 25.147 (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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2390.341192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.341192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.845141 (E_RNA) where: Base-Base interactions energy: -1668.677 where: short stacking energy: -730.888 Base-Backbone interact. energy: -1.473 local terms energy: -728.695061 where: bonds (distance) C4'-P energy: -126.323 bonds (distance) P-C4' energy: -114.625 flat angles C4'-P-C4' energy: -155.079 flat angles P-C4'-P energy: -109.800 tors. eta vs tors. theta energy: -222.867 Dist. restrs. and SS energy: 8.504 (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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2285.876353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.876353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.446087 (E_RNA) where: Base-Base interactions energy: -1588.929 where: short stacking energy: -705.757 Base-Backbone interact. energy: -1.457 local terms energy: -702.060065 where: bonds (distance) C4'-P energy: -122.332 bonds (distance) P-C4' energy: -120.769 flat angles C4'-P-C4' energy: -147.337 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -205.229 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2243.553360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.553360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.660110 (E_RNA) where: Base-Base interactions energy: -1545.713 where: short stacking energy: -670.266 Base-Backbone interact. energy: -2.193 local terms energy: -700.753337 where: bonds (distance) C4'-P energy: -120.231 bonds (distance) P-C4' energy: -130.362 flat angles C4'-P-C4' energy: -143.160 flat angles P-C4'-P energy: -104.224 tors. eta vs tors. theta energy: -202.777 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2166.671441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.671441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.392740 (E_RNA) where: Base-Base interactions energy: -1515.419 where: short stacking energy: -666.094 Base-Backbone interact. energy: -0.662 local terms energy: -656.312071 where: bonds (distance) C4'-P energy: -95.945 bonds (distance) P-C4' energy: -127.606 flat angles C4'-P-C4' energy: -143.699 flat angles P-C4'-P energy: -94.464 tors. eta vs tors. theta energy: -194.598 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2078.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.913650 (E_RNA) where: Base-Base interactions energy: -1430.753 where: short stacking energy: -633.757 Base-Backbone interact. energy: -2.120 local terms energy: -651.040826 where: bonds (distance) C4'-P energy: -105.987 bonds (distance) P-C4' energy: -114.445 flat angles C4'-P-C4' energy: -144.323 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -197.814 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2000.945692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.945692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.330012 (E_RNA) where: Base-Base interactions energy: -1391.183 where: short stacking energy: -572.307 Base-Backbone interact. energy: -3.269 local terms energy: -612.878070 where: bonds (distance) C4'-P energy: -98.818 bonds (distance) P-C4' energy: -123.295 flat angles C4'-P-C4' energy: -133.574 flat angles P-C4'-P energy: -83.873 tors. eta vs tors. theta energy: -173.317 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1918.810450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.810450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.966644 (E_RNA) where: Base-Base interactions energy: -1348.539 where: short stacking energy: -591.027 Base-Backbone interact. energy: -1.188 local terms energy: -577.239973 where: bonds (distance) C4'-P energy: -82.927 bonds (distance) P-C4' energy: -126.971 flat angles C4'-P-C4' energy: -106.056 flat angles P-C4'-P energy: -93.076 tors. eta vs tors. theta energy: -168.210 Dist. restrs. and SS energy: 8.156 (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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -1804.693365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.693365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.802448 (E_RNA) where: Base-Base interactions energy: -1281.579 where: short stacking energy: -529.760 Base-Backbone interact. energy: 0.517 local terms energy: -537.740445 where: bonds (distance) C4'-P energy: -91.197 bonds (distance) P-C4' energy: -106.201 flat angles C4'-P-C4' energy: -120.259 flat angles P-C4'-P energy: -68.848 tors. eta vs tors. theta energy: -151.235 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: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1718.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.794704 (E_RNA) where: Base-Base interactions energy: -1211.404 where: short stacking energy: -484.753 Base-Backbone interact. energy: 8.876 local terms energy: -525.267015 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -108.514 flat angles C4'-P-C4' energy: -121.176 flat angles P-C4'-P energy: -57.613 tors. eta vs tors. theta energy: -127.410 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1662.173967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.173967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.348380 (E_RNA) where: Base-Base interactions energy: -1163.916 where: short stacking energy: -489.894 Base-Backbone interact. energy: -0.059 local terms energy: -512.373513 where: bonds (distance) C4'-P energy: -98.150 bonds (distance) P-C4' energy: -113.158 flat angles C4'-P-C4' energy: -106.664 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -135.171 Dist. restrs. and SS energy: 14.174 (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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2374.515529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.515529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.489254 (E_RNA) where: Base-Base interactions energy: -1634.691 where: short stacking energy: -722.104 Base-Backbone interact. energy: -1.324 local terms energy: -744.474779 where: bonds (distance) C4'-P energy: -135.022 bonds (distance) P-C4' energy: -146.829 flat angles C4'-P-C4' energy: -142.298 flat angles P-C4'-P energy: -104.054 tors. eta vs tors. theta energy: -216.272 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2301.341814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.341814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.036413 (E_RNA) where: Base-Base interactions energy: -1589.273 where: short stacking energy: -678.057 Base-Backbone interact. energy: -0.403 local terms energy: -717.360005 where: bonds (distance) C4'-P energy: -122.626 bonds (distance) P-C4' energy: -133.455 flat angles C4'-P-C4' energy: -151.259 flat angles P-C4'-P energy: -100.530 tors. eta vs tors. theta energy: -209.490 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -2241.015053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.015053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.295589 (E_RNA) where: Base-Base interactions energy: -1584.498 where: short stacking energy: -704.669 Base-Backbone interact. energy: -0.739 local terms energy: -660.058542 where: bonds (distance) C4'-P energy: -111.417 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -138.252 flat angles P-C4'-P energy: -86.506 tors. eta vs tors. theta energy: -209.223 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: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2185.659086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.659086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.744769 (E_RNA) where: Base-Base interactions energy: -1508.083 where: short stacking energy: -650.306 Base-Backbone interact. energy: -3.060 local terms energy: -678.601886 where: bonds (distance) C4'-P energy: -116.455 bonds (distance) P-C4' energy: -125.405 flat angles C4'-P-C4' energy: -135.594 flat angles P-C4'-P energy: -99.335 tors. eta vs tors. theta energy: -201.813 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2093.530024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.530024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.109289 (E_RNA) where: Base-Base interactions energy: -1482.527 where: short stacking energy: -649.167 Base-Backbone interact. energy: -1.559 local terms energy: -620.022644 where: bonds (distance) C4'-P energy: -93.063 bonds (distance) P-C4' energy: -122.860 flat angles C4'-P-C4' energy: -125.523 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -194.562 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2007.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.689951 (E_RNA) where: Base-Base interactions energy: -1401.093 where: short stacking energy: -591.023 Base-Backbone interact. energy: 0.279 local terms energy: -623.875662 where: bonds (distance) C4'-P energy: -114.674 bonds (distance) P-C4' energy: -116.629 flat angles C4'-P-C4' energy: -140.159 flat angles P-C4'-P energy: -79.646 tors. eta vs tors. theta energy: -172.768 Dist. restrs. and SS energy: 16.744 (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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1936.424320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.424320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.285099 (E_RNA) where: Base-Base interactions energy: -1359.701 where: short stacking energy: -586.114 Base-Backbone interact. energy: -2.065 local terms energy: -585.520049 where: bonds (distance) C4'-P energy: -118.027 bonds (distance) P-C4' energy: -104.974 flat angles C4'-P-C4' energy: -120.305 flat angles P-C4'-P energy: -67.718 tors. eta vs tors. theta energy: -174.496 Dist. restrs. and SS energy: 10.861 (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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -1855.882964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.882964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.274563 (E_RNA) where: Base-Base interactions energy: -1298.806 where: short stacking energy: -549.880 Base-Backbone interact. energy: -2.399 local terms energy: -574.070049 where: bonds (distance) C4'-P energy: -86.648 bonds (distance) P-C4' energy: -105.598 flat angles C4'-P-C4' energy: -131.414 flat angles P-C4'-P energy: -81.085 tors. eta vs tors. theta energy: -169.326 Dist. restrs. and SS energy: 19.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1775.383102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.383102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.814879 (E_RNA) where: Base-Base interactions energy: -1203.088 where: short stacking energy: -505.848 Base-Backbone interact. energy: 1.504 local terms energy: -585.231080 where: bonds (distance) C4'-P energy: -110.355 bonds (distance) P-C4' energy: -110.516 flat angles C4'-P-C4' energy: -135.697 flat angles P-C4'-P energy: -73.754 tors. eta vs tors. theta energy: -154.909 Dist. restrs. and SS energy: 11.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1681.711964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.711964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.146258 (E_RNA) where: Base-Base interactions energy: -1178.026 where: short stacking energy: -487.996 Base-Backbone interact. energy: -3.431 local terms energy: -512.689479 where: bonds (distance) C4'-P energy: -104.221 bonds (distance) P-C4' energy: -89.387 flat angles C4'-P-C4' energy: -114.559 flat angles P-C4'-P energy: -55.913 tors. eta vs tors. theta energy: -148.610 Dist. restrs. and SS energy: 12.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2398.850544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.850544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.897844 (E_RNA) where: Base-Base interactions energy: -1675.730 where: short stacking energy: -719.909 Base-Backbone interact. energy: -3.161 local terms energy: -729.007256 where: bonds (distance) C4'-P energy: -126.006 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -162.032 flat angles P-C4'-P energy: -99.619 tors. eta vs tors. theta energy: -217.689 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2273.045322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.045322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.397927 (E_RNA) where: Base-Base interactions energy: -1573.130 where: short stacking energy: -663.825 Base-Backbone interact. energy: 1.925 local terms energy: -707.193060 where: bonds (distance) C4'-P energy: -128.225 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -150.841 flat angles P-C4'-P energy: -93.749 tors. eta vs tors. theta energy: -212.252 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: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2254.234423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.234423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.879827 (E_RNA) where: Base-Base interactions energy: -1572.763 where: short stacking energy: -705.541 Base-Backbone interact. energy: -1.152 local terms energy: -684.964827 where: bonds (distance) C4'-P energy: -96.037 bonds (distance) P-C4' energy: -127.271 flat angles C4'-P-C4' energy: -153.597 flat angles P-C4'-P energy: -95.896 tors. eta vs tors. theta energy: -212.164 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2164.967382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.967382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.463952 (E_RNA) where: Base-Base interactions energy: -1483.700 where: short stacking energy: -642.171 Base-Backbone interact. energy: -2.984 local terms energy: -683.779693 where: bonds (distance) C4'-P energy: -109.941 bonds (distance) P-C4' energy: -131.520 flat angles C4'-P-C4' energy: -150.606 flat angles P-C4'-P energy: -98.608 tors. eta vs tors. theta energy: -193.105 Dist. restrs. and SS energy: 5.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2006.746471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.746471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.485261 (E_RNA) where: Base-Base interactions energy: -1386.557 where: short stacking energy: -567.556 Base-Backbone interact. energy: -2.798 local terms energy: -624.130579 where: bonds (distance) C4'-P energy: -122.361 bonds (distance) P-C4' energy: -119.127 flat angles C4'-P-C4' energy: -126.182 flat angles P-C4'-P energy: -89.272 tors. eta vs tors. theta energy: -167.188 Dist. restrs. and SS energy: 6.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2018.047971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.047971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.923995 (E_RNA) where: Base-Base interactions energy: -1416.258 where: short stacking energy: -595.845 Base-Backbone interact. energy: -2.101 local terms energy: -614.564997 where: bonds (distance) C4'-P energy: -108.820 bonds (distance) P-C4' energy: -121.943 flat angles C4'-P-C4' energy: -122.701 flat angles P-C4'-P energy: -86.376 tors. eta vs tors. theta energy: -174.724 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -1906.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.989430 (E_RNA) where: Base-Base interactions energy: -1329.899 where: short stacking energy: -551.992 Base-Backbone interact. energy: 4.151 local terms energy: -589.241432 where: bonds (distance) C4'-P energy: -117.341 bonds (distance) P-C4' energy: -99.331 flat angles C4'-P-C4' energy: -126.262 flat angles P-C4'-P energy: -84.304 tors. eta vs tors. theta energy: -162.004 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -1800.066330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.066330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.293745 (E_RNA) where: Base-Base interactions energy: -1276.181 where: short stacking energy: -536.675 Base-Backbone interact. energy: 0.176 local terms energy: -543.289122 where: bonds (distance) C4'-P energy: -102.738 bonds (distance) P-C4' energy: -95.960 flat angles C4'-P-C4' energy: -123.043 flat angles P-C4'-P energy: -67.053 tors. eta vs tors. theta energy: -154.496 Dist. restrs. and SS energy: 19.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1738.916095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.916095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.772493 (E_RNA) where: Base-Base interactions energy: -1241.184 where: short stacking energy: -510.350 Base-Backbone interact. energy: 2.318 local terms energy: -520.905739 where: bonds (distance) C4'-P energy: -85.910 bonds (distance) P-C4' energy: -103.482 flat angles C4'-P-C4' energy: -113.754 flat angles P-C4'-P energy: -74.272 tors. eta vs tors. theta energy: -143.488 Dist. restrs. and SS energy: 20.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1668.460921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.460921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.644845 (E_RNA) where: Base-Base interactions energy: -1185.785 where: short stacking energy: -488.511 Base-Backbone interact. energy: -2.537 local terms energy: -495.323073 where: bonds (distance) C4'-P energy: -109.535 bonds (distance) P-C4' energy: -90.122 flat angles C4'-P-C4' energy: -100.212 flat angles P-C4'-P energy: -73.856 tors. eta vs tors. theta energy: -121.598 Dist. restrs. and SS energy: 15.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2386.356827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.356827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.267398 (E_RNA) where: Base-Base interactions energy: -1632.155 where: short stacking energy: -724.651 Base-Backbone interact. energy: -1.679 local terms energy: -761.433440 where: bonds (distance) C4'-P energy: -142.342 bonds (distance) P-C4' energy: -135.980 flat angles C4'-P-C4' energy: -156.195 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -223.257 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2294.725240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.725240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.624505 (E_RNA) where: Base-Base interactions energy: -1590.303 where: short stacking energy: -691.093 Base-Backbone interact. energy: -4.494 local terms energy: -703.827155 where: bonds (distance) C4'-P energy: -120.400 bonds (distance) P-C4' energy: -119.245 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -115.430 tors. eta vs tors. theta energy: -203.975 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: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2236.423467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.423467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.250255 (E_RNA) where: Base-Base interactions energy: -1551.596 where: short stacking energy: -662.193 Base-Backbone interact. energy: -2.600 local terms energy: -688.054283 where: bonds (distance) C4'-P energy: -123.537 bonds (distance) P-C4' energy: -108.131 flat angles C4'-P-C4' energy: -148.265 flat angles P-C4'-P energy: -95.949 tors. eta vs tors. theta energy: -212.173 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2151.192248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.192248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.291969 (E_RNA) where: Base-Base interactions energy: -1502.256 where: short stacking energy: -665.001 Base-Backbone interact. energy: -2.661 local terms energy: -652.375150 where: bonds (distance) C4'-P energy: -116.651 bonds (distance) P-C4' energy: -113.978 flat angles C4'-P-C4' energy: -137.545 flat angles P-C4'-P energy: -91.102 tors. eta vs tors. theta energy: -193.099 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2045.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.043877 (E_RNA) where: Base-Base interactions energy: -1420.540 where: short stacking energy: -613.549 Base-Backbone interact. energy: 1.531 local terms energy: -633.034542 where: bonds (distance) C4'-P energy: -104.322 bonds (distance) P-C4' energy: -116.775 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -94.798 tors. eta vs tors. theta energy: -174.738 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2035.528495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.528495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.599416 (E_RNA) where: Base-Base interactions energy: -1427.384 where: short stacking energy: -637.903 Base-Backbone interact. energy: -1.888 local terms energy: -614.327572 where: bonds (distance) C4'-P energy: -96.351 bonds (distance) P-C4' energy: -117.768 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -82.777 tors. eta vs tors. theta energy: -186.929 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1902.775026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.775026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.156503 (E_RNA) where: Base-Base interactions energy: -1361.175 where: short stacking energy: -579.577 Base-Backbone interact. energy: 2.154 local terms energy: -557.135708 where: bonds (distance) C4'-P energy: -87.751 bonds (distance) P-C4' energy: -95.451 flat angles C4'-P-C4' energy: -125.601 flat angles P-C4'-P energy: -90.360 tors. eta vs tors. theta energy: -157.973 Dist. restrs. and SS energy: 13.381 (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: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -1806.646307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.646307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.733630 (E_RNA) where: Base-Base interactions energy: -1261.811 where: short stacking energy: -531.237 Base-Backbone interact. energy: -3.263 local terms energy: -561.659561 where: bonds (distance) C4'-P energy: -110.113 bonds (distance) P-C4' energy: -105.415 flat angles C4'-P-C4' energy: -128.375 flat angles P-C4'-P energy: -67.954 tors. eta vs tors. theta energy: -149.802 Dist. restrs. and SS energy: 20.087 (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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1702.767941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.767941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.134736 (E_RNA) where: Base-Base interactions energy: -1196.908 where: short stacking energy: -510.657 Base-Backbone interact. energy: 1.492 local terms energy: -523.719390 where: bonds (distance) C4'-P energy: -122.185 bonds (distance) P-C4' energy: -83.296 flat angles C4'-P-C4' energy: -107.268 flat angles P-C4'-P energy: -74.422 tors. eta vs tors. theta energy: -136.548 Dist. restrs. and SS energy: 16.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1743.257220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.257220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.915619 (E_RNA) where: Base-Base interactions energy: -1237.321 where: short stacking energy: -519.859 Base-Backbone interact. energy: 2.910 local terms energy: -521.505217 where: bonds (distance) C4'-P energy: -98.443 bonds (distance) P-C4' energy: -100.038 flat angles C4'-P-C4' energy: -114.687 flat angles P-C4'-P energy: -75.315 tors. eta vs tors. theta energy: -133.022 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2371.876752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.876752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.541112 (E_RNA) where: Base-Base interactions energy: -1638.302 where: short stacking energy: -711.683 Base-Backbone interact. energy: -3.395 local terms energy: -739.843658 where: bonds (distance) C4'-P energy: -125.407 bonds (distance) P-C4' energy: -139.054 flat angles C4'-P-C4' energy: -152.040 flat angles P-C4'-P energy: -106.442 tors. eta vs tors. theta energy: -216.900 Dist. restrs. and SS energy: 9.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2262.082439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.082439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.358047 (E_RNA) where: Base-Base interactions energy: -1572.981 where: short stacking energy: -661.643 Base-Backbone interact. energy: -1.079 local terms energy: -691.297923 where: bonds (distance) C4'-P energy: -115.735 bonds (distance) P-C4' energy: -136.836 flat angles C4'-P-C4' energy: -146.283 flat angles P-C4'-P energy: -93.860 tors. eta vs tors. theta energy: -198.584 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2252.368452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.368452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.341304 (E_RNA) where: Base-Base interactions energy: -1543.046 where: short stacking energy: -673.755 Base-Backbone interact. energy: -3.517 local terms energy: -710.777578 where: bonds (distance) C4'-P energy: -137.103 bonds (distance) P-C4' energy: -118.574 flat angles C4'-P-C4' energy: -148.344 flat angles P-C4'-P energy: -105.017 tors. eta vs tors. theta energy: -201.740 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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2125.079325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.079325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.274123 (E_RNA) where: Base-Base interactions energy: -1479.049 where: short stacking energy: -645.850 Base-Backbone interact. energy: -1.137 local terms energy: -652.087948 where: bonds (distance) C4'-P energy: -114.254 bonds (distance) P-C4' energy: -122.678 flat angles C4'-P-C4' energy: -139.598 flat angles P-C4'-P energy: -83.662 tors. eta vs tors. theta energy: -191.896 Dist. restrs. and SS energy: 7.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -2055.025239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.025239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.049410 (E_RNA) where: Base-Base interactions energy: -1432.940 where: short stacking energy: -624.292 Base-Backbone interact. energy: 1.627 local terms energy: -634.737029 where: bonds (distance) C4'-P energy: -115.344 bonds (distance) P-C4' energy: -120.066 flat angles C4'-P-C4' energy: -135.236 flat angles P-C4'-P energy: -86.896 tors. eta vs tors. theta energy: -177.194 Dist. restrs. and SS energy: 11.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2023.907074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.907074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.451920 (E_RNA) where: Base-Base interactions energy: -1413.948 where: short stacking energy: -621.004 Base-Backbone interact. energy: -0.609 local terms energy: -620.894905 where: bonds (distance) C4'-P energy: -112.834 bonds (distance) P-C4' energy: -116.970 flat angles C4'-P-C4' energy: -127.759 flat angles P-C4'-P energy: -74.890 tors. eta vs tors. theta energy: -188.441 Dist. restrs. and SS energy: 11.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1929.981830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.981830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.963247 (E_RNA) where: Base-Base interactions energy: -1373.438 where: short stacking energy: -580.935 Base-Backbone interact. energy: 1.109 local terms energy: -568.634300 where: bonds (distance) C4'-P energy: -82.605 bonds (distance) P-C4' energy: -118.749 flat angles C4'-P-C4' energy: -126.216 flat angles P-C4'-P energy: -74.307 tors. eta vs tors. theta energy: -166.758 Dist. restrs. and SS energy: 10.981 (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: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -1830.324014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.324014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.381860 (E_RNA) where: Base-Base interactions energy: -1261.108 where: short stacking energy: -533.285 Base-Backbone interact. energy: -2.004 local terms energy: -578.269852 where: bonds (distance) C4'-P energy: -97.275 bonds (distance) P-C4' energy: -113.213 flat angles C4'-P-C4' energy: -122.076 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -164.239 Dist. restrs. and SS energy: 11.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1812.480365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.480365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.020042 (E_RNA) where: Base-Base interactions energy: -1265.442 where: short stacking energy: -535.301 Base-Backbone interact. energy: -3.573 local terms energy: -553.005345 where: bonds (distance) C4'-P energy: -113.906 bonds (distance) P-C4' energy: -94.285 flat angles C4'-P-C4' energy: -121.732 flat angles P-C4'-P energy: -68.410 tors. eta vs tors. theta energy: -154.673 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: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1727.193753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.193753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.496513 (E_RNA) where: Base-Base interactions energy: -1186.712 where: short stacking energy: -515.854 Base-Backbone interact. energy: 4.277 local terms energy: -554.061077 where: bonds (distance) C4'-P energy: -100.384 bonds (distance) P-C4' energy: -101.929 flat angles C4'-P-C4' energy: -119.558 flat angles P-C4'-P energy: -82.151 tors. eta vs tors. theta energy: -150.039 Dist. restrs. and SS energy: 9.303 (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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2353.195740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.195740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.212221 (E_RNA) where: Base-Base interactions energy: -1638.534 where: short stacking energy: -716.088 Base-Backbone interact. energy: -0.214 local terms energy: -730.464005 where: bonds (distance) C4'-P energy: -132.843 bonds (distance) P-C4' energy: -125.318 flat angles C4'-P-C4' energy: -145.907 flat angles P-C4'-P energy: -110.865 tors. eta vs tors. theta energy: -215.531 Dist. restrs. and SS energy: 16.016 (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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2280.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.357690 (E_RNA) where: Base-Base interactions energy: -1584.161 where: short stacking energy: -696.121 Base-Backbone interact. energy: -0.558 local terms energy: -701.638040 where: bonds (distance) C4'-P energy: -123.972 bonds (distance) P-C4' energy: -141.446 flat angles C4'-P-C4' energy: -144.442 flat angles P-C4'-P energy: -87.853 tors. eta vs tors. theta energy: -203.924 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2195.202645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.202645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.761862 (E_RNA) where: Base-Base interactions energy: -1545.018 where: short stacking energy: -673.283 Base-Backbone interact. energy: -0.036 local terms energy: -655.707015 where: bonds (distance) C4'-P energy: -120.900 bonds (distance) P-C4' energy: -109.743 flat angles C4'-P-C4' energy: -139.517 flat angles P-C4'-P energy: -86.382 tors. eta vs tors. theta energy: -199.165 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: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2151.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.587270 (E_RNA) where: Base-Base interactions energy: -1483.818 where: short stacking energy: -647.739 Base-Backbone interact. energy: -3.265 local terms energy: -668.504555 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -128.327 flat angles C4'-P-C4' energy: -135.309 flat angles P-C4'-P energy: -105.736 tors. eta vs tors. theta energy: -184.792 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2047.481637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.481637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.565048 (E_RNA) where: Base-Base interactions energy: -1432.091 where: short stacking energy: -603.041 Base-Backbone interact. energy: -2.658 local terms energy: -620.816069 where: bonds (distance) C4'-P energy: -110.501 bonds (distance) P-C4' energy: -109.805 flat angles C4'-P-C4' energy: -137.078 flat angles P-C4'-P energy: -95.358 tors. eta vs tors. theta energy: -168.073 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: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2079.057631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.057631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.357823 (E_RNA) where: Base-Base interactions energy: -1453.182 where: short stacking energy: -649.611 Base-Backbone interact. energy: 2.782 local terms energy: -638.957964 where: bonds (distance) C4'-P energy: -109.759 bonds (distance) P-C4' energy: -114.783 flat angles C4'-P-C4' energy: -135.485 flat angles P-C4'-P energy: -91.245 tors. eta vs tors. theta energy: -187.687 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1902.095763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.095763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.363065 (E_RNA) where: Base-Base interactions energy: -1327.517 where: short stacking energy: -558.357 Base-Backbone interact. energy: -2.939 local terms energy: -585.906930 where: bonds (distance) C4'-P energy: -96.171 bonds (distance) P-C4' energy: -107.547 flat angles C4'-P-C4' energy: -123.989 flat angles P-C4'-P energy: -81.085 tors. eta vs tors. theta energy: -177.116 Dist. restrs. and SS energy: 14.267 (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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1815.353571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.353571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.662979 (E_RNA) where: Base-Base interactions energy: -1267.643 where: short stacking energy: -520.704 Base-Backbone interact. energy: 2.449 local terms energy: -564.468586 where: bonds (distance) C4'-P energy: -96.168 bonds (distance) P-C4' energy: -117.017 flat angles C4'-P-C4' energy: -126.029 flat angles P-C4'-P energy: -71.249 tors. eta vs tors. theta energy: -154.006 Dist. restrs. and SS energy: 14.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1743.087931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.087931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.848061 (E_RNA) where: Base-Base interactions energy: -1246.840 where: short stacking energy: -506.794 Base-Backbone interact. energy: 15.556 local terms energy: -522.564167 where: bonds (distance) C4'-P energy: -79.710 bonds (distance) P-C4' energy: -92.393 flat angles C4'-P-C4' energy: -114.941 flat angles P-C4'-P energy: -79.501 tors. eta vs tors. theta energy: -156.019 Dist. restrs. and SS energy: 10.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1693.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.302076 (E_RNA) where: Base-Base interactions energy: -1218.333 where: short stacking energy: -496.092 Base-Backbone interact. energy: 9.597 local terms energy: -498.566947 where: bonds (distance) C4'-P energy: -91.435 bonds (distance) P-C4' energy: -108.591 flat angles C4'-P-C4' energy: -113.696 flat angles P-C4'-P energy: -59.656 tors. eta vs tors. theta energy: -125.189 Dist. restrs. and SS energy: 13.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2347.241947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.241947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.463460 (E_RNA) where: Base-Base interactions energy: -1633.662 where: short stacking energy: -701.729 Base-Backbone interact. energy: -1.983 local terms energy: -721.819212 where: bonds (distance) C4'-P energy: -126.837 bonds (distance) P-C4' energy: -124.390 flat angles C4'-P-C4' energy: -150.411 flat angles P-C4'-P energy: -105.120 tors. eta vs tors. theta energy: -215.060 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -2288.769986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.769986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.630269 (E_RNA) where: Base-Base interactions energy: -1578.253 where: short stacking energy: -701.728 Base-Backbone interact. energy: -2.153 local terms energy: -710.224133 where: bonds (distance) C4'-P energy: -120.811 bonds (distance) P-C4' energy: -136.302 flat angles C4'-P-C4' energy: -140.222 flat angles P-C4'-P energy: -102.312 tors. eta vs tors. theta energy: -210.577 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2250.610523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.610523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.828168 (E_RNA) where: Base-Base interactions energy: -1557.592 where: short stacking energy: -687.320 Base-Backbone interact. energy: 1.532 local terms energy: -701.767668 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -129.289 flat angles C4'-P-C4' energy: -151.300 flat angles P-C4'-P energy: -83.867 tors. eta vs tors. theta energy: -209.933 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: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2180.905334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.905334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.597210 (E_RNA) where: Base-Base interactions energy: -1516.842 where: short stacking energy: -670.557 Base-Backbone interact. energy: -0.986 local terms energy: -667.769768 where: bonds (distance) C4'-P energy: -114.595 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -148.955 flat angles P-C4'-P energy: -104.552 tors. eta vs tors. theta energy: -204.622 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2085.036053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.036053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.455276 (E_RNA) where: Base-Base interactions energy: -1439.159 where: short stacking energy: -614.768 Base-Backbone interact. energy: -3.453 local terms energy: -649.843727 where: bonds (distance) C4'-P energy: -118.429 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -127.324 flat angles P-C4'-P energy: -89.718 tors. eta vs tors. theta energy: -189.496 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: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2013.226821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.226821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.253975 (E_RNA) where: Base-Base interactions energy: -1388.412 where: short stacking energy: -591.515 Base-Backbone interact. energy: -3.278 local terms energy: -628.563930 where: bonds (distance) C4'-P energy: -116.400 bonds (distance) P-C4' energy: -121.504 flat angles C4'-P-C4' energy: -130.016 flat angles P-C4'-P energy: -87.890 tors. eta vs tors. theta energy: -172.753 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -1911.582632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.582632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.554794 (E_RNA) where: Base-Base interactions energy: -1339.537 where: short stacking energy: -574.001 Base-Backbone interact. energy: -3.124 local terms energy: -580.893651 where: bonds (distance) C4'-P energy: -113.669 bonds (distance) P-C4' energy: -117.346 flat angles C4'-P-C4' energy: -113.091 flat angles P-C4'-P energy: -81.704 tors. eta vs tors. theta energy: -155.084 Dist. restrs. and SS energy: 11.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -1835.013442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.013442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.238257 (E_RNA) where: Base-Base interactions energy: -1274.049 where: short stacking energy: -533.691 Base-Backbone interact. energy: 3.958 local terms energy: -577.146734 where: bonds (distance) C4'-P energy: -109.866 bonds (distance) P-C4' energy: -104.284 flat angles C4'-P-C4' energy: -133.622 flat angles P-C4'-P energy: -71.141 tors. eta vs tors. theta energy: -158.235 Dist. restrs. and SS energy: 12.225 (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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1756.502559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.502559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.398489 (E_RNA) where: Base-Base interactions energy: -1234.627 where: short stacking energy: -515.226 Base-Backbone interact. energy: 2.729 local terms energy: -536.500077 where: bonds (distance) C4'-P energy: -93.372 bonds (distance) P-C4' energy: -93.284 flat angles C4'-P-C4' energy: -122.273 flat angles P-C4'-P energy: -86.357 tors. eta vs tors. theta energy: -141.214 Dist. restrs. and SS energy: 11.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1672.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.393061 (E_RNA) where: Base-Base interactions energy: -1191.483 where: short stacking energy: -510.487 Base-Backbone interact. energy: -0.527 local terms energy: -490.383409 where: bonds (distance) C4'-P energy: -90.937 bonds (distance) P-C4' energy: -89.914 flat angles C4'-P-C4' energy: -99.906 flat angles P-C4'-P energy: -65.099 tors. eta vs tors. theta energy: -144.526 Dist. restrs. and SS energy: 10.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2356.833322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.833322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.687698 (E_RNA) where: Base-Base interactions energy: -1652.871 where: short stacking energy: -720.061 Base-Backbone interact. energy: -2.280 local terms energy: -714.537158 where: bonds (distance) C4'-P energy: -122.740 bonds (distance) P-C4' energy: -125.988 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -94.615 tors. eta vs tors. theta energy: -218.559 Dist. restrs. and SS energy: 12.854 (S_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: 477 Temperature: 0.950000 Total energy: -2307.605554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.605554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.868927 (E_RNA) where: Base-Base interactions energy: -1601.472 where: short stacking energy: -726.447 Base-Backbone interact. energy: -1.701 local terms energy: -710.695404 where: bonds (distance) C4'-P energy: -124.253 bonds (distance) P-C4' energy: -133.324 flat angles C4'-P-C4' energy: -151.168 flat angles P-C4'-P energy: -87.394 tors. eta vs tors. theta energy: -214.556 Dist. restrs. and SS energy: 6.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2226.458947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.458947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.564684 (E_RNA) where: Base-Base interactions energy: -1543.522 where: short stacking energy: -666.968 Base-Backbone interact. energy: -0.816 local terms energy: -686.226744 where: bonds (distance) C4'-P energy: -120.184 bonds (distance) P-C4' energy: -121.405 flat angles C4'-P-C4' energy: -146.263 flat angles P-C4'-P energy: -91.657 tors. eta vs tors. theta energy: -206.718 Dist. restrs. and SS energy: 4.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2174.073602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.073602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.495486 (E_RNA) where: Base-Base interactions energy: -1503.599 where: short stacking energy: -664.831 Base-Backbone interact. energy: 5.800 local terms energy: -683.696883 where: bonds (distance) C4'-P energy: -112.393 bonds (distance) P-C4' energy: -121.830 flat angles C4'-P-C4' energy: -136.999 flat angles P-C4'-P energy: -114.093 tors. eta vs tors. theta energy: -198.382 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2067.087983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.087983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.071240 (E_RNA) where: Base-Base interactions energy: -1467.739 where: short stacking energy: -623.233 Base-Backbone interact. energy: 4.067 local terms energy: -609.399073 where: bonds (distance) C4'-P energy: -96.995 bonds (distance) P-C4' energy: -106.906 flat angles C4'-P-C4' energy: -136.563 flat angles P-C4'-P energy: -75.562 tors. eta vs tors. theta energy: -193.373 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: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1969.107514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.107514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.462972 (E_RNA) where: Base-Base interactions energy: -1387.076 where: short stacking energy: -567.248 Base-Backbone interact. energy: 0.845 local terms energy: -592.231855 where: bonds (distance) C4'-P energy: -99.065 bonds (distance) P-C4' energy: -108.546 flat angles C4'-P-C4' energy: -119.371 flat angles P-C4'-P energy: -92.014 tors. eta vs tors. theta energy: -173.236 Dist. restrs. and SS energy: 9.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1929.820939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.820939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.262684 (E_RNA) where: Base-Base interactions energy: -1368.399 where: short stacking energy: -586.077 Base-Backbone interact. energy: -1.417 local terms energy: -571.446880 where: bonds (distance) C4'-P energy: -108.563 bonds (distance) P-C4' energy: -96.297 flat angles C4'-P-C4' energy: -126.135 flat angles P-C4'-P energy: -79.559 tors. eta vs tors. theta energy: -160.893 Dist. restrs. and SS energy: 11.442 (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: 477 Temperature: 1.250000 Total energy: -1814.545650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.545650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.544182 (E_RNA) where: Base-Base interactions energy: -1282.117 where: short stacking energy: -539.801 Base-Backbone interact. energy: -0.039 local terms energy: -545.388645 where: bonds (distance) C4'-P energy: -100.301 bonds (distance) P-C4' energy: -114.989 flat angles C4'-P-C4' energy: -117.329 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -155.543 Dist. restrs. and SS energy: 12.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1768.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.092489 (E_RNA) where: Base-Base interactions energy: -1239.185 where: short stacking energy: -530.239 Base-Backbone interact. energy: -3.799 local terms energy: -538.108083 where: bonds (distance) C4'-P energy: -87.401 bonds (distance) P-C4' energy: -108.369 flat angles C4'-P-C4' energy: -124.680 flat angles P-C4'-P energy: -70.639 tors. eta vs tors. theta energy: -147.019 Dist. restrs. and SS energy: 13.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1723.659052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.659052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.562193 (E_RNA) where: Base-Base interactions energy: -1203.961 where: short stacking energy: -505.839 Base-Backbone interact. energy: -0.431 local terms energy: -533.169992 where: bonds (distance) C4'-P energy: -98.748 bonds (distance) P-C4' energy: -111.455 flat angles C4'-P-C4' energy: -111.989 flat angles P-C4'-P energy: -71.096 tors. eta vs tors. theta energy: -139.882 Dist. restrs. and SS energy: 13.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2364.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.477088 (E_RNA) where: Base-Base interactions energy: -1631.237 where: short stacking energy: -719.765 Base-Backbone interact. energy: 1.356 local terms energy: -743.595303 where: bonds (distance) C4'-P energy: -123.986 bonds (distance) P-C4' energy: -138.613 flat angles C4'-P-C4' energy: -150.061 flat angles P-C4'-P energy: -112.103 tors. eta vs tors. theta energy: -218.833 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2291.137444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.137444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.601259 (E_RNA) where: Base-Base interactions energy: -1604.990 where: short stacking energy: -684.462 Base-Backbone interact. energy: -1.923 local terms energy: -693.688637 where: bonds (distance) C4'-P energy: -131.330 bonds (distance) P-C4' energy: -133.106 flat angles C4'-P-C4' energy: -135.599 flat angles P-C4'-P energy: -87.453 tors. eta vs tors. theta energy: -206.201 Dist. restrs. and SS energy: 9.464 (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: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2237.708976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.708976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.110259 (E_RNA) where: Base-Base interactions energy: -1558.764 where: short stacking energy: -673.275 Base-Backbone interact. energy: -1.097 local terms energy: -683.249574 where: bonds (distance) C4'-P energy: -135.372 bonds (distance) P-C4' energy: -121.526 flat angles C4'-P-C4' energy: -134.632 flat angles P-C4'-P energy: -91.076 tors. eta vs tors. theta energy: -200.643 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2155.726380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.726380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.905585 (E_RNA) where: Base-Base interactions energy: -1494.907 where: short stacking energy: -641.866 Base-Backbone interact. energy: -2.183 local terms energy: -663.815485 where: bonds (distance) C4'-P energy: -117.699 bonds (distance) P-C4' energy: -117.868 flat angles C4'-P-C4' energy: -147.055 flat angles P-C4'-P energy: -86.001 tors. eta vs tors. theta energy: -195.192 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2066.382174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.382174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.280903 (E_RNA) where: Base-Base interactions energy: -1433.934 where: short stacking energy: -625.236 Base-Backbone interact. energy: 0.028 local terms energy: -636.374120 where: bonds (distance) C4'-P energy: -121.259 bonds (distance) P-C4' energy: -115.734 flat angles C4'-P-C4' energy: -123.861 flat angles P-C4'-P energy: -84.056 tors. eta vs tors. theta energy: -191.464 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: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1943.871934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.871934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.601818 (E_RNA) where: Base-Base interactions energy: -1358.076 where: short stacking energy: -577.933 Base-Backbone interact. energy: -2.309 local terms energy: -595.217347 where: bonds (distance) C4'-P energy: -103.817 bonds (distance) P-C4' energy: -110.051 flat angles C4'-P-C4' energy: -124.956 flat angles P-C4'-P energy: -89.758 tors. eta vs tors. theta energy: -166.636 Dist. restrs. and SS energy: 11.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1900.589398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.657524 (E_RNA) where: Base-Base interactions energy: -1328.182 where: short stacking energy: -557.628 Base-Backbone interact. energy: -3.194 local terms energy: -574.281312 where: bonds (distance) C4'-P energy: -104.381 bonds (distance) P-C4' energy: -92.690 flat angles C4'-P-C4' energy: -130.464 flat angles P-C4'-P energy: -78.817 tors. eta vs tors. theta energy: -167.929 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -1863.305526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.305526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.080738 (E_RNA) where: Base-Base interactions energy: -1291.598 where: short stacking energy: -561.516 Base-Backbone interact. energy: 0.592 local terms energy: -584.074637 where: bonds (distance) C4'-P energy: -118.771 bonds (distance) P-C4' energy: -108.799 flat angles C4'-P-C4' energy: -116.176 flat angles P-C4'-P energy: -82.767 tors. eta vs tors. theta energy: -157.562 Dist. restrs. and SS energy: 11.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1813.340746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.340746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.816186 (E_RNA) where: Base-Base interactions energy: -1248.608 where: short stacking energy: -527.071 Base-Backbone interact. energy: 1.066 local terms energy: -576.274314 where: bonds (distance) C4'-P energy: -114.293 bonds (distance) P-C4' energy: -111.700 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -81.754 tors. eta vs tors. theta energy: -149.901 Dist. restrs. and SS energy: 10.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1666.809887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.809887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.785282 (E_RNA) where: Base-Base interactions energy: -1180.501 where: short stacking energy: -472.104 Base-Backbone interact. energy: 0.046 local terms energy: -500.330610 where: bonds (distance) C4'-P energy: -86.291 bonds (distance) P-C4' energy: -88.740 flat angles C4'-P-C4' energy: -108.487 flat angles P-C4'-P energy: -77.042 tors. eta vs tors. theta energy: -139.770 Dist. restrs. and SS energy: 13.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2371.045657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.045657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.170591 (E_RNA) where: Base-Base interactions energy: -1635.180 where: short stacking energy: -726.802 Base-Backbone interact. energy: -1.536 local terms energy: -743.454915 where: bonds (distance) C4'-P energy: -138.226 bonds (distance) P-C4' energy: -133.031 flat angles C4'-P-C4' energy: -155.112 flat angles P-C4'-P energy: -96.089 tors. eta vs tors. theta energy: -220.997 Dist. restrs. and SS energy: 9.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2299.243759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.243759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.079298 (E_RNA) where: Base-Base interactions energy: -1610.726 where: short stacking energy: -712.839 Base-Backbone interact. energy: -0.702 local terms energy: -697.650878 where: bonds (distance) C4'-P energy: -126.752 bonds (distance) P-C4' energy: -125.613 flat angles C4'-P-C4' energy: -145.509 flat angles P-C4'-P energy: -90.794 tors. eta vs tors. theta energy: -208.983 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2245.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.973560 (E_RNA) where: Base-Base interactions energy: -1562.487 where: short stacking energy: -700.305 Base-Backbone interact. energy: -2.765 local terms energy: -684.721872 where: bonds (distance) C4'-P energy: -118.318 bonds (distance) P-C4' energy: -113.828 flat angles C4'-P-C4' energy: -148.907 flat angles P-C4'-P energy: -95.168 tors. eta vs tors. theta energy: -208.500 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: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2150.342552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.342552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.851595 (E_RNA) where: Base-Base interactions energy: -1475.065 where: short stacking energy: -659.715 Base-Backbone interact. energy: -1.179 local terms energy: -677.607726 where: bonds (distance) C4'-P energy: -124.611 bonds (distance) P-C4' energy: -128.988 flat angles C4'-P-C4' energy: -144.405 flat angles P-C4'-P energy: -79.209 tors. eta vs tors. theta energy: -200.395 Dist. restrs. and SS energy: 3.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2100.411167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.411167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.190105 (E_RNA) where: Base-Base interactions energy: -1456.637 where: short stacking energy: -639.431 Base-Backbone interact. energy: -2.063 local terms energy: -650.489315 where: bonds (distance) C4'-P energy: -114.968 bonds (distance) P-C4' energy: -115.466 flat angles C4'-P-C4' energy: -145.020 flat angles P-C4'-P energy: -77.252 tors. eta vs tors. theta energy: -197.783 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1972.667461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.667461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.406943 (E_RNA) where: Base-Base interactions energy: -1380.736 where: short stacking energy: -592.264 Base-Backbone interact. energy: -1.260 local terms energy: -599.411611 where: bonds (distance) C4'-P energy: -112.284 bonds (distance) P-C4' energy: -99.414 flat angles C4'-P-C4' energy: -135.981 flat angles P-C4'-P energy: -81.955 tors. eta vs tors. theta energy: -169.778 Dist. restrs. and SS energy: 8.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -1930.010577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.010577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.690357 (E_RNA) where: Base-Base interactions energy: -1365.587 where: short stacking energy: -566.382 Base-Backbone interact. energy: 0.685 local terms energy: -574.788585 where: bonds (distance) C4'-P energy: -105.735 bonds (distance) P-C4' energy: -113.622 flat angles C4'-P-C4' energy: -109.063 flat angles P-C4'-P energy: -75.569 tors. eta vs tors. theta energy: -170.799 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -1837.843615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.843615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.390198 (E_RNA) where: Base-Base interactions energy: -1282.776 where: short stacking energy: -539.062 Base-Backbone interact. energy: -1.506 local terms energy: -566.107726 where: bonds (distance) C4'-P energy: -78.419 bonds (distance) P-C4' energy: -113.630 flat angles C4'-P-C4' energy: -133.620 flat angles P-C4'-P energy: -89.045 tors. eta vs tors. theta energy: -151.394 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1848.176902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.176902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.152561 (E_RNA) where: Base-Base interactions energy: -1299.737 where: short stacking energy: -546.934 Base-Backbone interact. energy: -0.963 local terms energy: -553.452552 where: bonds (distance) C4'-P energy: -102.147 bonds (distance) P-C4' energy: -93.861 flat angles C4'-P-C4' energy: -119.093 flat angles P-C4'-P energy: -79.853 tors. eta vs tors. theta energy: -158.499 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1628.558102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.558102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.715421 (E_RNA) where: Base-Base interactions energy: -1149.568 where: short stacking energy: -457.830 Base-Backbone interact. energy: 4.947 local terms energy: -504.094683 where: bonds (distance) C4'-P energy: -106.631 bonds (distance) P-C4' energy: -95.961 flat angles C4'-P-C4' energy: -98.700 flat angles P-C4'-P energy: -81.078 tors. eta vs tors. theta energy: -121.725 Dist. restrs. and SS energy: 20.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2356.942339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.942339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.563067 (E_RNA) where: Base-Base interactions energy: -1606.309 where: short stacking energy: -714.192 Base-Backbone interact. energy: -0.248 local terms energy: -757.006699 where: bonds (distance) C4'-P energy: -143.851 bonds (distance) P-C4' energy: -137.811 flat angles C4'-P-C4' energy: -157.244 flat angles P-C4'-P energy: -104.293 tors. eta vs tors. theta energy: -213.807 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: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2329.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.689774 (E_RNA) where: Base-Base interactions energy: -1613.619 where: short stacking energy: -714.483 Base-Backbone interact. energy: 0.769 local terms energy: -723.839671 where: bonds (distance) C4'-P energy: -126.632 bonds (distance) P-C4' energy: -123.019 flat angles C4'-P-C4' energy: -148.800 flat angles P-C4'-P energy: -104.713 tors. eta vs tors. theta energy: -220.676 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2279.641310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.641310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.688367 (E_RNA) where: Base-Base interactions energy: -1580.259 where: short stacking energy: -701.033 Base-Backbone interact. energy: -1.729 local terms energy: -702.700712 where: bonds (distance) C4'-P energy: -122.744 bonds (distance) P-C4' energy: -119.542 flat angles C4'-P-C4' energy: -146.996 flat angles P-C4'-P energy: -99.208 tors. eta vs tors. theta energy: -214.211 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2164.587126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.587126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.730482 (E_RNA) where: Base-Base interactions energy: -1530.454 where: short stacking energy: -660.868 Base-Backbone interact. energy: -1.355 local terms energy: -640.921427 where: bonds (distance) C4'-P energy: -121.418 bonds (distance) P-C4' energy: -111.183 flat angles C4'-P-C4' energy: -134.631 flat angles P-C4'-P energy: -74.734 tors. eta vs tors. theta energy: -198.955 Dist. restrs. and SS energy: 8.143 (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: 480 Temperature: 1.100000 Total energy: -2076.879636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.879636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.605564 (E_RNA) where: Base-Base interactions energy: -1447.280 where: short stacking energy: -628.318 Base-Backbone interact. energy: 0.673 local terms energy: -635.999276 where: bonds (distance) C4'-P energy: -110.105 bonds (distance) P-C4' energy: -127.285 flat angles C4'-P-C4' energy: -136.595 flat angles P-C4'-P energy: -88.211 tors. eta vs tors. theta energy: -173.804 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1961.952414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.952414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.926622 (E_RNA) where: Base-Base interactions energy: -1344.335 where: short stacking energy: -574.650 Base-Backbone interact. energy: 1.588 local terms energy: -624.179909 where: bonds (distance) C4'-P energy: -114.844 bonds (distance) P-C4' energy: -127.899 flat angles C4'-P-C4' energy: -133.706 flat angles P-C4'-P energy: -81.703 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -1910.298729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.298729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.039796 (E_RNA) where: Base-Base interactions energy: -1346.025 where: short stacking energy: -549.852 Base-Backbone interact. energy: 0.306 local terms energy: -576.320981 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -98.897 flat angles C4'-P-C4' energy: -126.115 flat angles P-C4'-P energy: -72.602 tors. eta vs tors. theta energy: -165.157 Dist. restrs. and SS energy: 11.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -1836.818791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.818791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.230050 (E_RNA) where: Base-Base interactions energy: -1287.540 where: short stacking energy: -539.721 Base-Backbone interact. energy: -2.326 local terms energy: -560.364899 where: bonds (distance) C4'-P energy: -102.022 bonds (distance) P-C4' energy: -120.825 flat angles C4'-P-C4' energy: -114.477 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -157.005 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: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1814.769901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.769901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.652895 (E_RNA) where: Base-Base interactions energy: -1257.385 where: short stacking energy: -530.237 Base-Backbone interact. energy: -1.894 local terms energy: -567.373342 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -103.498 flat angles C4'-P-C4' energy: -118.491 flat angles P-C4'-P energy: -78.594 tors. eta vs tors. theta energy: -153.734 Dist. restrs. and SS energy: 11.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1722.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.401136 (E_RNA) where: Base-Base interactions energy: -1202.713 where: short stacking energy: -488.533 Base-Backbone interact. energy: 2.718 local terms energy: -543.406642 where: bonds (distance) C4'-P energy: -109.252 bonds (distance) P-C4' energy: -104.418 flat angles C4'-P-C4' energy: -132.109 flat angles P-C4'-P energy: -67.067 tors. eta vs tors. theta energy: -130.561 Dist. restrs. and SS energy: 20.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2375.171695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.171695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.462852 (E_RNA) where: Base-Base interactions energy: -1647.951 where: short stacking energy: -743.812 Base-Backbone interact. energy: 0.798 local terms energy: -732.310295 where: bonds (distance) C4'-P energy: -129.303 bonds (distance) P-C4' energy: -135.767 flat angles C4'-P-C4' energy: -152.497 flat angles P-C4'-P energy: -92.230 tors. eta vs tors. theta energy: -222.514 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: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2336.085364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.085364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.949130 (E_RNA) where: Base-Base interactions energy: -1617.359 where: short stacking energy: -702.456 Base-Backbone interact. energy: -0.731 local terms energy: -728.859353 where: bonds (distance) C4'-P energy: -126.256 bonds (distance) P-C4' energy: -126.479 flat angles C4'-P-C4' energy: -148.529 flat angles P-C4'-P energy: -112.557 tors. eta vs tors. theta energy: -215.038 Dist. restrs. and SS energy: 10.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -2265.042327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.042327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.490439 (E_RNA) where: Base-Base interactions energy: -1545.858 where: short stacking energy: -659.015 Base-Backbone interact. energy: -1.211 local terms energy: -723.421278 where: bonds (distance) C4'-P energy: -131.211 bonds (distance) P-C4' energy: -131.849 flat angles C4'-P-C4' energy: -148.350 flat angles P-C4'-P energy: -100.812 tors. eta vs tors. theta energy: -211.199 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2126.532389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.532389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.208129 (E_RNA) where: Base-Base interactions energy: -1478.308 where: short stacking energy: -661.377 Base-Backbone interact. energy: -1.103 local terms energy: -650.796729 where: bonds (distance) C4'-P energy: -107.908 bonds (distance) P-C4' energy: -109.677 flat angles C4'-P-C4' energy: -141.272 flat angles P-C4'-P energy: -96.090 tors. eta vs tors. theta energy: -195.851 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: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2083.891306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.891306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.336470 (E_RNA) where: Base-Base interactions energy: -1443.225 where: short stacking energy: -620.315 Base-Backbone interact. energy: -0.780 local terms energy: -646.331074 where: bonds (distance) C4'-P energy: -127.023 bonds (distance) P-C4' energy: -113.729 flat angles C4'-P-C4' energy: -130.143 flat angles P-C4'-P energy: -81.258 tors. eta vs tors. theta energy: -194.179 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: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2013.449381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.449381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.358268 (E_RNA) where: Base-Base interactions energy: -1397.339 where: short stacking energy: -577.528 Base-Backbone interact. energy: -0.673 local terms energy: -625.345918 where: bonds (distance) C4'-P energy: -109.682 bonds (distance) P-C4' energy: -114.355 flat angles C4'-P-C4' energy: -140.468 flat angles P-C4'-P energy: -95.648 tors. eta vs tors. theta energy: -165.193 Dist. restrs. and SS energy: 9.909 (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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1922.020189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.020189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.708341 (E_RNA) where: Base-Base interactions energy: -1332.853 where: short stacking energy: -571.101 Base-Backbone interact. energy: -3.825 local terms energy: -590.030557 where: bonds (distance) C4'-P energy: -117.555 bonds (distance) P-C4' energy: -95.765 flat angles C4'-P-C4' energy: -123.013 flat angles P-C4'-P energy: -81.698 tors. eta vs tors. theta energy: -171.999 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -1834.163103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.163103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.148034 (E_RNA) where: Base-Base interactions energy: -1300.677 where: short stacking energy: -555.302 Base-Backbone interact. energy: 7.630 local terms energy: -549.101009 where: bonds (distance) C4'-P energy: -98.845 bonds (distance) P-C4' energy: -112.687 flat angles C4'-P-C4' energy: -115.361 flat angles P-C4'-P energy: -67.642 tors. eta vs tors. theta energy: -154.566 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -1783.171518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.171518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.649332 (E_RNA) where: Base-Base interactions energy: -1214.897 where: short stacking energy: -540.686 Base-Backbone interact. energy: -2.697 local terms energy: -577.055139 where: bonds (distance) C4'-P energy: -111.799 bonds (distance) P-C4' energy: -109.098 flat angles C4'-P-C4' energy: -129.112 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -151.381 Dist. restrs. and SS energy: 11.478 (S_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: 481 Temperature: 1.350000 Total energy: -1638.810629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.810629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.955976 (E_RNA) where: Base-Base interactions energy: -1169.938 where: short stacking energy: -483.557 Base-Backbone interact. energy: 5.220 local terms energy: -500.237785 where: bonds (distance) C4'-P energy: -100.378 bonds (distance) P-C4' energy: -91.304 flat angles C4'-P-C4' energy: -110.711 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -122.586 Dist. restrs. and SS energy: 26.145 (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: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2399.406800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.406800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.068973 (E_RNA) where: Base-Base interactions energy: -1669.129 where: short stacking energy: -730.576 Base-Backbone interact. energy: -1.068 local terms energy: -735.871970 where: bonds (distance) C4'-P energy: -129.260 bonds (distance) P-C4' energy: -128.084 flat angles C4'-P-C4' energy: -149.966 flat angles P-C4'-P energy: -106.436 tors. eta vs tors. theta energy: -222.125 Dist. restrs. and SS energy: 6.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2312.773377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.773377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.157685 (E_RNA) where: Base-Base interactions energy: -1594.835 where: short stacking energy: -706.960 Base-Backbone interact. energy: -1.689 local terms energy: -725.634185 where: bonds (distance) C4'-P energy: -124.285 bonds (distance) P-C4' energy: -132.700 flat angles C4'-P-C4' energy: -152.606 flat angles P-C4'-P energy: -95.080 tors. eta vs tors. theta energy: -220.964 Dist. restrs. and SS energy: 9.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2265.052980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.052980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.716928 (E_RNA) where: Base-Base interactions energy: -1581.486 where: short stacking energy: -700.262 Base-Backbone interact. energy: -1.103 local terms energy: -687.127909 where: bonds (distance) C4'-P energy: -111.852 bonds (distance) P-C4' energy: -123.960 flat angles C4'-P-C4' energy: -143.235 flat angles P-C4'-P energy: -88.638 tors. eta vs tors. theta energy: -219.442 Dist. restrs. and SS energy: 4.664 (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: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2120.405171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.405171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.845477 (E_RNA) where: Base-Base interactions energy: -1487.096 where: short stacking energy: -651.798 Base-Backbone interact. energy: -0.441 local terms energy: -635.308714 where: bonds (distance) C4'-P energy: -114.074 bonds (distance) P-C4' energy: -109.765 flat angles C4'-P-C4' energy: -140.139 flat angles P-C4'-P energy: -90.513 tors. eta vs tors. theta energy: -180.819 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2073.040925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.040925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.361880 (E_RNA) where: Base-Base interactions energy: -1445.230 where: short stacking energy: -630.027 Base-Backbone interact. energy: 0.865 local terms energy: -633.996449 where: bonds (distance) C4'-P energy: -102.115 bonds (distance) P-C4' energy: -110.804 flat angles C4'-P-C4' energy: -140.644 flat angles P-C4'-P energy: -79.684 tors. eta vs tors. theta energy: -200.750 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: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2015.393195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.393195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.253278 (E_RNA) where: Base-Base interactions energy: -1407.162 where: short stacking energy: -606.074 Base-Backbone interact. energy: 4.495 local terms energy: -620.586726 where: bonds (distance) C4'-P energy: -104.736 bonds (distance) P-C4' energy: -121.142 flat angles C4'-P-C4' energy: -128.124 flat angles P-C4'-P energy: -88.573 tors. eta vs tors. theta energy: -178.012 Dist. restrs. and SS energy: 7.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1881.574064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.593962 (E_RNA) where: Base-Base interactions energy: -1342.874 where: short stacking energy: -571.321 Base-Backbone interact. energy: 1.568 local terms energy: -546.287549 where: bonds (distance) C4'-P energy: -87.386 bonds (distance) P-C4' energy: -113.630 flat angles C4'-P-C4' energy: -117.483 flat angles P-C4'-P energy: -64.628 tors. eta vs tors. theta energy: -163.161 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -1814.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.890339 (E_RNA) where: Base-Base interactions energy: -1268.311 where: short stacking energy: -516.281 Base-Backbone interact. energy: 1.734 local terms energy: -557.312897 where: bonds (distance) C4'-P energy: -113.339 bonds (distance) P-C4' energy: -99.250 flat angles C4'-P-C4' energy: -108.230 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -156.107 Dist. restrs. and SS energy: 9.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -1752.989650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.989650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.613542 (E_RNA) where: Base-Base interactions energy: -1219.501 where: short stacking energy: -496.613 Base-Backbone interact. energy: -1.964 local terms energy: -543.148348 where: bonds (distance) C4'-P energy: -98.036 bonds (distance) P-C4' energy: -111.053 flat angles C4'-P-C4' energy: -130.347 flat angles P-C4'-P energy: -80.181 tors. eta vs tors. theta energy: -123.531 Dist. restrs. and SS energy: 11.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1645.163745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.163745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.753580 (E_RNA) where: Base-Base interactions energy: -1137.352 where: short stacking energy: -475.366 Base-Backbone interact. energy: -0.947 local terms energy: -519.454152 where: bonds (distance) C4'-P energy: -88.085 bonds (distance) P-C4' energy: -106.549 flat angles C4'-P-C4' energy: -125.531 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -130.655 Dist. restrs. and SS energy: 12.590 (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: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2405.173256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.173256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.970956 (E_RNA) where: Base-Base interactions energy: -1657.800 where: short stacking energy: -732.566 Base-Backbone interact. energy: -2.206 local terms energy: -753.964331 where: bonds (distance) C4'-P energy: -129.778 bonds (distance) P-C4' energy: -132.665 flat angles C4'-P-C4' energy: -156.429 flat angles P-C4'-P energy: -113.055 tors. eta vs tors. theta energy: -222.038 Dist. restrs. and SS energy: 8.798 (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: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2278.985402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.985402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.984029 (E_RNA) where: Base-Base interactions energy: -1579.721 where: short stacking energy: -695.786 Base-Backbone interact. energy: -1.410 local terms energy: -703.852843 where: bonds (distance) C4'-P energy: -111.963 bonds (distance) P-C4' energy: -133.464 flat angles C4'-P-C4' energy: -145.696 flat angles P-C4'-P energy: -100.295 tors. eta vs tors. theta energy: -212.433 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: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2257.365044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.365044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.198151 (E_RNA) where: Base-Base interactions energy: -1582.474 where: short stacking energy: -716.424 Base-Backbone interact. energy: -2.100 local terms energy: -681.624035 where: bonds (distance) C4'-P energy: -114.717 bonds (distance) P-C4' energy: -112.391 flat angles C4'-P-C4' energy: -146.756 flat angles P-C4'-P energy: -90.238 tors. eta vs tors. theta energy: -217.521 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2182.093207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.093207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.601615 (E_RNA) where: Base-Base interactions energy: -1511.118 where: short stacking energy: -645.533 Base-Backbone interact. energy: -0.955 local terms energy: -675.529237 where: bonds (distance) C4'-P energy: -137.568 bonds (distance) P-C4' energy: -120.531 flat angles C4'-P-C4' energy: -137.436 flat angles P-C4'-P energy: -86.541 tors. eta vs tors. theta energy: -193.453 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2112.300575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.300575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.412689 (E_RNA) where: Base-Base interactions energy: -1466.689 where: short stacking energy: -626.604 Base-Backbone interact. energy: -1.603 local terms energy: -652.121081 where: bonds (distance) C4'-P energy: -119.350 bonds (distance) P-C4' energy: -114.447 flat angles C4'-P-C4' energy: -147.048 flat angles P-C4'-P energy: -80.516 tors. eta vs tors. theta energy: -190.760 Dist. restrs. and SS energy: 8.112 (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: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2041.404157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.404157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.523003 (E_RNA) where: Base-Base interactions energy: -1429.193 where: short stacking energy: -614.243 Base-Backbone interact. energy: -1.836 local terms energy: -617.494329 where: bonds (distance) C4'-P energy: -88.445 bonds (distance) P-C4' energy: -125.022 flat angles C4'-P-C4' energy: -133.141 flat angles P-C4'-P energy: -84.255 tors. eta vs tors. theta energy: -186.632 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1856.665608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.665608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.467723 (E_RNA) where: Base-Base interactions energy: -1280.797 where: short stacking energy: -533.953 Base-Backbone interact. energy: -1.864 local terms energy: -578.807305 where: bonds (distance) C4'-P energy: -107.027 bonds (distance) P-C4' energy: -106.898 flat angles C4'-P-C4' energy: -137.701 flat angles P-C4'-P energy: -76.323 tors. eta vs tors. theta energy: -150.858 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: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -1830.700939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.700939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.446075 (E_RNA) where: Base-Base interactions energy: -1280.152 where: short stacking energy: -515.545 Base-Backbone interact. energy: -0.430 local terms energy: -554.863911 where: bonds (distance) C4'-P energy: -96.412 bonds (distance) P-C4' energy: -113.610 flat angles C4'-P-C4' energy: -119.277 flat angles P-C4'-P energy: -76.135 tors. eta vs tors. theta energy: -149.429 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -1713.803620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.803620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.099234 (E_RNA) where: Base-Base interactions energy: -1205.595 where: short stacking energy: -525.966 Base-Backbone interact. energy: 3.845 local terms energy: -522.349403 where: bonds (distance) C4'-P energy: -82.541 bonds (distance) P-C4' energy: -97.280 flat angles C4'-P-C4' energy: -118.290 flat angles P-C4'-P energy: -61.996 tors. eta vs tors. theta energy: -162.242 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: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1659.718504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.718504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.038649 (E_RNA) where: Base-Base interactions energy: -1172.598 where: short stacking energy: -479.019 Base-Backbone interact. energy: -3.299 local terms energy: -501.141974 where: bonds (distance) C4'-P energy: -91.913 bonds (distance) P-C4' energy: -106.664 flat angles C4'-P-C4' energy: -111.610 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -134.429 Dist. restrs. and SS energy: 17.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2373.813167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.813167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.310722 (E_RNA) where: Base-Base interactions energy: -1651.971 where: short stacking energy: -724.199 Base-Backbone interact. energy: -3.417 local terms energy: -726.922362 where: bonds (distance) C4'-P energy: -128.372 bonds (distance) P-C4' energy: -130.536 flat angles C4'-P-C4' energy: -148.396 flat angles P-C4'-P energy: -100.999 tors. eta vs tors. theta energy: -218.619 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2295.804832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.804832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.169256 (E_RNA) where: Base-Base interactions energy: -1611.087 where: short stacking energy: -717.171 Base-Backbone interact. energy: -2.111 local terms energy: -690.971997 where: bonds (distance) C4'-P energy: -120.752 bonds (distance) P-C4' energy: -119.279 flat angles C4'-P-C4' energy: -145.389 flat angles P-C4'-P energy: -91.868 tors. eta vs tors. theta energy: -213.686 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: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2241.090071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.090071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.391089 (E_RNA) where: Base-Base interactions energy: -1560.421 where: short stacking energy: -678.227 Base-Backbone interact. energy: -2.838 local terms energy: -683.132438 where: bonds (distance) C4'-P energy: -122.462 bonds (distance) P-C4' energy: -119.080 flat angles C4'-P-C4' energy: -141.469 flat angles P-C4'-P energy: -95.187 tors. eta vs tors. theta energy: -204.935 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: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2200.783266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.783266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.038699 (E_RNA) where: Base-Base interactions energy: -1541.242 where: short stacking energy: -662.778 Base-Backbone interact. energy: -1.726 local terms energy: -665.070725 where: bonds (distance) C4'-P energy: -107.698 bonds (distance) P-C4' energy: -116.755 flat angles C4'-P-C4' energy: -152.858 flat angles P-C4'-P energy: -81.839 tors. eta vs tors. theta energy: -205.921 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2118.432984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.432984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.202989 (E_RNA) where: Base-Base interactions energy: -1482.610 where: short stacking energy: -641.426 Base-Backbone interact. energy: -0.221 local terms energy: -644.371849 where: bonds (distance) C4'-P energy: -112.570 bonds (distance) P-C4' energy: -125.413 flat angles C4'-P-C4' energy: -134.990 flat angles P-C4'-P energy: -89.338 tors. eta vs tors. theta energy: -182.060 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: 6, replica: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2021.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.481631 (E_RNA) where: Base-Base interactions energy: -1407.049 where: short stacking energy: -612.210 Base-Backbone interact. energy: -3.931 local terms energy: -617.501179 where: bonds (distance) C4'-P energy: -118.236 bonds (distance) P-C4' energy: -120.951 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -85.175 tors. eta vs tors. theta energy: -175.154 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: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1861.312363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.312363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.317842 (E_RNA) where: Base-Base interactions energy: -1289.602 where: short stacking energy: -564.533 Base-Backbone interact. energy: 2.276 local terms energy: -582.991882 where: bonds (distance) C4'-P energy: -98.105 bonds (distance) P-C4' energy: -111.599 flat angles C4'-P-C4' energy: -125.046 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -159.228 Dist. restrs. and SS energy: 9.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -1870.761532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.761532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.280003 (E_RNA) where: Base-Base interactions energy: -1308.041 where: short stacking energy: -535.685 Base-Backbone interact. energy: -1.445 local terms energy: -565.793741 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -113.129 flat angles C4'-P-C4' energy: -131.277 flat angles P-C4'-P energy: -64.012 tors. eta vs tors. theta energy: -145.494 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: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1721.686361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.686361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.261604 (E_RNA) where: Base-Base interactions energy: -1210.327 where: short stacking energy: -484.264 Base-Backbone interact. energy: -0.734 local terms energy: -524.200095 where: bonds (distance) C4'-P energy: -91.073 bonds (distance) P-C4' energy: -99.609 flat angles C4'-P-C4' energy: -118.118 flat angles P-C4'-P energy: -78.437 tors. eta vs tors. theta energy: -136.962 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1693.820504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.820504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.873054 (E_RNA) where: Base-Base interactions energy: -1184.619 where: short stacking energy: -494.577 Base-Backbone interact. energy: -0.882 local terms energy: -514.372368 where: bonds (distance) C4'-P energy: -80.781 bonds (distance) P-C4' energy: -116.218 flat angles C4'-P-C4' energy: -114.596 flat angles P-C4'-P energy: -68.120 tors. eta vs tors. theta energy: -134.656 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: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2384.194078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.194078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.923143 (E_RNA) where: Base-Base interactions energy: -1659.463 where: short stacking energy: -720.885 Base-Backbone interact. energy: -4.147 local terms energy: -730.313137 where: bonds (distance) C4'-P energy: -110.205 bonds (distance) P-C4' energy: -139.859 flat angles C4'-P-C4' energy: -156.791 flat angles P-C4'-P energy: -114.481 tors. eta vs tors. theta energy: -208.977 Dist. restrs. and SS energy: 9.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2282.895121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.895121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.003290 (E_RNA) where: Base-Base interactions energy: -1596.107 where: short stacking energy: -703.031 Base-Backbone interact. energy: 0.102 local terms energy: -698.998139 where: bonds (distance) C4'-P energy: -127.517 bonds (distance) P-C4' energy: -118.246 flat angles C4'-P-C4' energy: -150.605 flat angles P-C4'-P energy: -87.610 tors. eta vs tors. theta energy: -215.019 Dist. restrs. and SS energy: 12.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2229.454728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.454728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.996015 (E_RNA) where: Base-Base interactions energy: -1574.476 where: short stacking energy: -657.983 Base-Backbone interact. energy: 2.170 local terms energy: -665.689410 where: bonds (distance) C4'-P energy: -128.963 bonds (distance) P-C4' energy: -116.272 flat angles C4'-P-C4' energy: -137.815 flat angles P-C4'-P energy: -79.339 tors. eta vs tors. theta energy: -203.301 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: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2114.256806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.256806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.414837 (E_RNA) where: Base-Base interactions energy: -1473.626 where: short stacking energy: -620.718 Base-Backbone interact. energy: -0.592 local terms energy: -650.196762 where: bonds (distance) C4'-P energy: -128.899 bonds (distance) P-C4' energy: -124.305 flat angles C4'-P-C4' energy: -132.568 flat angles P-C4'-P energy: -86.192 tors. eta vs tors. theta energy: -178.233 Dist. restrs. and SS energy: 10.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2145.751238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.751238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.875245 (E_RNA) where: Base-Base interactions energy: -1493.714 where: short stacking energy: -657.647 Base-Backbone interact. energy: -1.602 local terms energy: -657.559019 where: bonds (distance) C4'-P energy: -122.831 bonds (distance) P-C4' energy: -108.984 flat angles C4'-P-C4' energy: -135.824 flat angles P-C4'-P energy: -94.388 tors. eta vs tors. theta energy: -195.533 Dist. restrs. and SS energy: 7.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2034.781148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.781148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.016452 (E_RNA) where: Base-Base interactions energy: -1431.926 where: short stacking energy: -638.883 Base-Backbone interact. energy: -2.273 local terms energy: -605.817415 where: bonds (distance) C4'-P energy: -94.359 bonds (distance) P-C4' energy: -112.619 flat angles C4'-P-C4' energy: -125.776 flat angles P-C4'-P energy: -79.147 tors. eta vs tors. theta energy: -193.916 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: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1888.378420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.378420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.085119 (E_RNA) where: Base-Base interactions energy: -1318.967 where: short stacking energy: -556.816 Base-Backbone interact. energy: -0.309 local terms energy: -579.809237 where: bonds (distance) C4'-P energy: -87.049 bonds (distance) P-C4' energy: -116.203 flat angles C4'-P-C4' energy: -118.076 flat angles P-C4'-P energy: -89.431 tors. eta vs tors. theta energy: -169.050 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -1817.258935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.258935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.582144 (E_RNA) where: Base-Base interactions energy: -1274.730 where: short stacking energy: -542.258 Base-Backbone interact. energy: -2.065 local terms energy: -546.786787 where: bonds (distance) C4'-P energy: -94.299 bonds (distance) P-C4' energy: -103.019 flat angles C4'-P-C4' energy: -119.777 flat angles P-C4'-P energy: -72.338 tors. eta vs tors. theta energy: -157.354 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1721.464104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.464104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.388327 (E_RNA) where: Base-Base interactions energy: -1211.195 where: short stacking energy: -507.070 Base-Backbone interact. energy: -1.231 local terms energy: -522.962845 where: bonds (distance) C4'-P energy: -93.461 bonds (distance) P-C4' energy: -81.548 flat angles C4'-P-C4' energy: -125.397 flat angles P-C4'-P energy: -77.230 tors. eta vs tors. theta energy: -145.327 Dist. restrs. and SS energy: 13.924 (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: 485 Temperature: 1.350000 Total energy: -1639.991942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.991942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.003825 (E_RNA) where: Base-Base interactions energy: -1163.707 where: short stacking energy: -489.845 Base-Backbone interact. energy: 2.726 local terms energy: -491.022910 where: bonds (distance) C4'-P energy: -105.115 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -111.086 flat angles P-C4'-P energy: -52.153 tors. eta vs tors. theta energy: -139.019 Dist. restrs. and SS energy: 12.012 (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: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2387.811798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.811798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.271324 (E_RNA) where: Base-Base interactions energy: -1662.105 where: short stacking energy: -741.545 Base-Backbone interact. energy: -2.161 local terms energy: -733.005603 where: bonds (distance) C4'-P energy: -125.606 bonds (distance) P-C4' energy: -126.203 flat angles C4'-P-C4' energy: -157.891 flat angles P-C4'-P energy: -100.062 tors. eta vs tors. theta energy: -223.245 Dist. restrs. and SS energy: 9.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -2300.295666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.295666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.211737 (E_RNA) where: Base-Base interactions energy: -1619.608 where: short stacking energy: -713.973 Base-Backbone interact. energy: -2.383 local terms energy: -690.220406 where: bonds (distance) C4'-P energy: -117.688 bonds (distance) P-C4' energy: -119.809 flat angles C4'-P-C4' energy: -142.159 flat angles P-C4'-P energy: -95.047 tors. eta vs tors. theta energy: -215.518 Dist. restrs. and SS energy: 11.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2233.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.133634 (E_RNA) where: Base-Base interactions energy: -1543.267 where: short stacking energy: -676.682 Base-Backbone interact. energy: -1.808 local terms energy: -696.058764 where: bonds (distance) C4'-P energy: -130.334 bonds (distance) P-C4' energy: -134.408 flat angles C4'-P-C4' energy: -144.270 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -203.283 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: 4, replica: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2176.278754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.278754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.253924 (E_RNA) where: Base-Base interactions energy: -1520.878 where: short stacking energy: -644.109 Base-Backbone interact. energy: -1.045 local terms energy: -663.331048 where: bonds (distance) C4'-P energy: -120.715 bonds (distance) P-C4' energy: -108.511 flat angles C4'-P-C4' energy: -148.995 flat angles P-C4'-P energy: -94.610 tors. eta vs tors. theta energy: -190.500 Dist. restrs. and SS energy: 8.975 (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: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2118.970213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.970213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.958939 (E_RNA) where: Base-Base interactions energy: -1469.483 where: short stacking energy: -649.982 Base-Backbone interact. energy: 3.308 local terms energy: -657.783708 where: bonds (distance) C4'-P energy: -123.118 bonds (distance) P-C4' energy: -105.793 flat angles C4'-P-C4' energy: -148.354 flat angles P-C4'-P energy: -81.445 tors. eta vs tors. theta energy: -199.073 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2044.255935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.255935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.231472 (E_RNA) where: Base-Base interactions energy: -1409.099 where: short stacking energy: -595.465 Base-Backbone interact. energy: -1.593 local terms energy: -639.539330 where: bonds (distance) C4'-P energy: -112.346 bonds (distance) P-C4' energy: -110.068 flat angles C4'-P-C4' energy: -141.996 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -186.806 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: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1881.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.499441 (E_RNA) where: Base-Base interactions energy: -1318.486 where: short stacking energy: -580.557 Base-Backbone interact. energy: -3.172 local terms energy: -565.841650 where: bonds (distance) C4'-P energy: -109.928 bonds (distance) P-C4' energy: -111.955 flat angles C4'-P-C4' energy: -115.690 flat angles P-C4'-P energy: -67.510 tors. eta vs tors. theta energy: -160.759 Dist. restrs. and SS energy: 6.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -1868.368156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.368156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.800635 (E_RNA) where: Base-Base interactions energy: -1350.647 where: short stacking energy: -578.815 Base-Backbone interact. energy: -1.477 local terms energy: -520.677252 where: bonds (distance) C4'-P energy: -76.476 bonds (distance) P-C4' energy: -87.370 flat angles C4'-P-C4' energy: -126.054 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -158.120 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1760.024863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.024863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.772937 (E_RNA) where: Base-Base interactions energy: -1236.887 where: short stacking energy: -516.814 Base-Backbone interact. energy: -2.249 local terms energy: -530.636943 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -86.302 flat angles C4'-P-C4' energy: -110.423 flat angles P-C4'-P energy: -86.472 tors. eta vs tors. theta energy: -134.833 Dist. restrs. and SS energy: 9.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1693.985132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.985132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.885860 (E_RNA) where: Base-Base interactions energy: -1155.797 where: short stacking energy: -474.918 Base-Backbone interact. energy: 3.586 local terms energy: -560.674942 where: bonds (distance) C4'-P energy: -109.669 bonds (distance) P-C4' energy: -112.357 flat angles C4'-P-C4' energy: -114.823 flat angles P-C4'-P energy: -85.871 tors. eta vs tors. theta energy: -137.955 Dist. restrs. and SS energy: 18.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2388.335548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.335548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.085904 (E_RNA) where: Base-Base interactions energy: -1665.687 where: short stacking energy: -740.551 Base-Backbone interact. energy: -0.925 local terms energy: -731.474004 where: bonds (distance) C4'-P energy: -132.683 bonds (distance) P-C4' energy: -122.971 flat angles C4'-P-C4' energy: -145.983 flat angles P-C4'-P energy: -101.796 tors. eta vs tors. theta energy: -228.041 Dist. restrs. and SS energy: 9.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2298.779073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.779073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.227176 (E_RNA) where: Base-Base interactions energy: -1584.886 where: short stacking energy: -711.578 Base-Backbone interact. energy: -2.102 local terms energy: -714.239310 where: bonds (distance) C4'-P energy: -116.956 bonds (distance) P-C4' energy: -132.725 flat angles C4'-P-C4' energy: -151.130 flat angles P-C4'-P energy: -93.919 tors. eta vs tors. theta energy: -219.509 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2229.696190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.696190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.989032 (E_RNA) where: Base-Base interactions energy: -1552.840 where: short stacking energy: -701.160 Base-Backbone interact. energy: -3.239 local terms energy: -677.910137 where: bonds (distance) C4'-P energy: -122.627 bonds (distance) P-C4' energy: -118.152 flat angles C4'-P-C4' energy: -134.874 flat angles P-C4'-P energy: -91.076 tors. eta vs tors. theta energy: -211.181 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2159.500342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.500342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.445350 (E_RNA) where: Base-Base interactions energy: -1497.249 where: short stacking energy: -665.604 Base-Backbone interact. energy: -0.334 local terms energy: -667.862186 where: bonds (distance) C4'-P energy: -109.765 bonds (distance) P-C4' energy: -117.483 flat angles C4'-P-C4' energy: -136.521 flat angles P-C4'-P energy: -104.203 tors. eta vs tors. theta energy: -199.890 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: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2072.422033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.422033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.802099 (E_RNA) where: Base-Base interactions energy: -1455.592 where: short stacking energy: -645.277 Base-Backbone interact. energy: -1.686 local terms energy: -622.523954 where: bonds (distance) C4'-P energy: -94.394 bonds (distance) P-C4' energy: -122.693 flat angles C4'-P-C4' energy: -125.577 flat angles P-C4'-P energy: -87.663 tors. eta vs tors. theta energy: -192.197 Dist. restrs. and SS energy: 7.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2005.374980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.374980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.527327 (E_RNA) where: Base-Base interactions energy: -1383.780 where: short stacking energy: -632.347 Base-Backbone interact. energy: 3.912 local terms energy: -633.658823 where: bonds (distance) C4'-P energy: -102.094 bonds (distance) P-C4' energy: -121.366 flat angles C4'-P-C4' energy: -141.931 flat angles P-C4'-P energy: -81.522 tors. eta vs tors. theta energy: -186.745 Dist. restrs. and SS energy: 8.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1825.277872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.277872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.375392 (E_RNA) where: Base-Base interactions energy: -1268.361 where: short stacking energy: -523.647 Base-Backbone interact. energy: -0.272 local terms energy: -562.742518 where: bonds (distance) C4'-P energy: -112.762 bonds (distance) P-C4' energy: -109.312 flat angles C4'-P-C4' energy: -106.406 flat angles P-C4'-P energy: -88.284 tors. eta vs tors. theta energy: -145.979 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1849.045779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.045779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.245562 (E_RNA) where: Base-Base interactions energy: -1286.824 where: short stacking energy: -555.229 Base-Backbone interact. energy: -0.165 local terms energy: -569.255770 where: bonds (distance) C4'-P energy: -126.181 bonds (distance) P-C4' energy: -93.738 flat angles C4'-P-C4' energy: -127.323 flat angles P-C4'-P energy: -63.578 tors. eta vs tors. theta energy: -158.437 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1765.061834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.061834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.433512 (E_RNA) where: Base-Base interactions energy: -1239.780 where: short stacking energy: -523.419 Base-Backbone interact. energy: -1.910 local terms energy: -531.743527 where: bonds (distance) C4'-P energy: -110.011 bonds (distance) P-C4' energy: -86.739 flat angles C4'-P-C4' energy: -116.471 flat angles P-C4'-P energy: -72.413 tors. eta vs tors. theta energy: -146.110 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1624.376154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.376154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.777234 (E_RNA) where: Base-Base interactions energy: -1146.058 where: short stacking energy: -474.764 Base-Backbone interact. energy: -2.008 local terms energy: -485.710850 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -94.071 flat angles C4'-P-C4' energy: -108.335 flat angles P-C4'-P energy: -78.109 tors. eta vs tors. theta energy: -128.465 Dist. restrs. and SS energy: 9.401 (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: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2414.805496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.805496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.480163 (E_RNA) where: Base-Base interactions energy: -1686.872 where: short stacking energy: -755.130 Base-Backbone interact. energy: -2.624 local terms energy: -734.984473 where: bonds (distance) C4'-P energy: -116.002 bonds (distance) P-C4' energy: -136.901 flat angles C4'-P-C4' energy: -152.246 flat angles P-C4'-P energy: -108.488 tors. eta vs tors. theta energy: -221.346 Dist. restrs. and SS energy: 9.675 (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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2304.024918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.024918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.215400 (E_RNA) where: Base-Base interactions energy: -1607.424 where: short stacking energy: -724.000 Base-Backbone interact. energy: -1.480 local terms energy: -701.312003 where: bonds (distance) C4'-P energy: -116.720 bonds (distance) P-C4' energy: -122.255 flat angles C4'-P-C4' energy: -150.550 flat angles P-C4'-P energy: -87.682 tors. eta vs tors. theta energy: -224.105 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: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2239.627120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.627120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.782473 (E_RNA) where: Base-Base interactions energy: -1564.041 where: short stacking energy: -701.829 Base-Backbone interact. energy: 0.566 local terms energy: -681.308197 where: bonds (distance) C4'-P energy: -115.623 bonds (distance) P-C4' energy: -121.603 flat angles C4'-P-C4' energy: -144.269 flat angles P-C4'-P energy: -95.555 tors. eta vs tors. theta energy: -204.258 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2176.340372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.340372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.174512 (E_RNA) where: Base-Base interactions energy: -1530.090 where: short stacking energy: -665.233 Base-Backbone interact. energy: 3.938 local terms energy: -656.022646 where: bonds (distance) C4'-P energy: -116.069 bonds (distance) P-C4' energy: -118.536 flat angles C4'-P-C4' energy: -142.008 flat angles P-C4'-P energy: -72.371 tors. eta vs tors. theta energy: -207.038 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: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2102.527281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.527281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.077635 (E_RNA) where: Base-Base interactions energy: -1453.008 where: short stacking energy: -626.138 Base-Backbone interact. energy: -1.133 local terms energy: -656.936629 where: bonds (distance) C4'-P energy: -108.467 bonds (distance) P-C4' energy: -117.455 flat angles C4'-P-C4' energy: -137.324 flat angles P-C4'-P energy: -100.014 tors. eta vs tors. theta energy: -193.678 Dist. restrs. and SS energy: 8.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -1950.899304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.899304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.623885 (E_RNA) where: Base-Base interactions energy: -1344.324 where: short stacking energy: -560.875 Base-Backbone interact. energy: -1.194 local terms energy: -611.105645 where: bonds (distance) C4'-P energy: -106.422 bonds (distance) P-C4' energy: -121.482 flat angles C4'-P-C4' energy: -130.217 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -176.130 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: 7, replica: 2 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -1880.035804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.035804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.321981 (E_RNA) where: Base-Base interactions energy: -1320.811 where: short stacking energy: -560.115 Base-Backbone interact. energy: -1.963 local terms energy: -561.547970 where: bonds (distance) C4'-P energy: -93.067 bonds (distance) P-C4' energy: -114.494 flat angles C4'-P-C4' energy: -124.008 flat angles P-C4'-P energy: -75.680 tors. eta vs tors. theta energy: -154.298 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: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1788.754009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.754009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.304680 (E_RNA) where: Base-Base interactions energy: -1256.324 where: short stacking energy: -515.591 Base-Backbone interact. energy: -2.066 local terms energy: -544.914487 where: bonds (distance) C4'-P energy: -98.802 bonds (distance) P-C4' energy: -105.720 flat angles C4'-P-C4' energy: -130.321 flat angles P-C4'-P energy: -67.613 tors. eta vs tors. theta energy: -142.460 Dist. restrs. and SS energy: 14.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1747.731292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.731292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.573124 (E_RNA) where: Base-Base interactions energy: -1225.727 where: short stacking energy: -525.907 Base-Backbone interact. energy: 5.664 local terms energy: -536.509846 where: bonds (distance) C4'-P energy: -101.805 bonds (distance) P-C4' energy: -94.670 flat angles C4'-P-C4' energy: -111.475 flat angles P-C4'-P energy: -76.727 tors. eta vs tors. theta energy: -151.834 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1545.488077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.488077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.105893 (E_RNA) where: Base-Base interactions energy: -1073.548 where: short stacking energy: -435.576 Base-Backbone interact. energy: 0.291 local terms energy: -489.849443 where: bonds (distance) C4'-P energy: -110.558 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -112.065 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -114.374 Dist. restrs. and SS energy: 17.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2414.548146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.548146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.370791 (E_RNA) where: Base-Base interactions energy: -1691.969 where: short stacking energy: -759.047 Base-Backbone interact. energy: -2.249 local terms energy: -730.152928 where: bonds (distance) C4'-P energy: -124.790 bonds (distance) P-C4' energy: -120.572 flat angles C4'-P-C4' energy: -154.725 flat angles P-C4'-P energy: -103.066 tors. eta vs tors. theta energy: -227.000 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2278.731574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.731574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.478696 (E_RNA) where: Base-Base interactions energy: -1571.377 where: short stacking energy: -695.061 Base-Backbone interact. energy: 0.575 local terms energy: -711.677305 where: bonds (distance) C4'-P energy: -126.219 bonds (distance) P-C4' energy: -111.204 flat angles C4'-P-C4' energy: -151.200 flat angles P-C4'-P energy: -115.678 tors. eta vs tors. theta energy: -207.376 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: 489 Temperature: 1.000000 Total energy: -2243.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.276897 (E_RNA) where: Base-Base interactions energy: -1565.751 where: short stacking energy: -687.042 Base-Backbone interact. energy: 0.598 local terms energy: -684.124602 where: bonds (distance) C4'-P energy: -117.501 bonds (distance) P-C4' energy: -117.361 flat angles C4'-P-C4' energy: -149.490 flat angles P-C4'-P energy: -90.801 tors. eta vs tors. theta energy: -208.972 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: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2125.599907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.599907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.958495 (E_RNA) where: Base-Base interactions energy: -1475.776 where: short stacking energy: -627.254 Base-Backbone interact. energy: 1.657 local terms energy: -656.839525 where: bonds (distance) C4'-P energy: -110.543 bonds (distance) P-C4' energy: -116.177 flat angles C4'-P-C4' energy: -135.459 flat angles P-C4'-P energy: -94.753 tors. eta vs tors. theta energy: -199.907 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: 5, replica: 5 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2088.733436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.733436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.145956 (E_RNA) where: Base-Base interactions energy: -1471.767 where: short stacking energy: -630.286 Base-Backbone interact. energy: -1.897 local terms energy: -621.481518 where: bonds (distance) C4'-P energy: -102.406 bonds (distance) P-C4' energy: -115.059 flat angles C4'-P-C4' energy: -138.827 flat angles P-C4'-P energy: -79.303 tors. eta vs tors. theta energy: -185.887 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: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -1943.716419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.716419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.020704 (E_RNA) where: Base-Base interactions energy: -1396.075 where: short stacking energy: -595.261 Base-Backbone interact. energy: 7.453 local terms energy: -559.398805 where: bonds (distance) C4'-P energy: -90.431 bonds (distance) P-C4' energy: -114.963 flat angles C4'-P-C4' energy: -126.622 flat angles P-C4'-P energy: -72.269 tors. eta vs tors. theta energy: -155.113 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -1913.879115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.879115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.705681 (E_RNA) where: Base-Base interactions energy: -1343.213 where: short stacking energy: -602.435 Base-Backbone interact. energy: -0.341 local terms energy: -580.152425 where: bonds (distance) C4'-P energy: -104.535 bonds (distance) P-C4' energy: -97.490 flat angles C4'-P-C4' energy: -131.645 flat angles P-C4'-P energy: -92.198 tors. eta vs tors. theta energy: -154.284 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -1815.500510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.500510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.562627 (E_RNA) where: Base-Base interactions energy: -1268.483 where: short stacking energy: -536.459 Base-Backbone interact. energy: -1.434 local terms energy: -553.645426 where: bonds (distance) C4'-P energy: -103.218 bonds (distance) P-C4' energy: -97.214 flat angles C4'-P-C4' energy: -128.041 flat angles P-C4'-P energy: -75.127 tors. eta vs tors. theta energy: -150.046 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1755.117631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.631975 (E_RNA) where: Base-Base interactions energy: -1244.682 where: short stacking energy: -518.193 Base-Backbone interact. energy: 2.282 local terms energy: -523.232333 where: bonds (distance) C4'-P energy: -100.275 bonds (distance) P-C4' energy: -102.956 flat angles C4'-P-C4' energy: -115.600 flat angles P-C4'-P energy: -69.312 tors. eta vs tors. theta energy: -135.090 Dist. restrs. and SS energy: 10.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1586.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.730698 (E_RNA) where: Base-Base interactions energy: -1106.459 where: short stacking energy: -447.295 Base-Backbone interact. energy: 8.366 local terms energy: -500.637840 where: bonds (distance) C4'-P energy: -92.450 bonds (distance) P-C4' energy: -105.259 flat angles C4'-P-C4' energy: -108.742 flat angles P-C4'-P energy: -77.245 tors. eta vs tors. theta energy: -116.941 Dist. restrs. and SS energy: 12.501 (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: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2364.611784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.611784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.237533 (E_RNA) where: Base-Base interactions energy: -1667.139 where: short stacking energy: -726.603 Base-Backbone interact. energy: -0.528 local terms energy: -711.570042 where: bonds (distance) C4'-P energy: -120.672 bonds (distance) P-C4' energy: -127.048 flat angles C4'-P-C4' energy: -150.106 flat angles P-C4'-P energy: -95.654 tors. eta vs tors. theta energy: -218.089 Dist. restrs. and SS energy: 14.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2280.590744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.590744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.018901 (E_RNA) where: Base-Base interactions energy: -1598.205 where: short stacking energy: -709.277 Base-Backbone interact. energy: -2.038 local terms energy: -685.776078 where: bonds (distance) C4'-P energy: -114.415 bonds (distance) P-C4' energy: -128.937 flat angles C4'-P-C4' energy: -144.816 flat angles P-C4'-P energy: -87.001 tors. eta vs tors. theta energy: -210.606 Dist. restrs. and SS energy: 5.428 (S_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: 490 Temperature: 1.000000 Total energy: -2254.642477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.642477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.759957 (E_RNA) where: Base-Base interactions energy: -1556.391 where: short stacking energy: -683.157 Base-Backbone interact. energy: 0.515 local terms energy: -703.883476 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -128.112 flat angles C4'-P-C4' energy: -152.680 flat angles P-C4'-P energy: -78.650 tors. eta vs tors. theta energy: -212.127 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2182.605676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.605676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.050301 (E_RNA) where: Base-Base interactions energy: -1522.140 where: short stacking energy: -665.811 Base-Backbone interact. energy: -2.320 local terms energy: -662.590250 where: bonds (distance) C4'-P energy: -112.652 bonds (distance) P-C4' energy: -116.178 flat angles C4'-P-C4' energy: -150.554 flat angles P-C4'-P energy: -86.037 tors. eta vs tors. theta energy: -197.169 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2074.004638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.004638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.322291 (E_RNA) where: Base-Base interactions energy: -1444.643 where: short stacking energy: -631.974 Base-Backbone interact. energy: 0.400 local terms energy: -637.079279 where: bonds (distance) C4'-P energy: -118.154 bonds (distance) P-C4' energy: -113.004 flat angles C4'-P-C4' energy: -114.349 flat angles P-C4'-P energy: -98.818 tors. eta vs tors. theta energy: -192.754 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: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -1969.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.236036 (E_RNA) where: Base-Base interactions energy: -1390.802 where: short stacking energy: -602.986 Base-Backbone interact. energy: -0.504 local terms energy: -580.929395 where: bonds (distance) C4'-P energy: -99.844 bonds (distance) P-C4' energy: -103.525 flat angles C4'-P-C4' energy: -128.236 flat angles P-C4'-P energy: -81.349 tors. eta vs tors. theta energy: -167.977 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1925.250109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.250109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.386672 (E_RNA) where: Base-Base interactions energy: -1353.805 where: short stacking energy: -583.624 Base-Backbone interact. energy: -1.577 local terms energy: -575.005507 where: bonds (distance) C4'-P energy: -96.810 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -137.277 flat angles P-C4'-P energy: -69.128 tors. eta vs tors. theta energy: -173.768 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1730.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.967481 (E_RNA) where: Base-Base interactions energy: -1190.658 where: short stacking energy: -488.567 Base-Backbone interact. energy: -1.148 local terms energy: -556.161268 where: bonds (distance) C4'-P energy: -111.672 bonds (distance) P-C4' energy: -110.361 flat angles C4'-P-C4' energy: -118.891 flat angles P-C4'-P energy: -81.633 tors. eta vs tors. theta energy: -133.605 Dist. restrs. and SS energy: 17.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1761.461365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.461365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.390977 (E_RNA) where: Base-Base interactions energy: -1229.008 where: short stacking energy: -510.181 Base-Backbone interact. energy: -0.957 local terms energy: -542.425447 where: bonds (distance) C4'-P energy: -113.046 bonds (distance) P-C4' energy: -110.513 flat angles C4'-P-C4' energy: -121.908 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -137.209 Dist. restrs. and SS energy: 10.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1618.482132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.482132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.076363 (E_RNA) where: Base-Base interactions energy: -1140.260 where: short stacking energy: -454.143 Base-Backbone interact. energy: 1.609 local terms energy: -496.425608 where: bonds (distance) C4'-P energy: -98.937 bonds (distance) P-C4' energy: -95.274 flat angles C4'-P-C4' energy: -109.938 flat angles P-C4'-P energy: -67.998 tors. eta vs tors. theta energy: -124.278 Dist. restrs. and SS energy: 16.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2374.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.770348 (E_RNA) where: Base-Base interactions energy: -1680.616 where: short stacking energy: -723.317 Base-Backbone interact. energy: -3.518 local terms energy: -701.636953 where: bonds (distance) C4'-P energy: -129.512 bonds (distance) P-C4' energy: -114.728 flat angles C4'-P-C4' energy: -151.421 flat angles P-C4'-P energy: -90.510 tors. eta vs tors. theta energy: -215.466 Dist. restrs. and SS energy: 10.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2292.486291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.486291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.376478 (E_RNA) where: Base-Base interactions energy: -1589.880 where: short stacking energy: -699.613 Base-Backbone interact. energy: -0.118 local terms energy: -705.378721 where: bonds (distance) C4'-P energy: -122.987 bonds (distance) P-C4' energy: -126.140 flat angles C4'-P-C4' energy: -149.265 flat angles P-C4'-P energy: -91.875 tors. eta vs tors. theta energy: -215.112 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2260.510211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.510211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.545655 (E_RNA) where: Base-Base interactions energy: -1571.537 where: short stacking energy: -689.730 Base-Backbone interact. energy: -1.564 local terms energy: -692.443839 where: bonds (distance) C4'-P energy: -130.049 bonds (distance) P-C4' energy: -119.368 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -98.211 tors. eta vs tors. theta energy: -199.405 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: 4, replica: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2140.715911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.715911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.485613 (E_RNA) where: Base-Base interactions energy: -1497.772 where: short stacking energy: -665.087 Base-Backbone interact. energy: -2.413 local terms energy: -645.300280 where: bonds (distance) C4'-P energy: -111.010 bonds (distance) P-C4' energy: -120.449 flat angles C4'-P-C4' energy: -136.553 flat angles P-C4'-P energy: -78.910 tors. eta vs tors. theta energy: -198.377 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: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2093.435711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.435711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.193058 (E_RNA) where: Base-Base interactions energy: -1424.606 where: short stacking energy: -614.835 Base-Backbone interact. energy: -0.984 local terms energy: -674.602524 where: bonds (distance) C4'-P energy: -118.945 bonds (distance) P-C4' energy: -129.540 flat angles C4'-P-C4' energy: -134.943 flat angles P-C4'-P energy: -101.874 tors. eta vs tors. theta energy: -189.301 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -1979.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.791417 (E_RNA) where: Base-Base interactions energy: -1387.877 where: short stacking energy: -606.247 Base-Backbone interact. energy: -1.842 local terms energy: -597.072279 where: bonds (distance) C4'-P energy: -114.165 bonds (distance) P-C4' energy: -116.203 flat angles C4'-P-C4' energy: -126.469 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -167.422 Dist. restrs. and SS energy: 7.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1947.985125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.985125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.624120 (E_RNA) where: Base-Base interactions energy: -1372.721 where: short stacking energy: -579.225 Base-Backbone interact. energy: 0.162 local terms energy: -582.064874 where: bonds (distance) C4'-P energy: -95.843 bonds (distance) P-C4' energy: -90.902 flat angles C4'-P-C4' energy: -130.472 flat angles P-C4'-P energy: -83.560 tors. eta vs tors. theta energy: -181.289 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: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -1803.305761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.305761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.504538 (E_RNA) where: Base-Base interactions energy: -1290.841 where: short stacking energy: -552.768 Base-Backbone interact. energy: 0.590 local terms energy: -524.253870 where: bonds (distance) C4'-P energy: -94.615 bonds (distance) P-C4' energy: -109.565 flat angles C4'-P-C4' energy: -114.781 flat angles P-C4'-P energy: -64.726 tors. eta vs tors. theta energy: -140.568 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1749.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.573244 (E_RNA) where: Base-Base interactions energy: -1233.973 where: short stacking energy: -524.554 Base-Backbone interact. energy: 1.564 local terms energy: -527.164528 where: bonds (distance) C4'-P energy: -86.674 bonds (distance) P-C4' energy: -97.220 flat angles C4'-P-C4' energy: -129.544 flat angles P-C4'-P energy: -72.716 tors. eta vs tors. theta energy: -141.011 Dist. restrs. and SS energy: 10.424 (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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1619.345683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.345683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.488098 (E_RNA) where: Base-Base interactions energy: -1145.542 where: short stacking energy: -482.796 Base-Backbone interact. energy: -4.947 local terms energy: -480.999463 where: bonds (distance) C4'-P energy: -92.833 bonds (distance) P-C4' energy: -90.608 flat angles C4'-P-C4' energy: -94.541 flat angles P-C4'-P energy: -62.848 tors. eta vs tors. theta energy: -140.170 Dist. restrs. and SS energy: 12.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2370.696974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.696974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.926378 (E_RNA) where: Base-Base interactions energy: -1666.213 where: short stacking energy: -720.738 Base-Backbone interact. energy: -3.164 local terms energy: -712.549395 where: bonds (distance) C4'-P energy: -119.268 bonds (distance) P-C4' energy: -117.595 flat angles C4'-P-C4' energy: -146.127 flat angles P-C4'-P energy: -112.034 tors. eta vs tors. theta energy: -217.526 Dist. restrs. and SS energy: 11.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -2297.408102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.408102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.579470 (E_RNA) where: Base-Base interactions energy: -1596.715 where: short stacking energy: -727.312 Base-Backbone interact. energy: -3.056 local terms energy: -701.809228 where: bonds (distance) C4'-P energy: -121.724 bonds (distance) P-C4' energy: -130.159 flat angles C4'-P-C4' energy: -149.786 flat angles P-C4'-P energy: -89.250 tors. eta vs tors. theta energy: -210.890 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -2237.217710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.217710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.641688 (E_RNA) where: Base-Base interactions energy: -1541.952 where: short stacking energy: -690.573 Base-Backbone interact. energy: -0.637 local terms energy: -701.053380 where: bonds (distance) C4'-P energy: -120.973 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -146.603 flat angles P-C4'-P energy: -101.513 tors. eta vs tors. theta energy: -213.969 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: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2185.440606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.440606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.794098 (E_RNA) where: Base-Base interactions energy: -1531.180 where: short stacking energy: -688.091 Base-Backbone interact. energy: 1.591 local terms energy: -660.204316 where: bonds (distance) C4'-P energy: -99.758 bonds (distance) P-C4' energy: -129.795 flat angles C4'-P-C4' energy: -138.491 flat angles P-C4'-P energy: -86.586 tors. eta vs tors. theta energy: -205.574 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: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2088.123620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.123620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.965697 (E_RNA) where: Base-Base interactions energy: -1455.203 where: short stacking energy: -634.139 Base-Backbone interact. energy: -2.603 local terms energy: -639.159652 where: bonds (distance) C4'-P energy: -99.648 bonds (distance) P-C4' energy: -125.717 flat angles C4'-P-C4' energy: -132.640 flat angles P-C4'-P energy: -92.075 tors. eta vs tors. theta energy: -189.080 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1984.130277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.130277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.915577 (E_RNA) where: Base-Base interactions energy: -1361.110 where: short stacking energy: -598.983 Base-Backbone interact. energy: -2.157 local terms energy: -627.648259 where: bonds (distance) C4'-P energy: -108.730 bonds (distance) P-C4' energy: -117.452 flat angles C4'-P-C4' energy: -137.594 flat angles P-C4'-P energy: -86.082 tors. eta vs tors. theta energy: -177.790 Dist. restrs. and SS energy: 6.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -1924.105594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.105594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.703900 (E_RNA) where: Base-Base interactions energy: -1358.764 where: short stacking energy: -599.737 Base-Backbone interact. energy: 3.108 local terms energy: -574.047804 where: bonds (distance) C4'-P energy: -103.120 bonds (distance) P-C4' energy: -106.484 flat angles C4'-P-C4' energy: -115.792 flat angles P-C4'-P energy: -81.529 tors. eta vs tors. theta energy: -167.122 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -1856.312841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.312841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.956752 (E_RNA) where: Base-Base interactions energy: -1279.592 where: short stacking energy: -558.120 Base-Backbone interact. energy: -2.998 local terms energy: -587.366880 where: bonds (distance) C4'-P energy: -113.421 bonds (distance) P-C4' energy: -106.069 flat angles C4'-P-C4' energy: -119.588 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -166.704 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: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -1733.562777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.562777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.814560 (E_RNA) where: Base-Base interactions energy: -1231.036 where: short stacking energy: -517.156 Base-Backbone interact. energy: -1.774 local terms energy: -511.004458 where: bonds (distance) C4'-P energy: -99.828 bonds (distance) P-C4' energy: -91.179 flat angles C4'-P-C4' energy: -113.559 flat angles P-C4'-P energy: -65.496 tors. eta vs tors. theta energy: -140.942 Dist. restrs. and SS energy: 10.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1600.940748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.940748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.788236 (E_RNA) where: Base-Base interactions energy: -1155.947 where: short stacking energy: -494.526 Base-Backbone interact. energy: 3.404 local terms energy: -470.244845 where: bonds (distance) C4'-P energy: -85.094 bonds (distance) P-C4' energy: -91.916 flat angles C4'-P-C4' energy: -100.733 flat angles P-C4'-P energy: -59.755 tors. eta vs tors. theta energy: -132.746 Dist. restrs. and SS energy: 21.847 (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: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2418.662379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.662379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.648338 (E_RNA) where: Base-Base interactions energy: -1684.354 where: short stacking energy: -726.993 Base-Backbone interact. energy: -1.720 local terms energy: -744.574454 where: bonds (distance) C4'-P energy: -120.554 bonds (distance) P-C4' energy: -135.657 flat angles C4'-P-C4' energy: -156.953 flat angles P-C4'-P energy: -103.736 tors. eta vs tors. theta energy: -227.675 Dist. restrs. and SS energy: 11.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -2307.092610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.092610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.884745 (E_RNA) where: Base-Base interactions energy: -1611.473 where: short stacking energy: -730.429 Base-Backbone interact. energy: -2.911 local terms energy: -698.500111 where: bonds (distance) C4'-P energy: -122.877 bonds (distance) P-C4' energy: -109.405 flat angles C4'-P-C4' energy: -151.139 flat angles P-C4'-P energy: -94.521 tors. eta vs tors. theta energy: -220.558 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: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -2231.780933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.780933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.221090 (E_RNA) where: Base-Base interactions energy: -1534.661 where: short stacking energy: -695.520 Base-Backbone interact. energy: -1.836 local terms energy: -699.723803 where: bonds (distance) C4'-P energy: -128.270 bonds (distance) P-C4' energy: -118.969 flat angles C4'-P-C4' energy: -141.296 flat angles P-C4'-P energy: -99.024 tors. eta vs tors. theta energy: -212.165 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2142.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.831626 (E_RNA) where: Base-Base interactions energy: -1505.021 where: short stacking energy: -662.247 Base-Backbone interact. energy: 0.301 local terms energy: -642.111305 where: bonds (distance) C4'-P energy: -95.822 bonds (distance) P-C4' energy: -122.473 flat angles C4'-P-C4' energy: -144.189 flat angles P-C4'-P energy: -84.587 tors. eta vs tors. theta energy: -195.040 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: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2091.557323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.557323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.439859 (E_RNA) where: Base-Base interactions energy: -1467.421 where: short stacking energy: -628.241 Base-Backbone interact. energy: -3.230 local terms energy: -627.788241 where: bonds (distance) C4'-P energy: -109.716 bonds (distance) P-C4' energy: -122.711 flat angles C4'-P-C4' energy: -130.557 flat angles P-C4'-P energy: -81.009 tors. eta vs tors. theta energy: -183.796 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: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -1999.812039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.812039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.465236 (E_RNA) where: Base-Base interactions energy: -1393.930 where: short stacking energy: -595.646 Base-Backbone interact. energy: 0.358 local terms energy: -611.892905 where: bonds (distance) C4'-P energy: -108.478 bonds (distance) P-C4' energy: -121.787 flat angles C4'-P-C4' energy: -118.165 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -174.097 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -1926.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.089671 (E_RNA) where: Base-Base interactions energy: -1364.873 where: short stacking energy: -590.525 Base-Backbone interact. energy: -2.139 local terms energy: -570.077335 where: bonds (distance) C4'-P energy: -96.009 bonds (distance) P-C4' energy: -107.946 flat angles C4'-P-C4' energy: -126.879 flat angles P-C4'-P energy: -73.511 tors. eta vs tors. theta energy: -165.732 Dist. restrs. and SS energy: 10.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -1801.176495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.176495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.247406 (E_RNA) where: Base-Base interactions energy: -1274.072 where: short stacking energy: -525.994 Base-Backbone interact. energy: 6.754 local terms energy: -542.929531 where: bonds (distance) C4'-P energy: -115.403 bonds (distance) P-C4' energy: -93.367 flat angles C4'-P-C4' energy: -125.153 flat angles P-C4'-P energy: -62.875 tors. eta vs tors. theta energy: -146.132 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -1765.206579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.206579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.337257 (E_RNA) where: Base-Base interactions energy: -1251.666 where: short stacking energy: -525.971 Base-Backbone interact. energy: 4.278 local terms energy: -525.949169 where: bonds (distance) C4'-P energy: -100.319 bonds (distance) P-C4' energy: -97.852 flat angles C4'-P-C4' energy: -126.689 flat angles P-C4'-P energy: -62.627 tors. eta vs tors. theta energy: -138.463 Dist. restrs. and SS energy: 8.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1656.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.472856 (E_RNA) where: Base-Base interactions energy: -1157.128 where: short stacking energy: -468.120 Base-Backbone interact. energy: -1.771 local terms energy: -507.573893 where: bonds (distance) C4'-P energy: -92.913 bonds (distance) P-C4' energy: -91.081 flat angles C4'-P-C4' energy: -117.610 flat angles P-C4'-P energy: -73.085 tors. eta vs tors. theta energy: -132.885 Dist. restrs. and SS energy: 10.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2407.453340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.453340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.044892 (E_RNA) where: Base-Base interactions energy: -1676.162 where: short stacking energy: -710.648 Base-Backbone interact. energy: -3.522 local terms energy: -736.361044 where: bonds (distance) C4'-P energy: -137.408 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -143.915 flat angles P-C4'-P energy: -95.093 tors. eta vs tors. theta energy: -227.285 Dist. restrs. and SS energy: 8.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -2376.471052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.471052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.884891 (E_RNA) where: Base-Base interactions energy: -1626.089 where: short stacking energy: -728.677 Base-Backbone interact. energy: 1.079 local terms energy: -756.874694 where: bonds (distance) C4'-P energy: -129.523 bonds (distance) P-C4' energy: -137.873 flat angles C4'-P-C4' energy: -156.741 flat angles P-C4'-P energy: -100.353 tors. eta vs tors. theta energy: -232.385 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: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -2229.393821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.393821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.805543 (E_RNA) where: Base-Base interactions energy: -1526.039 where: short stacking energy: -656.452 Base-Backbone interact. energy: -0.986 local terms energy: -706.780786 where: bonds (distance) C4'-P energy: -139.169 bonds (distance) P-C4' energy: -130.316 flat angles C4'-P-C4' energy: -140.661 flat angles P-C4'-P energy: -99.392 tors. eta vs tors. theta energy: -197.243 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: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2178.845018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.845018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.652241 (E_RNA) where: Base-Base interactions energy: -1520.653 where: short stacking energy: -663.182 Base-Backbone interact. energy: 7.697 local terms energy: -672.695887 where: bonds (distance) C4'-P energy: -120.727 bonds (distance) P-C4' energy: -130.864 flat angles C4'-P-C4' energy: -131.824 flat angles P-C4'-P energy: -79.958 tors. eta vs tors. theta energy: -209.323 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2092.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.214626 (E_RNA) where: Base-Base interactions energy: -1441.168 where: short stacking energy: -640.864 Base-Backbone interact. energy: -3.367 local terms energy: -654.679417 where: bonds (distance) C4'-P energy: -112.138 bonds (distance) P-C4' energy: -124.342 flat angles C4'-P-C4' energy: -147.281 flat angles P-C4'-P energy: -78.361 tors. eta vs tors. theta energy: -192.558 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -2018.905719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.905719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.492953 (E_RNA) where: Base-Base interactions energy: -1417.276 where: short stacking energy: -604.250 Base-Backbone interact. energy: -0.589 local terms energy: -606.627937 where: bonds (distance) C4'-P energy: -115.116 bonds (distance) P-C4' energy: -117.698 flat angles C4'-P-C4' energy: -120.781 flat angles P-C4'-P energy: -73.642 tors. eta vs tors. theta energy: -179.391 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: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -1919.095715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.095715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.487749 (E_RNA) where: Base-Base interactions energy: -1352.410 where: short stacking energy: -565.830 Base-Backbone interact. energy: -0.236 local terms energy: -571.841477 where: bonds (distance) C4'-P energy: -95.605 bonds (distance) P-C4' energy: -106.764 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -66.823 tors. eta vs tors. theta energy: -173.862 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: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -1805.023003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.023003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.264190 (E_RNA) where: Base-Base interactions energy: -1261.286 where: short stacking energy: -515.419 Base-Backbone interact. energy: -0.827 local terms energy: -546.151297 where: bonds (distance) C4'-P energy: -95.276 bonds (distance) P-C4' energy: -100.116 flat angles C4'-P-C4' energy: -124.097 flat angles P-C4'-P energy: -82.061 tors. eta vs tors. theta energy: -144.601 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -1745.118773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.118773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.672413 (E_RNA) where: Base-Base interactions energy: -1230.363 where: short stacking energy: -526.161 Base-Backbone interact. energy: 4.042 local terms energy: -538.351971 where: bonds (distance) C4'-P energy: -106.772 bonds (distance) P-C4' energy: -104.159 flat angles C4'-P-C4' energy: -120.795 flat angles P-C4'-P energy: -58.509 tors. eta vs tors. theta energy: -148.118 Dist. restrs. and SS energy: 19.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1664.211705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.211705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.480268 (E_RNA) where: Base-Base interactions energy: -1183.718 where: short stacking energy: -489.341 Base-Backbone interact. energy: -1.789 local terms energy: -493.973511 where: bonds (distance) C4'-P energy: -109.494 bonds (distance) P-C4' energy: -89.851 flat angles C4'-P-C4' energy: -91.413 flat angles P-C4'-P energy: -56.276 tors. eta vs tors. theta energy: -146.939 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2387.086827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.086827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.435807 (E_RNA) where: Base-Base interactions energy: -1665.542 where: short stacking energy: -724.460 Base-Backbone interact. energy: -6.584 local terms energy: -725.309577 where: bonds (distance) C4'-P energy: -126.058 bonds (distance) P-C4' energy: -130.648 flat angles C4'-P-C4' energy: -145.019 flat angles P-C4'-P energy: -99.431 tors. eta vs tors. theta energy: -224.154 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: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -2332.675277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.875241 (E_RNA) where: Base-Base interactions energy: -1602.935 where: short stacking energy: -711.150 Base-Backbone interact. energy: -2.584 local terms energy: -731.356766 where: bonds (distance) C4'-P energy: -115.356 bonds (distance) P-C4' energy: -130.738 flat angles C4'-P-C4' energy: -154.829 flat angles P-C4'-P energy: -97.463 tors. eta vs tors. theta energy: -232.971 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -2239.905257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.905257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.016458 (E_RNA) where: Base-Base interactions energy: -1550.585 where: short stacking energy: -691.863 Base-Backbone interact. energy: 2.450 local terms energy: -697.881367 where: bonds (distance) C4'-P energy: -115.918 bonds (distance) P-C4' energy: -133.024 flat angles C4'-P-C4' energy: -150.458 flat angles P-C4'-P energy: -93.223 tors. eta vs tors. theta energy: -205.258 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2158.019673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.019673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.819839 (E_RNA) where: Base-Base interactions energy: -1501.527 where: short stacking energy: -638.358 Base-Backbone interact. energy: -2.483 local terms energy: -659.810172 where: bonds (distance) C4'-P energy: -107.615 bonds (distance) P-C4' energy: -126.521 flat angles C4'-P-C4' energy: -145.235 flat angles P-C4'-P energy: -87.813 tors. eta vs tors. theta energy: -192.625 Dist. restrs. and SS energy: 5.800 (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: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2075.042255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.042255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.044453 (E_RNA) where: Base-Base interactions energy: -1441.629 where: short stacking energy: -636.682 Base-Backbone interact. energy: -1.103 local terms energy: -640.312695 where: bonds (distance) C4'-P energy: -122.410 bonds (distance) P-C4' energy: -108.580 flat angles C4'-P-C4' energy: -133.381 flat angles P-C4'-P energy: -83.812 tors. eta vs tors. theta energy: -192.130 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -1981.330457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.330457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.938277 (E_RNA) where: Base-Base interactions energy: -1397.849 where: short stacking energy: -596.052 Base-Backbone interact. energy: -2.164 local terms energy: -589.926036 where: bonds (distance) C4'-P energy: -102.447 bonds (distance) P-C4' energy: -123.027 flat angles C4'-P-C4' energy: -113.639 flat angles P-C4'-P energy: -83.228 tors. eta vs tors. theta energy: -167.585 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -1932.950642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.950642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.705945 (E_RNA) where: Base-Base interactions energy: -1344.519 where: short stacking energy: -576.349 Base-Backbone interact. energy: 2.058 local terms energy: -596.244302 where: bonds (distance) C4'-P energy: -101.350 bonds (distance) P-C4' energy: -109.965 flat angles C4'-P-C4' energy: -137.125 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -162.989 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -1820.544948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.544948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.332448 (E_RNA) where: Base-Base interactions energy: -1276.978 where: short stacking energy: -540.807 Base-Backbone interact. energy: 2.235 local terms energy: -556.590055 where: bonds (distance) C4'-P energy: -109.707 bonds (distance) P-C4' energy: -100.334 flat angles C4'-P-C4' energy: -113.709 flat angles P-C4'-P energy: -73.801 tors. eta vs tors. theta energy: -159.039 Dist. restrs. and SS energy: 10.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -1749.500246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.500246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.870822 (E_RNA) where: Base-Base interactions energy: -1234.301 where: short stacking energy: -523.995 Base-Backbone interact. energy: -2.136 local terms energy: -520.434449 where: bonds (distance) C4'-P energy: -85.585 bonds (distance) P-C4' energy: -112.177 flat angles C4'-P-C4' energy: -117.344 flat angles P-C4'-P energy: -54.957 tors. eta vs tors. theta energy: -150.371 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1577.550587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.550587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.777685 (E_RNA) where: Base-Base interactions energy: -1116.390 where: short stacking energy: -460.341 Base-Backbone interact. energy: 0.566 local terms energy: -477.953713 where: bonds (distance) C4'-P energy: -100.327 bonds (distance) P-C4' energy: -93.612 flat angles C4'-P-C4' energy: -102.449 flat angles P-C4'-P energy: -60.073 tors. eta vs tors. theta energy: -121.493 Dist. restrs. and SS energy: 16.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2406.078419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.078419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.976865 (E_RNA) where: Base-Base interactions energy: -1679.467 where: short stacking energy: -747.436 Base-Backbone interact. energy: -5.476 local terms energy: -731.034451 where: bonds (distance) C4'-P energy: -132.864 bonds (distance) P-C4' energy: -124.520 flat angles C4'-P-C4' energy: -144.085 flat angles P-C4'-P energy: -100.846 tors. eta vs tors. theta energy: -228.719 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -2339.989655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.989655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.847265 (E_RNA) where: Base-Base interactions energy: -1646.552 where: short stacking energy: -705.270 Base-Backbone interact. energy: -1.762 local terms energy: -697.533761 where: bonds (distance) C4'-P energy: -117.380 bonds (distance) P-C4' energy: -130.936 flat angles C4'-P-C4' energy: -140.036 flat angles P-C4'-P energy: -98.540 tors. eta vs tors. theta energy: -210.642 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -2206.802632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.802632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.753479 (E_RNA) where: Base-Base interactions energy: -1498.055 where: short stacking energy: -671.210 Base-Backbone interact. energy: -0.952 local terms energy: -712.746959 where: bonds (distance) C4'-P energy: -122.159 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -102.611 tors. eta vs tors. theta energy: -204.312 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: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -2163.113189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.113189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.900458 (E_RNA) where: Base-Base interactions energy: -1505.622 where: short stacking energy: -642.464 Base-Backbone interact. energy: 0.568 local terms energy: -663.846119 where: bonds (distance) C4'-P energy: -105.077 bonds (distance) P-C4' energy: -128.569 flat angles C4'-P-C4' energy: -148.539 flat angles P-C4'-P energy: -83.603 tors. eta vs tors. theta energy: -198.058 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: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2081.891653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.891653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.343626 (E_RNA) where: Base-Base interactions energy: -1446.094 where: short stacking energy: -645.758 Base-Backbone interact. energy: -2.535 local terms energy: -639.714574 where: bonds (distance) C4'-P energy: -114.722 bonds (distance) P-C4' energy: -122.363 flat angles C4'-P-C4' energy: -127.817 flat angles P-C4'-P energy: -84.364 tors. eta vs tors. theta energy: -190.448 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -1992.621881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.621881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.454476 (E_RNA) where: Base-Base interactions energy: -1407.904 where: short stacking energy: -581.039 Base-Backbone interact. energy: 1.165 local terms energy: -591.715423 where: bonds (distance) C4'-P energy: -75.826 bonds (distance) P-C4' energy: -116.917 flat angles C4'-P-C4' energy: -139.396 flat angles P-C4'-P energy: -73.795 tors. eta vs tors. theta energy: -185.781 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -1906.073471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.073471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.667687 (E_RNA) where: Base-Base interactions energy: -1327.258 where: short stacking energy: -586.489 Base-Backbone interact. energy: 4.494 local terms energy: -587.904019 where: bonds (distance) C4'-P energy: -101.358 bonds (distance) P-C4' energy: -106.594 flat angles C4'-P-C4' energy: -126.022 flat angles P-C4'-P energy: -85.560 tors. eta vs tors. theta energy: -168.370 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: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -1855.776380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.776380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.333144 (E_RNA) where: Base-Base interactions energy: -1329.418 where: short stacking energy: -553.755 Base-Backbone interact. energy: -2.456 local terms energy: -539.459675 where: bonds (distance) C4'-P energy: -101.907 bonds (distance) P-C4' energy: -86.758 flat angles C4'-P-C4' energy: -119.132 flat angles P-C4'-P energy: -62.502 tors. eta vs tors. theta energy: -169.161 Dist. restrs. and SS energy: 15.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -1772.792760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.792760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.670555 (E_RNA) where: Base-Base interactions energy: -1245.600 where: short stacking energy: -505.298 Base-Backbone interact. energy: 0.480 local terms energy: -540.549877 where: bonds (distance) C4'-P energy: -100.309 bonds (distance) P-C4' energy: -102.106 flat angles C4'-P-C4' energy: -111.257 flat angles P-C4'-P energy: -77.318 tors. eta vs tors. theta energy: -149.559 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1625.821264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.821264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.271881 (E_RNA) where: Base-Base interactions energy: -1133.311 where: short stacking energy: -466.170 Base-Backbone interact. energy: -1.644 local terms energy: -503.316882 where: bonds (distance) C4'-P energy: -88.136 bonds (distance) P-C4' energy: -111.367 flat angles C4'-P-C4' energy: -98.451 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -145.209 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2392.650909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.650909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.532830 (E_RNA) where: Base-Base interactions energy: -1692.113 where: short stacking energy: -747.561 Base-Backbone interact. energy: -1.873 local terms energy: -710.546718 where: bonds (distance) C4'-P energy: -133.850 bonds (distance) P-C4' energy: -115.119 flat angles C4'-P-C4' energy: -151.642 flat angles P-C4'-P energy: -83.070 tors. eta vs tors. theta energy: -226.866 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: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -2306.304787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.304787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.871265 (E_RNA) where: Base-Base interactions energy: -1604.323 where: short stacking energy: -724.580 Base-Backbone interact. energy: -2.706 local terms energy: -705.842248 where: bonds (distance) C4'-P energy: -120.289 bonds (distance) P-C4' energy: -125.890 flat angles C4'-P-C4' energy: -144.700 flat angles P-C4'-P energy: -93.941 tors. eta vs tors. theta energy: -221.022 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: 3, replica: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -2208.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.944396 (E_RNA) where: Base-Base interactions energy: -1505.230 where: short stacking energy: -642.786 Base-Backbone interact. energy: -1.257 local terms energy: -707.456844 where: bonds (distance) C4'-P energy: -137.422 bonds (distance) P-C4' energy: -130.250 flat angles C4'-P-C4' energy: -139.519 flat angles P-C4'-P energy: -102.111 tors. eta vs tors. theta energy: -198.155 Dist. restrs. and SS energy: 5.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -2144.199245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.199245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.171769 (E_RNA) where: Base-Base interactions energy: -1469.063 where: short stacking energy: -655.357 Base-Backbone interact. energy: -1.383 local terms energy: -681.726030 where: bonds (distance) C4'-P energy: -121.099 bonds (distance) P-C4' energy: -118.277 flat angles C4'-P-C4' energy: -147.201 flat angles P-C4'-P energy: -94.885 tors. eta vs tors. theta energy: -200.264 Dist. restrs. and SS energy: 7.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2087.342270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.342270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.978132 (E_RNA) where: Base-Base interactions energy: -1449.403 where: short stacking energy: -626.379 Base-Backbone interact. energy: 3.350 local terms energy: -648.925026 where: bonds (distance) C4'-P energy: -123.147 bonds (distance) P-C4' energy: -109.763 flat angles C4'-P-C4' energy: -139.048 flat angles P-C4'-P energy: -90.980 tors. eta vs tors. theta energy: -185.987 Dist. restrs. and SS energy: 7.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -1977.175776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.175776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.547396 (E_RNA) where: Base-Base interactions energy: -1355.661 where: short stacking energy: -589.013 Base-Backbone interact. energy: -2.453 local terms energy: -624.433391 where: bonds (distance) C4'-P energy: -110.842 bonds (distance) P-C4' energy: -125.460 flat angles C4'-P-C4' energy: -134.895 flat angles P-C4'-P energy: -89.150 tors. eta vs tors. theta energy: -164.086 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: 7, replica: 9 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1931.296419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.296419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.913175 (E_RNA) where: Base-Base interactions energy: -1350.008 where: short stacking energy: -577.248 Base-Backbone interact. energy: -2.606 local terms energy: -583.298317 where: bonds (distance) C4'-P energy: -107.437 bonds (distance) P-C4' energy: -83.156 flat angles C4'-P-C4' energy: -139.533 flat angles P-C4'-P energy: -80.741 tors. eta vs tors. theta energy: -172.431 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: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -1941.104015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.104015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.657656 (E_RNA) where: Base-Base interactions energy: -1376.785 where: short stacking energy: -596.739 Base-Backbone interact. energy: 1.744 local terms energy: -580.616089 where: bonds (distance) C4'-P energy: -99.685 bonds (distance) P-C4' energy: -118.758 flat angles C4'-P-C4' energy: -126.736 flat angles P-C4'-P energy: -66.772 tors. eta vs tors. theta energy: -168.665 Dist. restrs. and SS energy: 14.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -1721.389345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.389345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.053436 (E_RNA) where: Base-Base interactions energy: -1230.685 where: short stacking energy: -515.075 Base-Backbone interact. energy: -0.089 local terms energy: -511.278663 where: bonds (distance) C4'-P energy: -82.905 bonds (distance) P-C4' energy: -99.045 flat angles C4'-P-C4' energy: -121.369 flat angles P-C4'-P energy: -65.807 tors. eta vs tors. theta energy: -142.154 Dist. restrs. and SS energy: 20.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1658.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.036811 (E_RNA) where: Base-Base interactions energy: -1138.596 where: short stacking energy: -482.868 Base-Backbone interact. energy: 1.268 local terms energy: -534.708173 where: bonds (distance) C4'-P energy: -104.392 bonds (distance) P-C4' energy: -94.999 flat angles C4'-P-C4' energy: -122.713 flat angles P-C4'-P energy: -72.918 tors. eta vs tors. theta energy: -139.686 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2381.238688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.238688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.157150 (E_RNA) where: Base-Base interactions energy: -1660.865 where: short stacking energy: -722.291 Base-Backbone interact. energy: -4.387 local terms energy: -724.905600 where: bonds (distance) C4'-P energy: -122.764 bonds (distance) P-C4' energy: -129.431 flat angles C4'-P-C4' energy: -155.394 flat angles P-C4'-P energy: -99.993 tors. eta vs tors. theta energy: -217.324 Dist. restrs. and SS energy: 8.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -2325.250697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.250697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.176538 (E_RNA) where: Base-Base interactions energy: -1614.688 where: short stacking energy: -741.673 Base-Backbone interact. energy: -1.588 local terms energy: -717.900599 where: bonds (distance) C4'-P energy: -117.879 bonds (distance) P-C4' energy: -127.029 flat angles C4'-P-C4' energy: -154.347 flat angles P-C4'-P energy: -99.376 tors. eta vs tors. theta energy: -219.270 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -2211.997740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.997740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.501807 (E_RNA) where: Base-Base interactions energy: -1516.527 where: short stacking energy: -666.135 Base-Backbone interact. energy: 0.581 local terms energy: -699.555276 where: bonds (distance) C4'-P energy: -122.060 bonds (distance) P-C4' energy: -132.284 flat angles C4'-P-C4' energy: -142.716 flat angles P-C4'-P energy: -94.227 tors. eta vs tors. theta energy: -208.268 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: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2117.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.132212 (E_RNA) where: Base-Base interactions energy: -1465.504 where: short stacking energy: -655.611 Base-Backbone interact. energy: -1.403 local terms energy: -656.224831 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -117.015 flat angles C4'-P-C4' energy: -143.492 flat angles P-C4'-P energy: -93.533 tors. eta vs tors. theta energy: -186.238 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: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2117.809580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.809580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.253628 (E_RNA) where: Base-Base interactions energy: -1477.844 where: short stacking energy: -663.737 Base-Backbone interact. energy: 1.895 local terms energy: -648.304338 where: bonds (distance) C4'-P energy: -101.042 bonds (distance) P-C4' energy: -113.941 flat angles C4'-P-C4' energy: -139.606 flat angles P-C4'-P energy: -101.626 tors. eta vs tors. theta energy: -192.089 Dist. restrs. and SS energy: 6.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1972.765809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.765809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.251195 (E_RNA) where: Base-Base interactions energy: -1386.413 where: short stacking energy: -587.626 Base-Backbone interact. energy: 0.875 local terms energy: -590.713197 where: bonds (distance) C4'-P energy: -101.094 bonds (distance) P-C4' energy: -98.131 flat angles C4'-P-C4' energy: -126.216 flat angles P-C4'-P energy: -91.020 tors. eta vs tors. theta energy: -174.252 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: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1891.451751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.451751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.110207 (E_RNA) where: Base-Base interactions energy: -1350.285 where: short stacking energy: -564.712 Base-Backbone interact. energy: 1.513 local terms energy: -555.337811 where: bonds (distance) C4'-P energy: -113.467 bonds (distance) P-C4' energy: -97.406 flat angles C4'-P-C4' energy: -120.003 flat angles P-C4'-P energy: -59.966 tors. eta vs tors. theta energy: -164.497 Dist. restrs. and SS energy: 12.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -1860.509478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.509478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.078583 (E_RNA) where: Base-Base interactions energy: -1308.223 where: short stacking energy: -553.581 Base-Backbone interact. energy: -1.378 local terms energy: -559.477055 where: bonds (distance) C4'-P energy: -83.970 bonds (distance) P-C4' energy: -108.160 flat angles C4'-P-C4' energy: -131.115 flat angles P-C4'-P energy: -77.124 tors. eta vs tors. theta energy: -159.107 Dist. restrs. and SS energy: 8.569 (S_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: 498 Temperature: 1.300000 Total energy: -1694.365468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.365468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.203053 (E_RNA) where: Base-Base interactions energy: -1184.266 where: short stacking energy: -481.112 Base-Backbone interact. energy: -1.112 local terms energy: -522.825129 where: bonds (distance) C4'-P energy: -97.305 bonds (distance) P-C4' energy: -101.812 flat angles C4'-P-C4' energy: -112.698 flat angles P-C4'-P energy: -78.424 tors. eta vs tors. theta energy: -132.585 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: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1685.830412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.830412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.321559 (E_RNA) where: Base-Base interactions energy: -1192.504 where: short stacking energy: -501.571 Base-Backbone interact. energy: 3.196 local terms energy: -510.013558 where: bonds (distance) C4'-P energy: -97.676 bonds (distance) P-C4' energy: -115.232 flat angles C4'-P-C4' energy: -104.409 flat angles P-C4'-P energy: -60.272 tors. eta vs tors. theta energy: -132.424 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2361.813540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.813540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.594658 (E_RNA) where: Base-Base interactions energy: -1641.800 where: short stacking energy: -721.751 Base-Backbone interact. energy: -0.208 local terms energy: -731.586718 where: bonds (distance) C4'-P energy: -138.205 bonds (distance) P-C4' energy: -127.404 flat angles C4'-P-C4' energy: -148.560 flat angles P-C4'-P energy: -104.779 tors. eta vs tors. theta energy: -212.638 Dist. restrs. and SS energy: 11.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -2335.546751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.546751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.089632 (E_RNA) where: Base-Base interactions energy: -1613.150 where: short stacking energy: -732.998 Base-Backbone interact. energy: -2.783 local terms energy: -729.156841 where: bonds (distance) C4'-P energy: -112.172 bonds (distance) P-C4' energy: -138.614 flat angles C4'-P-C4' energy: -152.089 flat angles P-C4'-P energy: -106.587 tors. eta vs tors. theta energy: -219.694 Dist. restrs. and SS energy: 9.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -2235.790315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.790315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.230574 (E_RNA) where: Base-Base interactions energy: -1539.023 where: short stacking energy: -672.660 Base-Backbone interact. energy: -2.480 local terms energy: -699.727622 where: bonds (distance) C4'-P energy: -104.034 bonds (distance) P-C4' energy: -114.576 flat angles C4'-P-C4' energy: -152.931 flat angles P-C4'-P energy: -103.334 tors. eta vs tors. theta energy: -224.852 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: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2116.578779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.578779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.117331 (E_RNA) where: Base-Base interactions energy: -1473.287 where: short stacking energy: -633.723 Base-Backbone interact. energy: -0.853 local terms energy: -646.977621 where: bonds (distance) C4'-P energy: -103.535 bonds (distance) P-C4' energy: -122.743 flat angles C4'-P-C4' energy: -140.582 flat angles P-C4'-P energy: -83.779 tors. eta vs tors. theta energy: -196.338 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: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -2100.191580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.191580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.070868 (E_RNA) where: Base-Base interactions energy: -1452.135 where: short stacking energy: -633.980 Base-Backbone interact. energy: 0.895 local terms energy: -654.830445 where: bonds (distance) C4'-P energy: -105.292 bonds (distance) P-C4' energy: -138.692 flat angles C4'-P-C4' energy: -135.131 flat angles P-C4'-P energy: -86.981 tors. eta vs tors. theta energy: -188.734 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: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -2007.020093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.020093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.682910 (E_RNA) where: Base-Base interactions energy: -1385.438 where: short stacking energy: -593.443 Base-Backbone interact. energy: -1.921 local terms energy: -624.324082 where: bonds (distance) C4'-P energy: -122.261 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -124.548 flat angles P-C4'-P energy: -70.931 tors. eta vs tors. theta energy: -178.731 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -1871.263050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.263050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.570629 (E_RNA) where: Base-Base interactions energy: -1324.949 where: short stacking energy: -559.194 Base-Backbone interact. energy: 3.289 local terms energy: -561.910580 where: bonds (distance) C4'-P energy: -96.950 bonds (distance) P-C4' energy: -97.454 flat angles C4'-P-C4' energy: -126.369 flat angles P-C4'-P energy: -83.232 tors. eta vs tors. theta energy: -157.905 Dist. restrs. and SS energy: 12.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -1901.254035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.254035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.164705 (E_RNA) where: Base-Base interactions energy: -1324.327 where: short stacking energy: -567.781 Base-Backbone interact. energy: -2.196 local terms energy: -581.641944 where: bonds (distance) C4'-P energy: -96.091 bonds (distance) P-C4' energy: -109.995 flat angles C4'-P-C4' energy: -124.087 flat angles P-C4'-P energy: -72.388 tors. eta vs tors. theta energy: -179.081 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -1719.756744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.756744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.108996 (E_RNA) where: Base-Base interactions energy: -1213.171 where: short stacking energy: -483.688 Base-Backbone interact. energy: 0.529 local terms energy: -522.466836 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -118.830 flat angles C4'-P-C4' energy: -109.398 flat angles P-C4'-P energy: -60.725 tors. eta vs tors. theta energy: -136.065 Dist. restrs. and SS energy: 15.352 (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: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1683.899587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.899587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.865087 (E_RNA) where: Base-Base interactions energy: -1173.950 where: short stacking energy: -512.444 Base-Backbone interact. energy: -0.079 local terms energy: -519.836098 where: bonds (distance) C4'-P energy: -87.882 bonds (distance) P-C4' energy: -112.251 flat angles C4'-P-C4' energy: -122.686 flat angles P-C4'-P energy: -61.820 tors. eta vs tors. theta energy: -135.197 Dist. restrs. and SS energy: 9.966 (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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2380.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.006199 (E_RNA) where: Base-Base interactions energy: -1629.643 where: short stacking energy: -734.094 Base-Backbone interact. energy: -1.468 local terms energy: -757.895941 where: bonds (distance) C4'-P energy: -136.047 bonds (distance) P-C4' energy: -142.706 flat angles C4'-P-C4' energy: -158.967 flat angles P-C4'-P energy: -98.828 tors. eta vs tors. theta energy: -221.348 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -2307.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.127082 (E_RNA) where: Base-Base interactions energy: -1609.886 where: short stacking energy: -703.412 Base-Backbone interact. energy: -0.216 local terms energy: -707.024897 where: bonds (distance) C4'-P energy: -130.145 bonds (distance) P-C4' energy: -121.838 flat angles C4'-P-C4' energy: -150.499 flat angles P-C4'-P energy: -97.770 tors. eta vs tors. theta energy: -206.773 Dist. restrs. and SS energy: 10.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -2268.832665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.832665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.359623 (E_RNA) where: Base-Base interactions energy: -1563.310 where: short stacking energy: -727.921 Base-Backbone interact. energy: 2.655 local terms energy: -712.704447 where: bonds (distance) C4'-P energy: -118.476 bonds (distance) P-C4' energy: -114.122 flat angles C4'-P-C4' energy: -153.603 flat angles P-C4'-P energy: -102.656 tors. eta vs tors. theta energy: -223.847 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -2107.999812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.999812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.241409 (E_RNA) where: Base-Base interactions energy: -1483.043 where: short stacking energy: -655.996 Base-Backbone interact. energy: 0.234 local terms energy: -629.431737 where: bonds (distance) C4'-P energy: -99.577 bonds (distance) P-C4' energy: -99.232 flat angles C4'-P-C4' energy: -145.231 flat angles P-C4'-P energy: -84.079 tors. eta vs tors. theta energy: -201.313 Dist. restrs. and SS energy: 4.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2085.759068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.759068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.072569 (E_RNA) where: Base-Base interactions energy: -1420.766 where: short stacking energy: -621.894 Base-Backbone interact. energy: -2.115 local terms energy: -667.191222 where: bonds (distance) C4'-P energy: -118.864 bonds (distance) P-C4' energy: -119.698 flat angles C4'-P-C4' energy: -146.879 flat angles P-C4'-P energy: -87.159 tors. eta vs tors. theta energy: -194.592 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: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1993.321841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.321841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.991495 (E_RNA) where: Base-Base interactions energy: -1385.911 where: short stacking energy: -600.296 Base-Backbone interact. energy: 1.486 local terms energy: -613.565876 where: bonds (distance) C4'-P energy: -96.387 bonds (distance) P-C4' energy: -125.262 flat angles C4'-P-C4' energy: -128.036 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -182.406 Dist. restrs. and SS energy: 4.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1959.849274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.849274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.714656 (E_RNA) where: Base-Base interactions energy: -1377.896 where: short stacking energy: -553.543 Base-Backbone interact. energy: 1.587 local terms energy: -596.405532 where: bonds (distance) C4'-P energy: -98.463 bonds (distance) P-C4' energy: -114.723 flat angles C4'-P-C4' energy: -126.279 flat angles P-C4'-P energy: -84.718 tors. eta vs tors. theta energy: -172.222 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: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -1834.452240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.452240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.067724 (E_RNA) where: Base-Base interactions energy: -1298.516 where: short stacking energy: -542.615 Base-Backbone interact. energy: -1.410 local terms energy: -545.142623 where: bonds (distance) C4'-P energy: -92.443 bonds (distance) P-C4' energy: -102.212 flat angles C4'-P-C4' energy: -125.180 flat angles P-C4'-P energy: -79.240 tors. eta vs tors. theta energy: -146.068 Dist. restrs. and SS energy: 10.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -1699.012932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.012932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.836799 (E_RNA) where: Base-Base interactions energy: -1201.455 where: short stacking energy: -489.860 Base-Backbone interact. energy: 3.301 local terms energy: -518.683422 where: bonds (distance) C4'-P energy: -120.064 bonds (distance) P-C4' energy: -118.101 flat angles C4'-P-C4' energy: -100.032 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -117.573 Dist. restrs. and SS energy: 17.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1635.690425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.690425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.465017 (E_RNA) where: Base-Base interactions energy: -1165.112 where: short stacking energy: -470.049 Base-Backbone interact. energy: -0.312 local terms energy: -484.040812 where: bonds (distance) C4'-P energy: -87.359 bonds (distance) P-C4' energy: -76.988 flat angles C4'-P-C4' energy: -108.203 flat angles P-C4'-P energy: -77.893 tors. eta vs tors. theta energy: -133.599 Dist. restrs. and SS energy: 13.775 (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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2382.324019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.324019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.436505 (E_RNA) where: Base-Base interactions energy: -1670.045 where: short stacking energy: -751.118 Base-Backbone interact. energy: -0.873 local terms energy: -719.518579 where: bonds (distance) C4'-P energy: -115.587 bonds (distance) P-C4' energy: -127.084 flat angles C4'-P-C4' energy: -149.342 flat angles P-C4'-P energy: -102.063 tors. eta vs tors. theta energy: -225.444 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -2324.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.871436 (E_RNA) where: Base-Base interactions energy: -1645.838 where: short stacking energy: -720.901 Base-Backbone interact. energy: -1.960 local terms energy: -689.073184 where: bonds (distance) C4'-P energy: -113.312 bonds (distance) P-C4' energy: -128.742 flat angles C4'-P-C4' energy: -145.943 flat angles P-C4'-P energy: -87.002 tors. eta vs tors. theta energy: -214.074 Dist. restrs. and SS energy: 12.709 (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: 501 Temperature: 1.000000 Total energy: -2248.997342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.997342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.704776 (E_RNA) where: Base-Base interactions energy: -1557.420 where: short stacking energy: -699.018 Base-Backbone interact. energy: -1.088 local terms energy: -696.197225 where: bonds (distance) C4'-P energy: -122.559 bonds (distance) P-C4' energy: -123.908 flat angles C4'-P-C4' energy: -144.016 flat angles P-C4'-P energy: -92.182 tors. eta vs tors. theta energy: -213.532 Dist. restrs. and SS energy: 5.707 (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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2117.300246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.300246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.237806 (E_RNA) where: Base-Base interactions energy: -1462.364 where: short stacking energy: -639.711 Base-Backbone interact. energy: -1.403 local terms energy: -659.470322 where: bonds (distance) C4'-P energy: -115.561 bonds (distance) P-C4' energy: -121.119 flat angles C4'-P-C4' energy: -138.790 flat angles P-C4'-P energy: -97.792 tors. eta vs tors. theta energy: -186.209 Dist. restrs. and SS energy: 5.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -2054.100624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.100624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.985604 (E_RNA) where: Base-Base interactions energy: -1440.353 where: short stacking energy: -658.735 Base-Backbone interact. energy: -1.701 local terms energy: -615.931285 where: bonds (distance) C4'-P energy: -116.129 bonds (distance) P-C4' energy: -113.248 flat angles C4'-P-C4' energy: -125.291 flat angles P-C4'-P energy: -65.261 tors. eta vs tors. theta energy: -196.002 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1983.297160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.297160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.836646 (E_RNA) where: Base-Base interactions energy: -1383.546 where: short stacking energy: -601.561 Base-Backbone interact. energy: -2.514 local terms energy: -602.776422 where: bonds (distance) C4'-P energy: -96.688 bonds (distance) P-C4' energy: -105.909 flat angles C4'-P-C4' energy: -134.422 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -193.460 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -1980.668534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.668534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.610540 (E_RNA) where: Base-Base interactions energy: -1382.844 where: short stacking energy: -576.359 Base-Backbone interact. energy: -4.098 local terms energy: -605.668745 where: bonds (distance) C4'-P energy: -124.792 bonds (distance) P-C4' energy: -104.757 flat angles C4'-P-C4' energy: -124.841 flat angles P-C4'-P energy: -77.976 tors. eta vs tors. theta energy: -173.303 Dist. restrs. and SS energy: 11.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -1821.447588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.447588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.207894 (E_RNA) where: Base-Base interactions energy: -1287.496 where: short stacking energy: -536.903 Base-Backbone interact. energy: 2.801 local terms energy: -554.512936 where: bonds (distance) C4'-P energy: -97.430 bonds (distance) P-C4' energy: -111.790 flat angles C4'-P-C4' energy: -130.701 flat angles P-C4'-P energy: -61.366 tors. eta vs tors. theta energy: -153.226 Dist. restrs. and SS energy: 17.760 (S_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: 501 Temperature: 1.300000 Total energy: -1679.916961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.916961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.199193 (E_RNA) where: Base-Base interactions energy: -1191.224 where: short stacking energy: -518.533 Base-Backbone interact. energy: -0.730 local terms energy: -507.246008 where: bonds (distance) C4'-P energy: -92.147 bonds (distance) P-C4' energy: -96.350 flat angles C4'-P-C4' energy: -108.375 flat angles P-C4'-P energy: -70.445 tors. eta vs tors. theta energy: -139.928 Dist. restrs. and SS energy: 19.282 (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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1612.945107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.945107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.412085 (E_RNA) where: Base-Base interactions energy: -1116.058 where: short stacking energy: -472.932 Base-Backbone interact. energy: -0.404 local terms energy: -508.949639 where: bonds (distance) C4'-P energy: -112.747 bonds (distance) P-C4' energy: -111.429 flat angles C4'-P-C4' energy: -112.560 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -119.179 Dist. restrs. and SS energy: 12.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 105521487 moves confirmed later: 115463159 all moves confirmed: 220984646 percent of confirmed moves: 27.623081 current total energy: -2291.972450 recalc. total energy: -2291.972450 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 96831163 moves confirmed later: 104397729 all moves confirmed: 201228892 percent of confirmed moves: 25.153612 current total energy: -2212.285520 recalc. total energy: -2212.285520 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 100097251 moves confirmed later: 108430072 all moves confirmed: 208527323 percent of confirmed moves: 26.065915 current total energy: -2182.634313 recalc. total energy: -2182.634313 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 93990040 moves confirmed later: 100586634 all moves confirmed: 194576674 percent of confirmed moves: 24.322084 current total energy: -2010.853927 recalc. total energy: -2010.853927 replica 5 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 110680799 moves confirmed later: 122297577 all moves confirmed: 232978376 percent of confirmed moves: 29.122297 current total energy: -1912.836172 recalc. total energy: -1912.836172 replica 2 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 121137824 moves confirmed later: 135801822 all moves confirmed: 256939646 percent of confirmed moves: 32.117456 current total energy: -1846.855737 recalc. total energy: -1846.855737 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 97306030 moves confirmed later: 104941219 all moves confirmed: 202247249 percent of confirmed moves: 25.280906 current total energy: -1873.933194 recalc. total energy: -1873.933194 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 113481015 moves confirmed later: 126064053 all moves confirmed: 239545068 percent of confirmed moves: 29.943133 current total energy: -1666.354168 recalc. total energy: -1666.354168 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 129357931 moves confirmed later: 145483750 all moves confirmed: 274841681 percent of confirmed moves: 34.355210 current total energy: -1464.326551 recalc. total energy: -1464.326551 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 115906002 moves confirmed later: 129264138 all moves confirmed: 245170140 percent of confirmed moves: 30.646268 current total energy: -1475.137307 recalc. total energy: -1475.137307 out arg RESULTS//1/sli-260-84803164_01 Time of doing 8000000 iterations: 41997.488 seconds