SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Viral_RNA_Psedoknot-859977c2/inputs/seq.fa: 1 curr_seq: _AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AUUUCCGCGACCUGCCUACCGUCUACCUGGUCUCGGCCAUCUUUCCGCGAGCGCGAGGAAAGCGAACUGGGCUGCGAGUUGCUGGCCGGCGGUCGCGUUUUCCACUGCGACCACAUCCCGCUCCUGCUCAUCGUCACGCCCGUGGUCUUUGACCCUCAGUUUACGCGCCAUGCCGUCUCUACCGUGUUAGACCGUUGGAGUCGCGACCUGUCCCGCAAGACGAACCUACCGAU 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 233 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: 1170 n_atoms_counter: 1170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....((((((...((.((.((((((.((((..((((.((....(((((((..((((((((...((.(((((((((...((.(((.((.((((((((.....)).))))))....)).)))...))...))).)).))))))...))))...)))).)))..))))..)))))).....)))).).))))).)).)).))))))...((((......))))............_ nucl1: 96, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 95, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 94, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 93, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 92, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 90, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 89, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 87, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 86, chain1: 0, <---> nucl2: 116, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 116 nucl1: 84, chain1: 0, <---> nucl2: 118, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 84, chainIndex_2: 0, nuclIndex_2: 118 nucl1: 83, chain1: 0, <---> nucl2: 119, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 119 nucl1: 82, chain1: 0, <---> nucl2: 120, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 120 nucl1: 80, chain1: 0, <---> nucl2: 124, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 124 nucl1: 79, chain1: 0, <---> nucl2: 125, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 125 nucl1: 75, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 74, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 74, chainIndex_2: 0, nuclIndex_2: 130 nucl1: 73, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 73, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 72, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 72, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 71, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 71, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 70, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 70, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 69, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 69, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 68, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 67, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 65, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 64, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 64, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 60, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 59, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 58, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 57, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 56, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 55, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 54, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 53, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 50, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 49, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 48, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 47, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 46, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 45, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 44, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 39, chain1: 0, <---> nucl2: 168, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 39, chainIndex_2: 0, nuclIndex_2: 168 nucl1: 38, chain1: 0, <---> nucl2: 169, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 169 nucl1: 36, chain1: 0, <---> nucl2: 170, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 170 nucl1: 35, chain1: 0, <---> nucl2: 171, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 171 nucl1: 34, chain1: 0, <---> nucl2: 172, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 172 nucl1: 33, chain1: 0, <---> nucl2: 173, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 33, chainIndex_2: 0, nuclIndex_2: 173 nucl1: 30, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 29, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 28, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 27, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 25, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 24, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 23, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 22, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 22, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 21, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 20, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 18, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 17, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 15, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 14, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 10, chain1: 0, <---> nucl2: 198, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 198 nucl1: 9, chain1: 0, <---> nucl2: 199, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 199 nucl1: 8, chain1: 0, <---> nucl2: 200, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 200 nucl1: 7, chain1: 0, <---> nucl2: 201, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 201 nucl1: 6, chain1: 0, <---> nucl2: 202, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 202 nucl1: 5, chain1: 0, <---> nucl2: 203, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 203 nucl1: 210, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 209, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 208, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 207, chain1: 0, <---> nucl2: 220, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 220 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 233.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 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: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (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: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (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: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (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: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 13835.155890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 13835.155890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.643153 (E_RNA) where: Base-Base interactions energy: -8.825 where: short stacking energy: -8.825 Base-Backbone interact. energy: -0.000 local terms energy: -906.818311 where: bonds (distance) C4'-P energy: -226.378 bonds (distance) P-C4' energy: -209.349 flat angles C4'-P-C4' energy: -171.074 flat angles P-C4'-P energy: -195.691 tors. eta vs tors. theta energy: -104.327 Dist. restrs. and SS energy: 14750.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: 8304.123233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 8304.123233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.476188 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -378.604 Base-Backbone interact. energy: -0.268 local terms energy: -570.324275 where: bonds (distance) C4'-P energy: -133.084 bonds (distance) P-C4' energy: -130.436 flat angles C4'-P-C4' energy: -134.593 flat angles P-C4'-P energy: -76.927 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: 9254.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: 7320.322767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7320.322767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.660801 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -361.991 Base-Backbone interact. energy: -0.672 local terms energy: -548.149455 where: bonds (distance) C4'-P energy: -125.092 bonds (distance) P-C4' energy: -129.093 flat angles C4'-P-C4' energy: -122.749 flat angles P-C4'-P energy: -79.646 tors. eta vs tors. theta energy: -91.569 Dist. restrs. and SS energy: 8238.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: 6626.967283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6626.967283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.881673 (E_RNA) where: Base-Base interactions energy: -289.980 where: short stacking energy: -290.623 Base-Backbone interact. energy: -0.417 local terms energy: -493.484914 where: bonds (distance) C4'-P energy: -113.819 bonds (distance) P-C4' energy: -124.782 flat angles C4'-P-C4' energy: -127.091 flat angles P-C4'-P energy: -54.520 tors. eta vs tors. theta energy: -73.274 Dist. restrs. and SS energy: 7410.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: 5761.707060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5761.707060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.690276 (E_RNA) where: Base-Base interactions energy: -285.429 where: short stacking energy: -275.791 Base-Backbone interact. energy: 1.606 local terms energy: -455.867530 where: bonds (distance) C4'-P energy: -130.871 bonds (distance) P-C4' energy: -131.071 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -62.992 Dist. restrs. and SS energy: 6501.397 (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: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: 5180.339768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5180.339768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.293279 (E_RNA) where: Base-Base interactions energy: -285.832 where: short stacking energy: -284.230 Base-Backbone interact. energy: 2.126 local terms energy: -463.587160 where: bonds (distance) C4'-P energy: -124.126 bonds (distance) P-C4' energy: -105.975 flat angles C4'-P-C4' energy: -95.951 flat angles P-C4'-P energy: -70.462 tors. eta vs tors. theta energy: -67.073 Dist. restrs. and SS energy: 5927.633 (S_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: 1.221429 Total energy: 5237.819005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 5237.819005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.797465 (E_RNA) where: Base-Base interactions energy: -246.485 where: short stacking energy: -228.401 Base-Backbone interact. energy: -0.328 local terms energy: -441.984489 where: bonds (distance) C4'-P energy: -124.408 bonds (distance) P-C4' energy: -127.951 flat angles C4'-P-C4' energy: -97.427 flat angles P-C4'-P energy: -47.493 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 5926.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: 2633.447246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2633.447246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740703 (E_RNA) where: Base-Base interactions energy: -184.072 where: short stacking energy: -177.349 Base-Backbone interact. energy: 5.558 local terms energy: -375.226913 where: bonds (distance) C4'-P energy: -117.652 bonds (distance) P-C4' energy: -120.567 flat angles C4'-P-C4' energy: -82.496 flat angles P-C4'-P energy: -50.267 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 3187.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: 2668.966737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 2668.966737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.312585 (E_RNA) where: Base-Base interactions energy: -166.571 where: short stacking energy: -157.008 Base-Backbone interact. energy: 3.965 local terms energy: -334.706875 where: bonds (distance) C4'-P energy: -113.398 bonds (distance) P-C4' energy: -119.940 flat angles C4'-P-C4' energy: -77.479 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 3166.279 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: 1799.473020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1799.473020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.462473 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -433.809 Base-Backbone interact. energy: 4.294 local terms energy: -622.085366 where: bonds (distance) C4'-P energy: -143.052 bonds (distance) P-C4' energy: -140.294 flat angles C4'-P-C4' energy: -148.933 flat angles P-C4'-P energy: -88.786 tors. eta vs tors. theta energy: -101.021 Dist. restrs. and SS energy: 2862.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: 328.528585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 328.528585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.305669 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -298.906 Base-Backbone interact. energy: -1.029 local terms energy: -488.245617 where: bonds (distance) C4'-P energy: -126.166 bonds (distance) P-C4' energy: -136.842 flat angles C4'-P-C4' energy: -122.546 flat angles P-C4'-P energy: -50.650 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 1177.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: 852.056919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 852.056919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.453927 (E_RNA) where: Base-Base interactions energy: -398.282 where: short stacking energy: -321.099 Base-Backbone interact. energy: -1.426 local terms energy: -513.745763 where: bonds (distance) C4'-P energy: -119.091 bonds (distance) P-C4' energy: -136.177 flat angles C4'-P-C4' energy: -122.739 flat angles P-C4'-P energy: -74.203 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: 1765.511 (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: 3 Temperature: 1.092857 Total energy: -384.496395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.496395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.799948 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -283.699 Base-Backbone interact. energy: 0.403 local terms energy: -487.165353 where: bonds (distance) C4'-P energy: -128.525 bonds (distance) P-C4' energy: -130.973 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -63.896 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 507.304 (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: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -385.271156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.554345 (E_RNA) where: Base-Base interactions energy: -386.842 where: short stacking energy: -257.702 Base-Backbone interact. energy: 10.874 local terms energy: -423.586314 where: bonds (distance) C4'-P energy: -113.282 bonds (distance) P-C4' energy: -106.352 flat angles C4'-P-C4' energy: -80.523 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 414.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -362.819842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.862917 (E_RNA) where: Base-Base interactions energy: -302.891 where: short stacking energy: -199.702 Base-Backbone interact. energy: -2.661 local terms energy: -447.311642 where: bonds (distance) C4'-P energy: -119.773 bonds (distance) P-C4' energy: -129.668 flat angles C4'-P-C4' energy: -96.856 flat angles P-C4'-P energy: -82.796 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 390.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.285714 Total energy: 84.816127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 84.816127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.732384 (E_RNA) where: Base-Base interactions energy: -255.022 where: short stacking energy: -182.278 Base-Backbone interact. energy: 3.157 local terms energy: -326.866981 where: bonds (distance) C4'-P energy: -97.829 bonds (distance) P-C4' energy: -108.824 flat angles C4'-P-C4' energy: -91.482 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 663.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -218.798495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.798495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.307286 (E_RNA) where: Base-Base interactions energy: -284.060 where: short stacking energy: -162.059 Base-Backbone interact. energy: 0.184 local terms energy: -341.430997 where: bonds (distance) C4'-P energy: -93.093 bonds (distance) P-C4' energy: -117.101 flat angles C4'-P-C4' energy: -106.277 flat angles P-C4'-P energy: -56.792 tors. eta vs tors. theta energy: 31.832 Dist. restrs. and SS energy: 406.509 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -945.035750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.035750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.020496 (E_RNA) where: Base-Base interactions energy: -717.700 where: short stacking energy: -400.138 Base-Backbone interact. energy: -1.277 local terms energy: -573.044292 where: bonds (distance) C4'-P energy: -140.935 bonds (distance) P-C4' energy: -136.148 flat angles C4'-P-C4' energy: -134.236 flat angles P-C4'-P energy: -79.202 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 346.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -690.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.021856 (E_RNA) where: Base-Base interactions energy: -533.909 where: short stacking energy: -364.193 Base-Backbone interact. energy: 6.845 local terms energy: -552.957015 where: bonds (distance) C4'-P energy: -137.964 bonds (distance) P-C4' energy: -141.851 flat angles C4'-P-C4' energy: -123.380 flat angles P-C4'-P energy: -85.852 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 389.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -913.452751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.452751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.233131 (E_RNA) where: Base-Base interactions energy: -574.022 where: short stacking energy: -302.152 Base-Backbone interact. energy: -5.279 local terms energy: -540.932338 where: bonds (distance) C4'-P energy: -140.991 bonds (distance) P-C4' energy: -128.131 flat angles C4'-P-C4' energy: -124.751 flat angles P-C4'-P energy: -78.876 tors. eta vs tors. theta energy: -68.184 Dist. restrs. and SS energy: 206.780 (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: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -506.305047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.305047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.918970 (E_RNA) where: Base-Base interactions energy: -500.666 where: short stacking energy: -299.986 Base-Backbone interact. energy: 1.888 local terms energy: -495.140359 where: bonds (distance) C4'-P energy: -116.723 bonds (distance) P-C4' energy: -126.746 flat angles C4'-P-C4' energy: -131.523 flat angles P-C4'-P energy: -71.568 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 487.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -840.406994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.406994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.526371 (E_RNA) where: Base-Base interactions energy: -530.608 where: short stacking energy: -303.810 Base-Backbone interact. energy: -3.176 local terms energy: -477.742066 where: bonds (distance) C4'-P energy: -125.687 bonds (distance) P-C4' energy: -125.439 flat angles C4'-P-C4' energy: -112.399 flat angles P-C4'-P energy: -58.408 tors. eta vs tors. theta energy: -55.809 Dist. restrs. and SS energy: 171.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -693.196809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.196809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.754923 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -218.896 Base-Backbone interact. energy: 7.998 local terms energy: -447.489629 where: bonds (distance) C4'-P energy: -101.914 bonds (distance) P-C4' energy: -139.762 flat angles C4'-P-C4' energy: -108.077 flat angles P-C4'-P energy: -54.596 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 173.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -646.930657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.930657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.502822 (E_RNA) where: Base-Base interactions energy: -406.839 where: short stacking energy: -242.528 Base-Backbone interact. energy: -5.306 local terms energy: -414.358153 where: bonds (distance) C4'-P energy: -97.579 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -104.088 flat angles P-C4'-P energy: -64.279 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 179.572 (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: 6 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -486.999325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.617974 (E_RNA) where: Base-Base interactions energy: -327.687 where: short stacking energy: -192.212 Base-Backbone interact. energy: 2.834 local terms energy: -385.764847 where: bonds (distance) C4'-P energy: -91.478 bonds (distance) P-C4' energy: -129.703 flat angles C4'-P-C4' energy: -87.460 flat angles P-C4'-P energy: -59.242 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 223.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1212.105946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.105946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.738137 (E_RNA) where: Base-Base interactions energy: -827.826 where: short stacking energy: -406.251 Base-Backbone interact. energy: -2.475 local terms energy: -603.437878 where: bonds (distance) C4'-P energy: -149.386 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -133.308 flat angles P-C4'-P energy: -106.892 tors. eta vs tors. theta energy: -77.198 Dist. restrs. and SS energy: 221.632 (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: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -1129.675141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.675141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.698940 (E_RNA) where: Base-Base interactions energy: -727.179 where: short stacking energy: -374.068 Base-Backbone interact. energy: -2.982 local terms energy: -545.537821 where: bonds (distance) C4'-P energy: -120.773 bonds (distance) P-C4' energy: -147.367 flat angles C4'-P-C4' energy: -123.268 flat angles P-C4'-P energy: -80.236 tors. eta vs tors. theta energy: -73.894 Dist. restrs. and SS energy: 146.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -944.917859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.917859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.974164 (E_RNA) where: Base-Base interactions energy: -626.687 where: short stacking energy: -362.325 Base-Backbone interact. energy: -1.998 local terms energy: -553.289367 where: bonds (distance) C4'-P energy: -128.848 bonds (distance) P-C4' energy: -132.974 flat angles C4'-P-C4' energy: -128.651 flat angles P-C4'-P energy: -69.775 tors. eta vs tors. theta energy: -93.041 Dist. restrs. and SS energy: 237.056 (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: 4 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -1040.168097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.168097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.848194 (E_RNA) where: Base-Base interactions energy: -655.700 where: short stacking energy: -353.282 Base-Backbone interact. energy: -2.038 local terms energy: -507.109991 where: bonds (distance) C4'-P energy: -113.511 bonds (distance) P-C4' energy: -115.843 flat angles C4'-P-C4' energy: -117.067 flat angles P-C4'-P energy: -80.486 tors. eta vs tors. theta energy: -80.204 Dist. restrs. and SS energy: 124.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -775.198135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.198135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.150223 (E_RNA) where: Base-Base interactions energy: -530.754 where: short stacking energy: -262.208 Base-Backbone interact. energy: -4.218 local terms energy: -452.177905 where: bonds (distance) C4'-P energy: -122.215 bonds (distance) P-C4' energy: -130.875 flat angles C4'-P-C4' energy: -113.501 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 211.952 (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: 8 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -859.234876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.234876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.379192 (E_RNA) where: Base-Base interactions energy: -549.800 where: short stacking energy: -262.231 Base-Backbone interact. energy: 2.417 local terms energy: -442.995981 where: bonds (distance) C4'-P energy: -129.156 bonds (distance) P-C4' energy: -140.968 flat angles C4'-P-C4' energy: -99.444 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 131.144 (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: 7 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -747.178256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.178256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.040054 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -242.014 Base-Backbone interact. energy: -1.380 local terms energy: -431.828100 where: bonds (distance) C4'-P energy: -96.638 bonds (distance) P-C4' energy: -117.500 flat angles C4'-P-C4' energy: -118.731 flat angles P-C4'-P energy: -64.056 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 115.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -592.355801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.229536 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -181.074 Base-Backbone interact. energy: 5.730 local terms energy: -368.718564 where: bonds (distance) C4'-P energy: -103.328 bonds (distance) P-C4' energy: -109.546 flat angles C4'-P-C4' energy: -84.276 flat angles P-C4'-P energy: -67.645 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 154.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1255.253273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.253273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.084330 (E_RNA) where: Base-Base interactions energy: -864.123 where: short stacking energy: -398.042 Base-Backbone interact. energy: -3.432 local terms energy: -572.529418 where: bonds (distance) C4'-P energy: -128.644 bonds (distance) P-C4' energy: -142.896 flat angles C4'-P-C4' energy: -134.333 flat angles P-C4'-P energy: -90.338 tors. eta vs tors. theta energy: -76.319 Dist. restrs. and SS energy: 184.831 (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: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -1221.017339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.017339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.392332 (E_RNA) where: Base-Base interactions energy: -786.778 where: short stacking energy: -383.711 Base-Backbone interact. energy: -6.473 local terms energy: -562.141766 where: bonds (distance) C4'-P energy: -127.576 bonds (distance) P-C4' energy: -138.515 flat angles C4'-P-C4' energy: -135.509 flat angles P-C4'-P energy: -74.975 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 134.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -1221.844199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.844199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.707500 (E_RNA) where: Base-Base interactions energy: -782.552 where: short stacking energy: -395.866 Base-Backbone interact. energy: -2.040 local terms energy: -554.115508 where: bonds (distance) C4'-P energy: -136.557 bonds (distance) P-C4' energy: -132.994 flat angles C4'-P-C4' energy: -121.078 flat angles P-C4'-P energy: -82.580 tors. eta vs tors. theta energy: -80.906 Dist. restrs. and SS energy: 116.863 (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: 1 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -1025.314115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.314115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.869423 (E_RNA) where: Base-Base interactions energy: -665.173 where: short stacking energy: -399.215 Base-Backbone interact. energy: -2.288 local terms energy: -546.408387 where: bonds (distance) C4'-P energy: -126.754 bonds (distance) P-C4' energy: -135.593 flat angles C4'-P-C4' energy: -117.861 flat angles P-C4'-P energy: -75.222 tors. eta vs tors. theta energy: -90.977 Dist. restrs. and SS energy: 188.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -1014.445839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.445839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.999838 (E_RNA) where: Base-Base interactions energy: -633.531 where: short stacking energy: -324.176 Base-Backbone interact. energy: 6.025 local terms energy: -496.493686 where: bonds (distance) C4'-P energy: -129.000 bonds (distance) P-C4' energy: -129.983 flat angles C4'-P-C4' energy: -120.536 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 109.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -789.746726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.746726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.162039 (E_RNA) where: Base-Base interactions energy: -598.512 where: short stacking energy: -272.513 Base-Backbone interact. energy: -2.709 local terms energy: -391.940748 where: bonds (distance) C4'-P energy: -102.616 bonds (distance) P-C4' energy: -111.044 flat angles C4'-P-C4' energy: -93.773 flat angles P-C4'-P energy: -46.103 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 203.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -785.154963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.154963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.573603 (E_RNA) where: Base-Base interactions energy: -506.064 where: short stacking energy: -254.711 Base-Backbone interact. energy: -0.205 local terms energy: -391.305164 where: bonds (distance) C4'-P energy: -82.880 bonds (distance) P-C4' energy: -84.888 flat angles C4'-P-C4' energy: -124.009 flat angles P-C4'-P energy: -58.892 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 112.419 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -606.143369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.143369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.790184 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -209.609 Base-Backbone interact. energy: -1.178 local terms energy: -345.765449 where: bonds (distance) C4'-P energy: -98.593 bonds (distance) P-C4' energy: -104.272 flat angles C4'-P-C4' energy: -82.995 flat angles P-C4'-P energy: -50.177 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 144.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1321.859395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.859395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.515628 (E_RNA) where: Base-Base interactions energy: -907.681 where: short stacking energy: -420.949 Base-Backbone interact. energy: -3.319 local terms energy: -591.514925 where: bonds (distance) C4'-P energy: -147.052 bonds (distance) P-C4' energy: -132.135 flat angles C4'-P-C4' energy: -142.941 flat angles P-C4'-P energy: -84.965 tors. eta vs tors. theta energy: -84.422 Dist. restrs. and SS energy: 180.656 (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: 5 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -1272.468434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.468434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.369218 (E_RNA) where: Base-Base interactions energy: -840.458 where: short stacking energy: -387.365 Base-Backbone interact. energy: -2.795 local terms energy: -556.116680 where: bonds (distance) C4'-P energy: -148.946 bonds (distance) P-C4' energy: -138.665 flat angles C4'-P-C4' energy: -104.664 flat angles P-C4'-P energy: -80.970 tors. eta vs tors. theta energy: -82.871 Dist. restrs. and SS energy: 126.901 (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: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -1304.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.201184 (E_RNA) where: Base-Base interactions energy: -853.706 where: short stacking energy: -429.903 Base-Backbone interact. energy: -0.232 local terms energy: -549.262597 where: bonds (distance) C4'-P energy: -136.507 bonds (distance) P-C4' energy: -133.991 flat angles C4'-P-C4' energy: -115.447 flat angles P-C4'-P energy: -78.107 tors. eta vs tors. theta energy: -85.210 Dist. restrs. and SS energy: 98.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -1120.915920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.915920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.961707 (E_RNA) where: Base-Base interactions energy: -741.151 where: short stacking energy: -404.606 Base-Backbone interact. energy: 0.735 local terms energy: -539.546225 where: bonds (distance) C4'-P energy: -123.381 bonds (distance) P-C4' energy: -124.754 flat angles C4'-P-C4' energy: -128.395 flat angles P-C4'-P energy: -71.731 tors. eta vs tors. theta energy: -91.286 Dist. restrs. and SS energy: 159.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -1070.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.103210 (E_RNA) where: Base-Base interactions energy: -663.762 where: short stacking energy: -327.468 Base-Backbone interact. energy: -1.826 local terms energy: -519.514668 where: bonds (distance) C4'-P energy: -121.353 bonds (distance) P-C4' energy: -135.536 flat angles C4'-P-C4' energy: -127.542 flat angles P-C4'-P energy: -73.061 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 114.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -918.826342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.826342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.502007 (E_RNA) where: Base-Base interactions energy: -597.862 where: short stacking energy: -300.916 Base-Backbone interact. energy: -2.414 local terms energy: -411.226405 where: bonds (distance) C4'-P energy: -108.908 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -101.764 flat angles P-C4'-P energy: -48.617 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 92.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -689.002953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.002953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.069843 (E_RNA) where: Base-Base interactions energy: -458.202 where: short stacking energy: -228.978 Base-Backbone interact. energy: -2.160 local terms energy: -416.707739 where: bonds (distance) C4'-P energy: -99.582 bonds (distance) P-C4' energy: -118.485 flat angles C4'-P-C4' energy: -103.944 flat angles P-C4'-P energy: -62.583 tors. eta vs tors. theta energy: -32.113 Dist. restrs. and SS energy: 188.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -781.402380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.402380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.621606 (E_RNA) where: Base-Base interactions energy: -488.654 where: short stacking energy: -236.969 Base-Backbone interact. energy: 2.182 local terms energy: -421.149944 where: bonds (distance) C4'-P energy: -108.887 bonds (distance) P-C4' energy: -120.156 flat angles C4'-P-C4' energy: -105.147 flat angles P-C4'-P energy: -42.878 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 126.219 (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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1413.483089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.483089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.015720 (E_RNA) where: Base-Base interactions energy: -930.476 where: short stacking energy: -436.726 Base-Backbone interact. energy: -1.789 local terms energy: -623.750964 where: bonds (distance) C4'-P energy: -151.868 bonds (distance) P-C4' energy: -149.841 flat angles C4'-P-C4' energy: -147.155 flat angles P-C4'-P energy: -80.351 tors. eta vs tors. theta energy: -94.536 Dist. restrs. and SS energy: 142.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -1356.134832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.134832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.000540 (E_RNA) where: Base-Base interactions energy: -901.547 where: short stacking energy: -417.698 Base-Backbone interact. energy: -0.866 local terms energy: -589.587161 where: bonds (distance) C4'-P energy: -126.298 bonds (distance) P-C4' energy: -147.121 flat angles C4'-P-C4' energy: -137.724 flat angles P-C4'-P energy: -96.215 tors. eta vs tors. theta energy: -82.230 Dist. restrs. and SS energy: 135.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -1333.792744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.792744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.925872 (E_RNA) where: Base-Base interactions energy: -850.717 where: short stacking energy: -438.651 Base-Backbone interact. energy: -5.773 local terms energy: -566.435646 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -132.251 flat angles C4'-P-C4' energy: -131.011 flat angles P-C4'-P energy: -74.190 tors. eta vs tors. theta energy: -103.159 Dist. restrs. and SS energy: 89.133 (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: 8 Temperature: 1.092857 Total energy: -1150.963864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.963864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.940055 (E_RNA) where: Base-Base interactions energy: -735.007 where: short stacking energy: -376.653 Base-Backbone interact. energy: 7.313 local terms energy: -560.246104 where: bonds (distance) C4'-P energy: -130.909 bonds (distance) P-C4' energy: -133.048 flat angles C4'-P-C4' energy: -116.113 flat angles P-C4'-P energy: -83.201 tors. eta vs tors. theta energy: -96.975 Dist. restrs. and SS energy: 136.976 (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: 8 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -1048.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.990299 (E_RNA) where: Base-Base interactions energy: -686.585 where: short stacking energy: -304.297 Base-Backbone interact. energy: 0.580 local terms energy: -456.984869 where: bonds (distance) C4'-P energy: -125.212 bonds (distance) P-C4' energy: -115.661 flat angles C4'-P-C4' energy: -116.264 flat angles P-C4'-P energy: -54.207 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 94.206 (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: 7 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -913.538612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.538612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.539876 (E_RNA) where: Base-Base interactions energy: -548.273 where: short stacking energy: -306.778 Base-Backbone interact. energy: -1.880 local terms energy: -462.386931 where: bonds (distance) C4'-P energy: -121.094 bonds (distance) P-C4' energy: -122.792 flat angles C4'-P-C4' energy: -102.570 flat angles P-C4'-P energy: -68.600 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 99.001 (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: 6 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -831.414992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.414992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.768922 (E_RNA) where: Base-Base interactions energy: -526.772 where: short stacking energy: -269.273 Base-Backbone interact. energy: 2.110 local terms energy: -414.106887 where: bonds (distance) C4'-P energy: -106.507 bonds (distance) P-C4' energy: -117.554 flat angles C4'-P-C4' energy: -105.250 flat angles P-C4'-P energy: -43.231 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 107.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -714.746623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.746623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.452500 (E_RNA) where: Base-Base interactions energy: -513.249 where: short stacking energy: -236.937 Base-Backbone interact. energy: -4.241 local terms energy: -366.962481 where: bonds (distance) C4'-P energy: -97.527 bonds (distance) P-C4' energy: -93.899 flat angles C4'-P-C4' energy: -98.703 flat angles P-C4'-P energy: -57.894 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 169.706 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1487.681995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.681995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.930258 (E_RNA) where: Base-Base interactions energy: -987.870 where: short stacking energy: -444.282 Base-Backbone interact. energy: -1.886 local terms energy: -624.173953 where: bonds (distance) C4'-P energy: -139.372 bonds (distance) P-C4' energy: -145.255 flat angles C4'-P-C4' energy: -138.051 flat angles P-C4'-P energy: -103.842 tors. eta vs tors. theta energy: -97.653 Dist. restrs. and SS energy: 126.248 (S_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: 9 Temperature: 0.964286 Total energy: -1406.857160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.857160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.157647 (E_RNA) where: Base-Base interactions energy: -952.851 where: short stacking energy: -420.982 Base-Backbone interact. energy: 0.687 local terms energy: -582.993970 where: bonds (distance) C4'-P energy: -136.691 bonds (distance) P-C4' energy: -140.162 flat angles C4'-P-C4' energy: -128.446 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 128.300 (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: 4 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -1384.121785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.121785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.435813 (E_RNA) where: Base-Base interactions energy: -896.350 where: short stacking energy: -440.236 Base-Backbone interact. energy: -1.018 local terms energy: -575.068202 where: bonds (distance) C4'-P energy: -124.672 bonds (distance) P-C4' energy: -131.759 flat angles C4'-P-C4' energy: -130.253 flat angles P-C4'-P energy: -79.705 tors. eta vs tors. theta energy: -108.678 Dist. restrs. and SS energy: 88.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -1173.180931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.180931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.229642 (E_RNA) where: Base-Base interactions energy: -763.450 where: short stacking energy: -371.650 Base-Backbone interact. energy: 7.391 local terms energy: -543.170870 where: bonds (distance) C4'-P energy: -139.811 bonds (distance) P-C4' energy: -124.541 flat angles C4'-P-C4' energy: -114.196 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -89.145 Dist. restrs. and SS energy: 126.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -1024.515070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.825269 (E_RNA) where: Base-Base interactions energy: -641.994 where: short stacking energy: -291.386 Base-Backbone interact. energy: -1.959 local terms energy: -483.872254 where: bonds (distance) C4'-P energy: -133.341 bonds (distance) P-C4' energy: -125.448 flat angles C4'-P-C4' energy: -116.541 flat angles P-C4'-P energy: -68.521 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 103.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -926.985435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.985435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.822414 (E_RNA) where: Base-Base interactions energy: -621.480 where: short stacking energy: -265.778 Base-Backbone interact. energy: -2.766 local terms energy: -424.576138 where: bonds (distance) C4'-P energy: -101.062 bonds (distance) P-C4' energy: -124.188 flat angles C4'-P-C4' energy: -116.705 flat angles P-C4'-P energy: -57.320 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 121.837 (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: 7 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -884.749241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.749241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.494729 (E_RNA) where: Base-Base interactions energy: -540.081 where: short stacking energy: -277.868 Base-Backbone interact. energy: -4.854 local terms energy: -442.560270 where: bonds (distance) C4'-P energy: -109.362 bonds (distance) P-C4' energy: -126.106 flat angles C4'-P-C4' energy: -100.982 flat angles P-C4'-P energy: -64.626 tors. eta vs tors. theta energy: -41.484 Dist. restrs. and SS energy: 102.745 (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: 2 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -677.967602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.034106 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -215.708 Base-Backbone interact. energy: 0.551 local terms energy: -401.391186 where: bonds (distance) C4'-P energy: -115.953 bonds (distance) P-C4' energy: -104.287 flat angles C4'-P-C4' energy: -93.551 flat angles P-C4'-P energy: -58.064 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 145.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1487.105175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.105175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.297913 (E_RNA) where: Base-Base interactions energy: -1000.622 where: short stacking energy: -438.033 Base-Backbone interact. energy: 0.645 local terms energy: -610.320792 where: bonds (distance) C4'-P energy: -139.448 bonds (distance) P-C4' energy: -143.068 flat angles C4'-P-C4' energy: -150.350 flat angles P-C4'-P energy: -82.723 tors. eta vs tors. theta energy: -94.732 Dist. restrs. and SS energy: 123.193 (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: 5 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -1383.697594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.697594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.817599 (E_RNA) where: Base-Base interactions energy: -911.933 where: short stacking energy: -430.580 Base-Backbone interact. energy: -3.683 local terms energy: -596.201289 where: bonds (distance) C4'-P energy: -137.950 bonds (distance) P-C4' energy: -142.276 flat angles C4'-P-C4' energy: -122.659 flat angles P-C4'-P energy: -93.674 tors. eta vs tors. theta energy: -99.642 Dist. restrs. and SS energy: 128.120 (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: 4 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -1421.525012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.525012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.000602 (E_RNA) where: Base-Base interactions energy: -923.066 where: short stacking energy: -451.705 Base-Backbone interact. energy: -1.934 local terms energy: -581.000614 where: bonds (distance) C4'-P energy: -117.323 bonds (distance) P-C4' energy: -113.899 flat angles C4'-P-C4' energy: -137.429 flat angles P-C4'-P energy: -98.619 tors. eta vs tors. theta energy: -113.731 Dist. restrs. and SS energy: 84.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -1196.157525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.157525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.795177 (E_RNA) where: Base-Base interactions energy: -726.238 where: short stacking energy: -387.973 Base-Backbone interact. energy: 7.639 local terms energy: -569.196029 where: bonds (distance) C4'-P energy: -124.154 bonds (distance) P-C4' energy: -150.263 flat angles C4'-P-C4' energy: -125.924 flat angles P-C4'-P energy: -71.444 tors. eta vs tors. theta energy: -97.412 Dist. restrs. and SS energy: 91.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -1077.511116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.511116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1204.520090 (E_RNA) where: Base-Base interactions energy: -711.240 where: short stacking energy: -341.513 Base-Backbone interact. energy: -2.682 local terms energy: -490.598365 where: bonds (distance) C4'-P energy: -113.458 bonds (distance) P-C4' energy: -122.675 flat angles C4'-P-C4' energy: -114.054 flat angles P-C4'-P energy: -70.828 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 127.009 (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: 6 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -1010.319163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.319163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.600698 (E_RNA) where: Base-Base interactions energy: -650.985 where: short stacking energy: -312.949 Base-Backbone interact. energy: -4.158 local terms energy: -474.457699 where: bonds (distance) C4'-P energy: -111.794 bonds (distance) P-C4' energy: -144.258 flat angles C4'-P-C4' energy: -111.499 flat angles P-C4'-P energy: -67.678 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 119.282 (S_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: 10 Temperature: 1.285714 Total energy: -936.341993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.341993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.186518 (E_RNA) where: Base-Base interactions energy: -612.027 where: short stacking energy: -275.956 Base-Backbone interact. energy: -1.070 local terms energy: -427.088811 where: bonds (distance) C4'-P energy: -120.146 bonds (distance) P-C4' energy: -110.613 flat angles C4'-P-C4' energy: -115.690 flat angles P-C4'-P energy: -46.875 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 103.845 (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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -726.079415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.079415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.117387 (E_RNA) where: Base-Base interactions energy: -488.145 where: short stacking energy: -288.320 Base-Backbone interact. energy: 2.927 local terms energy: -360.899881 where: bonds (distance) C4'-P energy: -98.293 bonds (distance) P-C4' energy: -114.257 flat angles C4'-P-C4' energy: -96.773 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 120.038 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1536.045358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.045358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.958044 (E_RNA) where: Base-Base interactions energy: -1027.193 where: short stacking energy: -471.238 Base-Backbone interact. energy: -1.387 local terms energy: -629.377966 where: bonds (distance) C4'-P energy: -145.642 bonds (distance) P-C4' energy: -147.050 flat angles C4'-P-C4' energy: -133.808 flat angles P-C4'-P energy: -102.398 tors. eta vs tors. theta energy: -100.480 Dist. restrs. and SS energy: 121.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -1380.556051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.556051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.414523 (E_RNA) where: Base-Base interactions energy: -917.962 where: short stacking energy: -421.742 Base-Backbone interact. energy: -2.665 local terms energy: -584.787406 where: bonds (distance) C4'-P energy: -135.222 bonds (distance) P-C4' energy: -128.068 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -92.815 tors. eta vs tors. theta energy: -99.621 Dist. restrs. and SS energy: 124.858 (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: 4 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -1454.734389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.734389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.991381 (E_RNA) where: Base-Base interactions energy: -960.832 where: short stacking energy: -447.980 Base-Backbone interact. energy: -1.841 local terms energy: -569.318010 where: bonds (distance) C4'-P energy: -129.163 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -116.018 flat angles P-C4'-P energy: -86.359 tors. eta vs tors. theta energy: -110.201 Dist. restrs. and SS energy: 77.257 (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: 1 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -1286.335796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1286.335796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.227051 (E_RNA) where: Base-Base interactions energy: -842.585 where: short stacking energy: -394.632 Base-Backbone interact. energy: 3.110 local terms energy: -533.751798 where: bonds (distance) C4'-P energy: -98.434 bonds (distance) P-C4' energy: -138.189 flat angles C4'-P-C4' energy: -127.955 flat angles P-C4'-P energy: -78.643 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: 86.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -1067.777614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.777614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.828551 (E_RNA) where: Base-Base interactions energy: -668.231 where: short stacking energy: -336.653 Base-Backbone interact. energy: 3.883 local terms energy: -510.480269 where: bonds (distance) C4'-P energy: -119.497 bonds (distance) P-C4' energy: -144.803 flat angles C4'-P-C4' energy: -113.555 flat angles P-C4'-P energy: -79.972 tors. eta vs tors. theta energy: -52.654 Dist. restrs. and SS energy: 107.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -1021.718130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.718130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.020742 (E_RNA) where: Base-Base interactions energy: -641.937 where: short stacking energy: -342.540 Base-Backbone interact. energy: -1.715 local terms energy: -462.367890 where: bonds (distance) C4'-P energy: -100.415 bonds (distance) P-C4' energy: -129.948 flat angles C4'-P-C4' energy: -103.678 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 84.303 (S_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: 1.285714 Total energy: -938.129816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.129816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.981079 (E_RNA) where: Base-Base interactions energy: -667.475 where: short stacking energy: -300.923 Base-Backbone interact. energy: -1.919 local terms energy: -392.587048 where: bonds (distance) C4'-P energy: -101.424 bonds (distance) P-C4' energy: -111.407 flat angles C4'-P-C4' energy: -83.738 flat angles P-C4'-P energy: -57.790 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 123.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -736.937443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.937443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.625236 (E_RNA) where: Base-Base interactions energy: -493.353 where: short stacking energy: -252.909 Base-Backbone interact. energy: 4.222 local terms energy: -386.493726 where: bonds (distance) C4'-P energy: -104.006 bonds (distance) P-C4' energy: -94.559 flat angles C4'-P-C4' energy: -101.941 flat angles P-C4'-P energy: -60.741 tors. eta vs tors. theta energy: -25.246 Dist. restrs. and SS energy: 138.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1531.822685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.822685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.606860 (E_RNA) where: Base-Base interactions energy: -1043.776 where: short stacking energy: -493.332 Base-Backbone interact. energy: 0.754 local terms energy: -593.584639 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -139.806 flat angles C4'-P-C4' energy: -132.313 flat angles P-C4'-P energy: -81.932 tors. eta vs tors. theta energy: -107.239 Dist. restrs. and SS energy: 104.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -1485.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.891610 (E_RNA) where: Base-Base interactions energy: -993.297 where: short stacking energy: -441.373 Base-Backbone interact. energy: 3.058 local terms energy: -611.652465 where: bonds (distance) C4'-P energy: -122.137 bonds (distance) P-C4' energy: -143.028 flat angles C4'-P-C4' energy: -138.917 flat angles P-C4'-P energy: -87.164 tors. eta vs tors. theta energy: -120.407 Dist. restrs. and SS energy: 116.284 (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: 4 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -1495.701815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.701815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.711784 (E_RNA) where: Base-Base interactions energy: -991.649 where: short stacking energy: -460.017 Base-Backbone interact. energy: -2.389 local terms energy: -588.674365 where: bonds (distance) C4'-P energy: -121.908 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -139.648 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -110.575 Dist. restrs. and SS energy: 87.010 (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: 1 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -1303.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.930571 (E_RNA) where: Base-Base interactions energy: -848.951 where: short stacking energy: -433.971 Base-Backbone interact. energy: 10.131 local terms energy: -560.110696 where: bonds (distance) C4'-P energy: -129.222 bonds (distance) P-C4' energy: -132.465 flat angles C4'-P-C4' energy: -122.694 flat angles P-C4'-P energy: -73.903 tors. eta vs tors. theta energy: -101.827 Dist. restrs. and SS energy: 95.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -1126.680337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.680337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.314842 (E_RNA) where: Base-Base interactions energy: -715.356 where: short stacking energy: -351.426 Base-Backbone interact. energy: 1.677 local terms energy: -520.636278 where: bonds (distance) C4'-P energy: -132.242 bonds (distance) P-C4' energy: -125.353 flat angles C4'-P-C4' energy: -120.397 flat angles P-C4'-P energy: -85.377 tors. eta vs tors. theta energy: -57.267 Dist. restrs. and SS energy: 107.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -1061.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.047743 (E_RNA) where: Base-Base interactions energy: -704.645 where: short stacking energy: -341.757 Base-Backbone interact. energy: -0.805 local terms energy: -453.598004 where: bonds (distance) C4'-P energy: -109.920 bonds (distance) P-C4' energy: -118.833 flat angles C4'-P-C4' energy: -119.518 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 97.120 (S_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: 1.285714 Total energy: -981.999538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.836681 (E_RNA) where: Base-Base interactions energy: -635.394 where: short stacking energy: -283.066 Base-Backbone interact. energy: 0.404 local terms energy: -463.846171 where: bonds (distance) C4'-P energy: -132.064 bonds (distance) P-C4' energy: -119.979 flat angles C4'-P-C4' energy: -100.615 flat angles P-C4'-P energy: -66.088 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 116.837 (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: 12 Temperature: 1.350000 Total energy: -835.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.719049 (E_RNA) where: Base-Base interactions energy: -523.439 where: short stacking energy: -272.508 Base-Backbone interact. energy: 5.010 local terms energy: -444.289615 where: bonds (distance) C4'-P energy: -113.031 bonds (distance) P-C4' energy: -114.379 flat angles C4'-P-C4' energy: -111.564 flat angles P-C4'-P energy: -62.708 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 127.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1536.665599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.665599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.825384 (E_RNA) where: Base-Base interactions energy: -1044.426 where: short stacking energy: -470.113 Base-Backbone interact. energy: -3.351 local terms energy: -606.048417 where: bonds (distance) C4'-P energy: -148.525 bonds (distance) P-C4' energy: -146.800 flat angles C4'-P-C4' energy: -108.647 flat angles P-C4'-P energy: -92.608 tors. eta vs tors. theta energy: -109.468 Dist. restrs. and SS energy: 117.160 (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: 4 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -1538.664599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.664599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.532132 (E_RNA) where: Base-Base interactions energy: -1007.439 where: short stacking energy: -482.979 Base-Backbone interact. energy: 0.675 local terms energy: -608.768305 where: bonds (distance) C4'-P energy: -140.777 bonds (distance) P-C4' energy: -151.392 flat angles C4'-P-C4' energy: -122.683 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -113.414 Dist. restrs. and SS energy: 76.868 (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: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -1431.930760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.930760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.116884 (E_RNA) where: Base-Base interactions energy: -944.979 where: short stacking energy: -432.281 Base-Backbone interact. energy: -2.469 local terms energy: -608.669684 where: bonds (distance) C4'-P energy: -131.715 bonds (distance) P-C4' energy: -133.558 flat angles C4'-P-C4' energy: -151.102 flat angles P-C4'-P energy: -81.578 tors. eta vs tors. theta energy: -110.717 Dist. restrs. and SS energy: 124.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -1275.064040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.064040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.646887 (E_RNA) where: Base-Base interactions energy: -806.281 where: short stacking energy: -391.970 Base-Backbone interact. energy: 4.539 local terms energy: -570.904732 where: bonds (distance) C4'-P energy: -120.384 bonds (distance) P-C4' energy: -131.855 flat angles C4'-P-C4' energy: -138.941 flat angles P-C4'-P energy: -85.205 tors. eta vs tors. theta energy: -94.520 Dist. restrs. and SS energy: 97.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -1152.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.988723 (E_RNA) where: Base-Base interactions energy: -762.546 where: short stacking energy: -356.606 Base-Backbone interact. energy: 12.096 local terms energy: -505.538670 where: bonds (distance) C4'-P energy: -108.596 bonds (distance) P-C4' energy: -133.765 flat angles C4'-P-C4' energy: -117.327 flat angles P-C4'-P energy: -71.909 tors. eta vs tors. theta energy: -73.941 Dist. restrs. and SS energy: 103.130 (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: 7 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -1120.347024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.347024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.037261 (E_RNA) where: Base-Base interactions energy: -714.740 where: short stacking energy: -366.148 Base-Backbone interact. energy: 2.080 local terms energy: -505.377805 where: bonds (distance) C4'-P energy: -119.409 bonds (distance) P-C4' energy: -132.731 flat angles C4'-P-C4' energy: -115.303 flat angles P-C4'-P energy: -54.327 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: 97.690 (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: 6 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -983.125225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.125225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.207548 (E_RNA) where: Base-Base interactions energy: -651.754 where: short stacking energy: -322.721 Base-Backbone interact. energy: 1.772 local terms energy: -459.225753 where: bonds (distance) C4'-P energy: -132.294 bonds (distance) P-C4' energy: -124.713 flat angles C4'-P-C4' energy: -98.854 flat angles P-C4'-P energy: -47.407 tors. eta vs tors. theta energy: -55.959 Dist. restrs. and SS energy: 126.082 (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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -892.292757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.292757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.278689 (E_RNA) where: Base-Base interactions energy: -596.944 where: short stacking energy: -282.714 Base-Backbone interact. energy: -3.065 local terms energy: -400.269513 where: bonds (distance) C4'-P energy: -93.677 bonds (distance) P-C4' energy: -124.677 flat angles C4'-P-C4' energy: -101.667 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 107.986 (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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1569.642318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.642318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.699644 (E_RNA) where: Base-Base interactions energy: -1070.846 where: short stacking energy: -484.756 Base-Backbone interact. energy: -1.822 local terms energy: -612.031385 where: bonds (distance) C4'-P energy: -152.576 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -135.255 flat angles P-C4'-P energy: -76.299 tors. eta vs tors. theta energy: -112.245 Dist. restrs. and SS energy: 115.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -1601.878576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.878576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.405793 (E_RNA) where: Base-Base interactions energy: -1030.346 where: short stacking energy: -498.153 Base-Backbone interact. energy: -2.875 local terms energy: -646.184653 where: bonds (distance) C4'-P energy: -138.898 bonds (distance) P-C4' energy: -140.719 flat angles C4'-P-C4' energy: -149.806 flat angles P-C4'-P energy: -92.489 tors. eta vs tors. theta energy: -124.273 Dist. restrs. and SS energy: 77.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -1435.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.777192 (E_RNA) where: Base-Base interactions energy: -956.008 where: short stacking energy: -445.316 Base-Backbone interact. energy: 2.858 local terms energy: -605.627169 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -136.790 flat angles C4'-P-C4' energy: -136.885 flat angles P-C4'-P energy: -88.110 tors. eta vs tors. theta energy: -120.868 Dist. restrs. and SS energy: 123.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -1262.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.531319 (E_RNA) where: Base-Base interactions energy: -814.781 where: short stacking energy: -394.787 Base-Backbone interact. energy: 5.823 local terms energy: -545.572878 where: bonds (distance) C4'-P energy: -128.385 bonds (distance) P-C4' energy: -148.152 flat angles C4'-P-C4' energy: -111.286 flat angles P-C4'-P energy: -67.488 tors. eta vs tors. theta energy: -90.262 Dist. restrs. and SS energy: 91.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -1128.566482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.566482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.367181 (E_RNA) where: Base-Base interactions energy: -774.302 where: short stacking energy: -364.677 Base-Backbone interact. energy: 5.415 local terms energy: -487.480168 where: bonds (distance) C4'-P energy: -118.947 bonds (distance) P-C4' energy: -123.347 flat angles C4'-P-C4' energy: -114.483 flat angles P-C4'-P energy: -65.629 tors. eta vs tors. theta energy: -65.074 Dist. restrs. and SS energy: 127.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -1080.597672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.597672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.593399 (E_RNA) where: Base-Base interactions energy: -699.598 where: short stacking energy: -334.862 Base-Backbone interact. energy: -1.392 local terms energy: -481.603084 where: bonds (distance) C4'-P energy: -113.453 bonds (distance) P-C4' energy: -129.159 flat angles C4'-P-C4' energy: -99.869 flat angles P-C4'-P energy: -59.854 tors. eta vs tors. theta energy: -79.267 Dist. restrs. and SS energy: 101.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -921.478742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.478742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.973773 (E_RNA) where: Base-Base interactions energy: -603.135 where: short stacking energy: -283.481 Base-Backbone interact. energy: 5.805 local terms energy: -431.644014 where: bonds (distance) C4'-P energy: -98.562 bonds (distance) P-C4' energy: -122.233 flat angles C4'-P-C4' energy: -107.425 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 107.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -867.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.594883 (E_RNA) where: Base-Base interactions energy: -590.772 where: short stacking energy: -275.075 Base-Backbone interact. energy: 3.681 local terms energy: -401.504342 where: bonds (distance) C4'-P energy: -98.234 bonds (distance) P-C4' energy: -110.302 flat angles C4'-P-C4' energy: -92.262 flat angles P-C4'-P energy: -61.302 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 121.309 (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: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1626.404851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.404851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.082769 (E_RNA) where: Base-Base interactions energy: -1090.074 where: short stacking energy: -502.165 Base-Backbone interact. energy: -1.624 local terms energy: -643.384322 where: bonds (distance) C4'-P energy: -134.556 bonds (distance) P-C4' energy: -153.573 flat angles C4'-P-C4' energy: -142.525 flat angles P-C4'-P energy: -85.364 tors. eta vs tors. theta energy: -127.367 Dist. restrs. and SS energy: 108.678 (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: 4 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -1568.879856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.879856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.199090 (E_RNA) where: Base-Base interactions energy: -1000.169 where: short stacking energy: -502.895 Base-Backbone interact. energy: -3.165 local terms energy: -649.864443 where: bonds (distance) C4'-P energy: -131.841 bonds (distance) P-C4' energy: -147.273 flat angles C4'-P-C4' energy: -146.391 flat angles P-C4'-P energy: -90.266 tors. eta vs tors. theta energy: -134.093 Dist. restrs. and SS energy: 84.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -1359.347728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.347728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.501473 (E_RNA) where: Base-Base interactions energy: -907.293 where: short stacking energy: -439.671 Base-Backbone interact. energy: -0.717 local terms energy: -560.490962 where: bonds (distance) C4'-P energy: -129.822 bonds (distance) P-C4' energy: -140.268 flat angles C4'-P-C4' energy: -121.786 flat angles P-C4'-P energy: -74.644 tors. eta vs tors. theta energy: -93.971 Dist. restrs. and SS energy: 109.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -1289.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.650386 (E_RNA) where: Base-Base interactions energy: -856.628 where: short stacking energy: -401.788 Base-Backbone interact. energy: 6.202 local terms energy: -515.224713 where: bonds (distance) C4'-P energy: -118.249 bonds (distance) P-C4' energy: -138.468 flat angles C4'-P-C4' energy: -97.542 flat angles P-C4'-P energy: -55.933 tors. eta vs tors. theta energy: -105.032 Dist. restrs. and SS energy: 76.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -1211.804948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.804948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.537349 (E_RNA) where: Base-Base interactions energy: -798.208 where: short stacking energy: -379.590 Base-Backbone interact. energy: -3.945 local terms energy: -520.384580 where: bonds (distance) C4'-P energy: -120.129 bonds (distance) P-C4' energy: -119.689 flat angles C4'-P-C4' energy: -128.424 flat angles P-C4'-P energy: -64.245 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 110.732 (S_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: 15 Temperature: 1.221429 Total energy: -1028.705014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.705014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.774746 (E_RNA) where: Base-Base interactions energy: -669.784 where: short stacking energy: -309.913 Base-Backbone interact. energy: -0.381 local terms energy: -463.609179 where: bonds (distance) C4'-P energy: -108.527 bonds (distance) P-C4' energy: -126.174 flat angles C4'-P-C4' energy: -112.111 flat angles P-C4'-P energy: -48.037 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 105.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -882.504411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.504411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.953519 (E_RNA) where: Base-Base interactions energy: -565.985 where: short stacking energy: -259.846 Base-Backbone interact. energy: -5.817 local terms energy: -423.151419 where: bonds (distance) C4'-P energy: -119.107 bonds (distance) P-C4' energy: -116.202 flat angles C4'-P-C4' energy: -110.073 flat angles P-C4'-P energy: -54.154 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 112.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -841.070501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.070501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.943750 (E_RNA) where: Base-Base interactions energy: -560.012 where: short stacking energy: -255.825 Base-Backbone interact. energy: -0.057 local terms energy: -404.874867 where: bonds (distance) C4'-P energy: -99.993 bonds (distance) P-C4' energy: -120.048 flat angles C4'-P-C4' energy: -100.384 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 123.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1680.785392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.785392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.672649 (E_RNA) where: Base-Base interactions energy: -1138.229 where: short stacking energy: -515.435 Base-Backbone interact. energy: -0.128 local terms energy: -642.315811 where: bonds (distance) C4'-P energy: -163.669 bonds (distance) P-C4' energy: -139.075 flat angles C4'-P-C4' energy: -129.110 flat angles P-C4'-P energy: -88.549 tors. eta vs tors. theta energy: -121.912 Dist. restrs. and SS energy: 99.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -1580.125064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.125064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.607091 (E_RNA) where: Base-Base interactions energy: -1027.759 where: short stacking energy: -491.031 Base-Backbone interact. energy: -2.220 local terms energy: -635.627690 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -139.726 flat angles P-C4'-P energy: -91.227 tors. eta vs tors. theta energy: -138.747 Dist. restrs. and SS energy: 85.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -1402.319891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.319891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.220006 (E_RNA) where: Base-Base interactions energy: -952.525 where: short stacking energy: -449.708 Base-Backbone interact. energy: -4.587 local terms energy: -554.107447 where: bonds (distance) C4'-P energy: -133.078 bonds (distance) P-C4' energy: -138.974 flat angles C4'-P-C4' energy: -124.995 flat angles P-C4'-P energy: -67.583 tors. eta vs tors. theta energy: -89.477 Dist. restrs. and SS energy: 108.900 (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: 1 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -1280.658718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.658718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.297085 (E_RNA) where: Base-Base interactions energy: -828.923 where: short stacking energy: -400.147 Base-Backbone interact. energy: 5.937 local terms energy: -537.310923 where: bonds (distance) C4'-P energy: -125.471 bonds (distance) P-C4' energy: -145.690 flat angles C4'-P-C4' energy: -105.882 flat angles P-C4'-P energy: -57.838 tors. eta vs tors. theta energy: -102.430 Dist. restrs. and SS energy: 79.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -1250.420882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.420882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.538327 (E_RNA) where: Base-Base interactions energy: -824.213 where: short stacking energy: -366.734 Base-Backbone interact. energy: -0.565 local terms energy: -522.759562 where: bonds (distance) C4'-P energy: -122.394 bonds (distance) P-C4' energy: -127.491 flat angles C4'-P-C4' energy: -110.738 flat angles P-C4'-P energy: -71.062 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 97.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -1094.761664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.761664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.694064 (E_RNA) where: Base-Base interactions energy: -713.895 where: short stacking energy: -338.335 Base-Backbone interact. energy: -4.636 local terms energy: -477.163201 where: bonds (distance) C4'-P energy: -110.650 bonds (distance) P-C4' energy: -133.619 flat angles C4'-P-C4' energy: -115.364 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 100.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -932.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.328301 (E_RNA) where: Base-Base interactions energy: -622.930 where: short stacking energy: -290.715 Base-Backbone interact. energy: 7.737 local terms energy: -432.134845 where: bonds (distance) C4'-P energy: -100.553 bonds (distance) P-C4' energy: -124.943 flat angles C4'-P-C4' energy: -93.359 flat angles P-C4'-P energy: -52.332 tors. eta vs tors. theta energy: -60.948 Dist. restrs. and SS energy: 114.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -819.602407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.602407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.758286 (E_RNA) where: Base-Base interactions energy: -551.396 where: short stacking energy: -256.554 Base-Backbone interact. energy: 4.354 local terms energy: -385.716366 where: bonds (distance) C4'-P energy: -95.905 bonds (distance) P-C4' energy: -114.068 flat angles C4'-P-C4' energy: -106.032 flat angles P-C4'-P energy: -39.657 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 113.156 (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: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1657.615288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.615288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.665617 (E_RNA) where: Base-Base interactions energy: -1131.060 where: short stacking energy: -502.344 Base-Backbone interact. energy: -3.933 local terms energy: -626.672970 where: bonds (distance) C4'-P energy: -134.477 bonds (distance) P-C4' energy: -147.739 flat angles C4'-P-C4' energy: -133.803 flat angles P-C4'-P energy: -96.088 tors. eta vs tors. theta energy: -114.566 Dist. restrs. and SS energy: 104.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -1559.816396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.816396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.170168 (E_RNA) where: Base-Base interactions energy: -1023.336 where: short stacking energy: -505.951 Base-Backbone interact. energy: 0.116 local terms energy: -608.950338 where: bonds (distance) C4'-P energy: -123.326 bonds (distance) P-C4' energy: -138.002 flat angles C4'-P-C4' energy: -140.899 flat angles P-C4'-P energy: -77.835 tors. eta vs tors. theta energy: -128.889 Dist. restrs. and SS energy: 72.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -1412.006240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.006240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.659076 (E_RNA) where: Base-Base interactions energy: -950.427 where: short stacking energy: -439.142 Base-Backbone interact. energy: -4.932 local terms energy: -565.299795 where: bonds (distance) C4'-P energy: -127.053 bonds (distance) P-C4' energy: -150.239 flat angles C4'-P-C4' energy: -110.369 flat angles P-C4'-P energy: -79.226 tors. eta vs tors. theta energy: -98.413 Dist. restrs. and SS energy: 108.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -1277.579854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.579854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.975162 (E_RNA) where: Base-Base interactions energy: -845.118 where: short stacking energy: -390.839 Base-Backbone interact. energy: 9.242 local terms energy: -533.099179 where: bonds (distance) C4'-P energy: -127.492 bonds (distance) P-C4' energy: -123.542 flat angles C4'-P-C4' energy: -107.455 flat angles P-C4'-P energy: -83.498 tors. eta vs tors. theta energy: -91.112 Dist. restrs. and SS energy: 91.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -1242.657129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.657129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.572270 (E_RNA) where: Base-Base interactions energy: -855.495 where: short stacking energy: -408.492 Base-Backbone interact. energy: -0.380 local terms energy: -494.697748 where: bonds (distance) C4'-P energy: -117.450 bonds (distance) P-C4' energy: -113.458 flat angles C4'-P-C4' energy: -102.529 flat angles P-C4'-P energy: -63.567 tors. eta vs tors. theta energy: -97.694 Dist. restrs. and SS energy: 107.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -1087.674744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.674744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.601714 (E_RNA) where: Base-Base interactions energy: -750.458 where: short stacking energy: -348.631 Base-Backbone interact. energy: -0.161 local terms energy: -428.982671 where: bonds (distance) C4'-P energy: -91.384 bonds (distance) P-C4' energy: -114.986 flat angles C4'-P-C4' energy: -112.884 flat angles P-C4'-P energy: -59.795 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 91.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -978.748164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.748164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.569836 (E_RNA) where: Base-Base interactions energy: -647.573 where: short stacking energy: -298.136 Base-Backbone interact. energy: 3.084 local terms energy: -465.081075 where: bonds (distance) C4'-P energy: -122.097 bonds (distance) P-C4' energy: -119.432 flat angles C4'-P-C4' energy: -108.324 flat angles P-C4'-P energy: -71.666 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 130.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -828.144980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.144980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.887426 (E_RNA) where: Base-Base interactions energy: -549.344 where: short stacking energy: -240.496 Base-Backbone interact. energy: -2.245 local terms energy: -395.298404 where: bonds (distance) C4'-P energy: -112.719 bonds (distance) P-C4' energy: -109.332 flat angles C4'-P-C4' energy: -86.480 flat angles P-C4'-P energy: -53.100 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 118.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1623.272083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.272083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.303713 (E_RNA) where: Base-Base interactions energy: -1103.408 where: short stacking energy: -504.101 Base-Backbone interact. energy: -4.490 local terms energy: -616.405830 where: bonds (distance) C4'-P energy: -140.387 bonds (distance) P-C4' energy: -141.552 flat angles C4'-P-C4' energy: -134.278 flat angles P-C4'-P energy: -70.066 tors. eta vs tors. theta energy: -130.122 Dist. restrs. and SS energy: 101.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -1647.551193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.551193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.579767 (E_RNA) where: Base-Base interactions energy: -1081.690 where: short stacking energy: -513.004 Base-Backbone interact. energy: -2.099 local terms energy: -643.790958 where: bonds (distance) C4'-P energy: -146.088 bonds (distance) P-C4' energy: -147.471 flat angles C4'-P-C4' energy: -135.792 flat angles P-C4'-P energy: -84.658 tors. eta vs tors. theta energy: -129.781 Dist. restrs. and SS energy: 80.029 (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: 5 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -1416.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.002510 (E_RNA) where: Base-Base interactions energy: -976.862 where: short stacking energy: -479.001 Base-Backbone interact. energy: -3.147 local terms energy: -537.993950 where: bonds (distance) C4'-P energy: -125.074 bonds (distance) P-C4' energy: -139.338 flat angles C4'-P-C4' energy: -119.957 flat angles P-C4'-P energy: -42.150 tors. eta vs tors. theta energy: -111.475 Dist. restrs. and SS energy: 101.852 (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: 18 Temperature: 1.092857 Total energy: -1261.760174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.760174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.657694 (E_RNA) where: Base-Base interactions energy: -812.122 where: short stacking energy: -356.575 Base-Backbone interact. energy: 5.947 local terms energy: -530.482708 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -136.943 flat angles C4'-P-C4' energy: -124.926 flat angles P-C4'-P energy: -67.385 tors. eta vs tors. theta energy: -84.010 Dist. restrs. and SS energy: 74.898 (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: 8 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -1333.075926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.075926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.253544 (E_RNA) where: Base-Base interactions energy: -917.011 where: short stacking energy: -427.232 Base-Backbone interact. energy: -3.199 local terms energy: -514.043549 where: bonds (distance) C4'-P energy: -111.095 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -117.237 flat angles P-C4'-P energy: -83.653 tors. eta vs tors. theta energy: -94.705 Dist. restrs. and SS energy: 101.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -1087.812512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.812512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.620796 (E_RNA) where: Base-Base interactions energy: -712.742 where: short stacking energy: -340.431 Base-Backbone interact. energy: -3.825 local terms energy: -468.054357 where: bonds (distance) C4'-P energy: -122.133 bonds (distance) P-C4' energy: -122.551 flat angles C4'-P-C4' energy: -80.938 flat angles P-C4'-P energy: -71.017 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 96.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -922.157922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.624094 (E_RNA) where: Base-Base interactions energy: -634.240 where: short stacking energy: -296.564 Base-Backbone interact. energy: 1.979 local terms energy: -411.363663 where: bonds (distance) C4'-P energy: -110.515 bonds (distance) P-C4' energy: -113.692 flat angles C4'-P-C4' energy: -93.053 flat angles P-C4'-P energy: -41.828 tors. eta vs tors. theta energy: -52.276 Dist. restrs. and SS energy: 121.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -764.503123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.503123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.710762 (E_RNA) where: Base-Base interactions energy: -536.427 where: short stacking energy: -266.983 Base-Backbone interact. energy: 5.938 local terms energy: -368.222047 where: bonds (distance) C4'-P energy: -103.603 bonds (distance) P-C4' energy: -107.481 flat angles C4'-P-C4' energy: -93.593 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 134.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1629.335866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.335866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.485898 (E_RNA) where: Base-Base interactions energy: -1127.709 where: short stacking energy: -504.325 Base-Backbone interact. energy: -2.880 local terms energy: -606.896846 where: bonds (distance) C4'-P energy: -135.236 bonds (distance) P-C4' energy: -144.144 flat angles C4'-P-C4' energy: -114.804 flat angles P-C4'-P energy: -95.912 tors. eta vs tors. theta energy: -116.800 Dist. restrs. and SS energy: 108.150 (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: 4 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -1645.790884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.790884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.903444 (E_RNA) where: Base-Base interactions energy: -1076.113 where: short stacking energy: -539.401 Base-Backbone interact. energy: -0.696 local terms energy: -643.094421 where: bonds (distance) C4'-P energy: -129.069 bonds (distance) P-C4' energy: -146.300 flat angles C4'-P-C4' energy: -138.992 flat angles P-C4'-P energy: -86.224 tors. eta vs tors. theta energy: -142.510 Dist. restrs. and SS energy: 74.113 (S_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: 19 Temperature: 1.028571 Total energy: -1416.801452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.801452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.339101 (E_RNA) where: Base-Base interactions energy: -942.106 where: short stacking energy: -453.507 Base-Backbone interact. energy: 1.833 local terms energy: -586.065906 where: bonds (distance) C4'-P energy: -120.618 bonds (distance) P-C4' energy: -140.734 flat angles C4'-P-C4' energy: -106.163 flat angles P-C4'-P energy: -104.860 tors. eta vs tors. theta energy: -113.692 Dist. restrs. and SS energy: 109.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -1319.251568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.251568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.413573 (E_RNA) where: Base-Base interactions energy: -897.350 where: short stacking energy: -433.324 Base-Backbone interact. energy: 4.816 local terms energy: -535.879361 where: bonds (distance) C4'-P energy: -114.228 bonds (distance) P-C4' energy: -122.479 flat angles C4'-P-C4' energy: -120.769 flat angles P-C4'-P energy: -81.281 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: 109.162 (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: 1 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -1290.901983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1290.901983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.336117 (E_RNA) where: Base-Base interactions energy: -849.207 where: short stacking energy: -397.976 Base-Backbone interact. energy: 4.691 local terms energy: -523.820441 where: bonds (distance) C4'-P energy: -125.484 bonds (distance) P-C4' energy: -114.089 flat angles C4'-P-C4' energy: -99.789 flat angles P-C4'-P energy: -85.320 tors. eta vs tors. theta energy: -99.138 Dist. restrs. and SS energy: 77.434 (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: 7 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -1135.915023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.915023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.083237 (E_RNA) where: Base-Base interactions energy: -772.943 where: short stacking energy: -366.236 Base-Backbone interact. energy: 2.653 local terms energy: -473.793438 where: bonds (distance) C4'-P energy: -109.303 bonds (distance) P-C4' energy: -113.466 flat angles C4'-P-C4' energy: -112.343 flat angles P-C4'-P energy: -62.821 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: 108.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -1026.307653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.307653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.009115 (E_RNA) where: Base-Base interactions energy: -690.446 where: short stacking energy: -308.196 Base-Backbone interact. energy: 0.350 local terms energy: -448.913166 where: bonds (distance) C4'-P energy: -115.756 bonds (distance) P-C4' energy: -128.983 flat angles C4'-P-C4' energy: -102.444 flat angles P-C4'-P energy: -63.573 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 112.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -827.588835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.588835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.158411 (E_RNA) where: Base-Base interactions energy: -556.129 where: short stacking energy: -242.519 Base-Backbone interact. energy: 7.075 local terms energy: -393.104322 where: bonds (distance) C4'-P energy: -105.314 bonds (distance) P-C4' energy: -116.684 flat angles C4'-P-C4' energy: -94.568 flat angles P-C4'-P energy: -51.300 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 114.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1612.731972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.731972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.410617 (E_RNA) where: Base-Base interactions energy: -1109.276 where: short stacking energy: -514.537 Base-Backbone interact. energy: -3.258 local terms energy: -606.876185 where: bonds (distance) C4'-P energy: -134.414 bonds (distance) P-C4' energy: -141.641 flat angles C4'-P-C4' energy: -124.048 flat angles P-C4'-P energy: -86.533 tors. eta vs tors. theta energy: -120.240 Dist. restrs. and SS energy: 106.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -1637.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.377407 (E_RNA) where: Base-Base interactions energy: -1074.885 where: short stacking energy: -515.106 Base-Backbone interact. energy: -0.398 local terms energy: -641.094638 where: bonds (distance) C4'-P energy: -130.043 bonds (distance) P-C4' energy: -146.347 flat angles C4'-P-C4' energy: -147.701 flat angles P-C4'-P energy: -89.247 tors. eta vs tors. theta energy: -127.757 Dist. restrs. and SS energy: 78.405 (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: 5 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -1419.572259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.572259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.256858 (E_RNA) where: Base-Base interactions energy: -976.173 where: short stacking energy: -472.481 Base-Backbone interact. energy: 4.891 local terms energy: -556.974994 where: bonds (distance) C4'-P energy: -112.080 bonds (distance) P-C4' energy: -131.845 flat angles C4'-P-C4' energy: -128.052 flat angles P-C4'-P energy: -77.787 tors. eta vs tors. theta energy: -107.212 Dist. restrs. and SS energy: 108.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -1295.730979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1295.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.887569 (E_RNA) where: Base-Base interactions energy: -875.171 where: short stacking energy: -434.210 Base-Backbone interact. energy: -1.538 local terms energy: -534.177851 where: bonds (distance) C4'-P energy: -137.868 bonds (distance) P-C4' energy: -118.951 flat angles C4'-P-C4' energy: -95.312 flat angles P-C4'-P energy: -83.480 tors. eta vs tors. theta energy: -98.567 Dist. restrs. and SS energy: 115.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -1313.625063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.625063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.389194 (E_RNA) where: Base-Base interactions energy: -884.528 where: short stacking energy: -415.922 Base-Backbone interact. energy: 10.676 local terms energy: -533.537424 where: bonds (distance) C4'-P energy: -131.945 bonds (distance) P-C4' energy: -118.964 flat angles C4'-P-C4' energy: -115.281 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -94.629 Dist. restrs. and SS energy: 93.764 (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: 7 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -1167.882289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.882289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.196576 (E_RNA) where: Base-Base interactions energy: -787.728 where: short stacking energy: -359.694 Base-Backbone interact. energy: -1.294 local terms energy: -477.174257 where: bonds (distance) C4'-P energy: -108.296 bonds (distance) P-C4' energy: -103.283 flat angles C4'-P-C4' energy: -117.839 flat angles P-C4'-P energy: -65.324 tors. eta vs tors. theta energy: -82.432 Dist. restrs. and SS energy: 98.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -1055.478026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.478026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.813643 (E_RNA) where: Base-Base interactions energy: -756.909 where: short stacking energy: -343.340 Base-Backbone interact. energy: 2.495 local terms energy: -432.399612 where: bonds (distance) C4'-P energy: -111.789 bonds (distance) P-C4' energy: -112.640 flat angles C4'-P-C4' energy: -91.716 flat angles P-C4'-P energy: -58.854 tors. eta vs tors. theta energy: -57.400 Dist. restrs. and SS energy: 131.336 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -811.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.976255 (E_RNA) where: Base-Base interactions energy: -541.057 where: short stacking energy: -248.689 Base-Backbone interact. energy: -3.029 local terms energy: -377.890446 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -118.297 flat angles C4'-P-C4' energy: -86.931 flat angles P-C4'-P energy: -45.430 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 110.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1704.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.675545 (E_RNA) where: Base-Base interactions energy: -1160.164 where: short stacking energy: -500.555 Base-Backbone interact. energy: 0.174 local terms energy: -649.684789 where: bonds (distance) C4'-P energy: -140.095 bonds (distance) P-C4' energy: -137.657 flat angles C4'-P-C4' energy: -138.021 flat angles P-C4'-P energy: -104.297 tors. eta vs tors. theta energy: -129.614 Dist. restrs. and SS energy: 104.753 (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: 4 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -1648.835603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.835603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.847436 (E_RNA) where: Base-Base interactions energy: -1075.701 where: short stacking energy: -507.652 Base-Backbone interact. energy: -2.315 local terms energy: -644.831133 where: bonds (distance) C4'-P energy: -130.212 bonds (distance) P-C4' energy: -143.818 flat angles C4'-P-C4' energy: -135.429 flat angles P-C4'-P energy: -94.698 tors. eta vs tors. theta energy: -140.675 Dist. restrs. and SS energy: 74.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -1471.606939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.606939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.292133 (E_RNA) where: Base-Base interactions energy: -1000.470 where: short stacking energy: -462.299 Base-Backbone interact. energy: -2.842 local terms energy: -572.980905 where: bonds (distance) C4'-P energy: -145.390 bonds (distance) P-C4' energy: -122.515 flat angles C4'-P-C4' energy: -117.990 flat angles P-C4'-P energy: -72.174 tors. eta vs tors. theta energy: -114.912 Dist. restrs. and SS energy: 104.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -1376.362896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.362896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.716564 (E_RNA) where: Base-Base interactions energy: -931.894 where: short stacking energy: -419.924 Base-Backbone interact. energy: 7.713 local terms energy: -538.534773 where: bonds (distance) C4'-P energy: -121.570 bonds (distance) P-C4' energy: -128.405 flat angles C4'-P-C4' energy: -138.494 flat angles P-C4'-P energy: -51.566 tors. eta vs tors. theta energy: -98.501 Dist. restrs. and SS energy: 86.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -1239.581208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.581208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.060356 (E_RNA) where: Base-Base interactions energy: -818.629 where: short stacking energy: -385.827 Base-Backbone interact. energy: -4.611 local terms energy: -521.819688 where: bonds (distance) C4'-P energy: -115.534 bonds (distance) P-C4' energy: -131.033 flat angles C4'-P-C4' energy: -115.431 flat angles P-C4'-P energy: -59.517 tors. eta vs tors. theta energy: -100.305 Dist. restrs. and SS energy: 105.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -1217.515596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.515596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.537651 (E_RNA) where: Base-Base interactions energy: -817.424 where: short stacking energy: -358.738 Base-Backbone interact. energy: 0.356 local terms energy: -503.469981 where: bonds (distance) C4'-P energy: -125.605 bonds (distance) P-C4' energy: -118.412 flat angles C4'-P-C4' energy: -104.763 flat angles P-C4'-P energy: -74.102 tors. eta vs tors. theta energy: -80.588 Dist. restrs. and SS energy: 103.022 (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: 21 Temperature: 1.285714 Total energy: -1064.043782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.043782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.682314 (E_RNA) where: Base-Base interactions energy: -733.772 where: short stacking energy: -312.146 Base-Backbone interact. energy: -0.863 local terms energy: -448.047188 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -113.526 flat angles C4'-P-C4' energy: -98.061 flat angles P-C4'-P energy: -62.476 tors. eta vs tors. theta energy: -58.416 Dist. restrs. and SS energy: 118.639 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -857.906771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.906771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.828698 (E_RNA) where: Base-Base interactions energy: -552.233 where: short stacking energy: -267.996 Base-Backbone interact. energy: -0.405 local terms energy: -417.190872 where: bonds (distance) C4'-P energy: -107.643 bonds (distance) P-C4' energy: -128.897 flat angles C4'-P-C4' energy: -101.662 flat angles P-C4'-P energy: -61.938 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 111.922 (S_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: 22 Temperature: 0.900000 Total energy: -1704.988393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.988393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.964948 (E_RNA) where: Base-Base interactions energy: -1156.655 where: short stacking energy: -516.066 Base-Backbone interact. energy: -0.285 local terms energy: -653.024965 where: bonds (distance) C4'-P energy: -148.144 bonds (distance) P-C4' energy: -142.714 flat angles C4'-P-C4' energy: -134.409 flat angles P-C4'-P energy: -95.899 tors. eta vs tors. theta energy: -131.859 Dist. restrs. and SS energy: 104.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -1646.158577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.158577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.665607 (E_RNA) where: Base-Base interactions energy: -1095.313 where: short stacking energy: -518.524 Base-Backbone interact. energy: -1.458 local terms energy: -626.894387 where: bonds (distance) C4'-P energy: -118.435 bonds (distance) P-C4' energy: -128.765 flat angles C4'-P-C4' energy: -152.394 flat angles P-C4'-P energy: -91.191 tors. eta vs tors. theta energy: -136.109 Dist. restrs. and SS energy: 77.507 (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: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -1464.767899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.767899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.636504 (E_RNA) where: Base-Base interactions energy: -982.498 where: short stacking energy: -464.675 Base-Backbone interact. energy: -1.595 local terms energy: -583.543831 where: bonds (distance) C4'-P energy: -127.205 bonds (distance) P-C4' energy: -135.169 flat angles C4'-P-C4' energy: -138.869 flat angles P-C4'-P energy: -64.766 tors. eta vs tors. theta energy: -117.535 Dist. restrs. and SS energy: 102.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -1385.957775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.957775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.087861 (E_RNA) where: Base-Base interactions energy: -924.143 where: short stacking energy: -413.048 Base-Backbone interact. energy: 9.551 local terms energy: -548.495886 where: bonds (distance) C4'-P energy: -129.682 bonds (distance) P-C4' energy: -134.857 flat angles C4'-P-C4' energy: -128.189 flat angles P-C4'-P energy: -55.503 tors. eta vs tors. theta energy: -100.266 Dist. restrs. and SS energy: 77.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -1262.451985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.451985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.703770 (E_RNA) where: Base-Base interactions energy: -872.043 where: short stacking energy: -410.253 Base-Backbone interact. energy: 0.872 local terms energy: -504.532916 where: bonds (distance) C4'-P energy: -125.003 bonds (distance) P-C4' energy: -83.489 flat angles C4'-P-C4' energy: -118.124 flat angles P-C4'-P energy: -78.864 tors. eta vs tors. theta energy: -99.053 Dist. restrs. and SS energy: 113.252 (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: 7 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -1209.869793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.869793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.524653 (E_RNA) where: Base-Base interactions energy: -784.279 where: short stacking energy: -363.048 Base-Backbone interact. energy: -0.866 local terms energy: -513.380379 where: bonds (distance) C4'-P energy: -117.457 bonds (distance) P-C4' energy: -132.024 flat angles C4'-P-C4' energy: -109.628 flat angles P-C4'-P energy: -64.789 tors. eta vs tors. theta energy: -89.483 Dist. restrs. and SS energy: 88.655 (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: 6 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -1092.838138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.838138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.803357 (E_RNA) where: Base-Base interactions energy: -750.727 where: short stacking energy: -343.457 Base-Backbone interact. energy: 1.604 local terms energy: -453.680864 where: bonds (distance) C4'-P energy: -116.993 bonds (distance) P-C4' energy: -114.164 flat angles C4'-P-C4' energy: -91.131 flat angles P-C4'-P energy: -72.073 tors. eta vs tors. theta energy: -59.320 Dist. restrs. and SS energy: 109.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -848.826500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.826500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.307910 (E_RNA) where: Base-Base interactions energy: -528.255 where: short stacking energy: -282.421 Base-Backbone interact. energy: 1.138 local terms energy: -420.191293 where: bonds (distance) C4'-P energy: -112.437 bonds (distance) P-C4' energy: -121.424 flat angles C4'-P-C4' energy: -86.864 flat angles P-C4'-P energy: -57.521 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 98.481 (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: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1670.903519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.903519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.627028 (E_RNA) where: Base-Base interactions energy: -1124.489 where: short stacking energy: -498.619 Base-Backbone interact. energy: -2.352 local terms energy: -656.785875 where: bonds (distance) C4'-P energy: -160.743 bonds (distance) P-C4' energy: -147.337 flat angles C4'-P-C4' energy: -130.391 flat angles P-C4'-P energy: -93.077 tors. eta vs tors. theta energy: -125.238 Dist. restrs. and SS energy: 112.724 (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: 4 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -1707.352063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.352063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.657743 (E_RNA) where: Base-Base interactions energy: -1149.908 where: short stacking energy: -507.276 Base-Backbone interact. energy: -2.589 local terms energy: -629.161340 where: bonds (distance) C4'-P energy: -112.897 bonds (distance) P-C4' energy: -138.278 flat angles C4'-P-C4' energy: -142.393 flat angles P-C4'-P energy: -97.294 tors. eta vs tors. theta energy: -138.300 Dist. restrs. and SS energy: 74.306 (S_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: 23 Temperature: 1.028571 Total energy: -1431.940434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.940434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.758158 (E_RNA) where: Base-Base interactions energy: -965.862 where: short stacking energy: -445.834 Base-Backbone interact. energy: -3.402 local terms energy: -567.493489 where: bonds (distance) C4'-P energy: -109.071 bonds (distance) P-C4' energy: -150.995 flat angles C4'-P-C4' energy: -142.601 flat angles P-C4'-P energy: -65.625 tors. eta vs tors. theta energy: -99.202 Dist. restrs. and SS energy: 104.818 (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: 1 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -1380.834134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.834134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.260977 (E_RNA) where: Base-Base interactions energy: -892.489 where: short stacking energy: -438.568 Base-Backbone interact. energy: 19.526 local terms energy: -586.297606 where: bonds (distance) C4'-P energy: -130.883 bonds (distance) P-C4' energy: -126.744 flat angles C4'-P-C4' energy: -131.904 flat angles P-C4'-P energy: -72.141 tors. eta vs tors. theta energy: -124.626 Dist. restrs. and SS energy: 78.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -1303.628298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.628298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.098106 (E_RNA) where: Base-Base interactions energy: -852.541 where: short stacking energy: -406.926 Base-Backbone interact. energy: 0.728 local terms energy: -551.284714 where: bonds (distance) C4'-P energy: -119.936 bonds (distance) P-C4' energy: -139.945 flat angles C4'-P-C4' energy: -126.248 flat angles P-C4'-P energy: -63.174 tors. eta vs tors. theta energy: -101.981 Dist. restrs. and SS energy: 99.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -1173.993597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.993597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.573145 (E_RNA) where: Base-Base interactions energy: -795.650 where: short stacking energy: -374.657 Base-Backbone interact. energy: -6.987 local terms energy: -473.936276 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -101.648 flat angles C4'-P-C4' energy: -123.363 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 102.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -1070.443354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.443354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.597206 (E_RNA) where: Base-Base interactions energy: -715.040 where: short stacking energy: -337.424 Base-Backbone interact. energy: -4.872 local terms energy: -472.685346 where: bonds (distance) C4'-P energy: -114.443 bonds (distance) P-C4' energy: -116.515 flat angles C4'-P-C4' energy: -112.665 flat angles P-C4'-P energy: -66.066 tors. eta vs tors. theta energy: -62.996 Dist. restrs. and SS energy: 122.154 (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: 23 Temperature: 1.350000 Total energy: -799.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.184618 (E_RNA) where: Base-Base interactions energy: -536.224 where: short stacking energy: -247.812 Base-Backbone interact. energy: 1.147 local terms energy: -389.107156 where: bonds (distance) C4'-P energy: -74.304 bonds (distance) P-C4' energy: -118.092 flat angles C4'-P-C4' energy: -118.726 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 124.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1788.320246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.320246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.873838 (E_RNA) where: Base-Base interactions energy: -1211.275 where: short stacking energy: -534.324 Base-Backbone interact. energy: -0.083 local terms energy: -648.516631 where: bonds (distance) C4'-P energy: -139.353 bonds (distance) P-C4' energy: -130.778 flat angles C4'-P-C4' energy: -138.962 flat angles P-C4'-P energy: -95.533 tors. eta vs tors. theta energy: -143.891 Dist. restrs. and SS energy: 71.554 (S_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: 24 Temperature: 0.964286 Total energy: -1563.134039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.134039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.645101 (E_RNA) where: Base-Base interactions energy: -1046.471 where: short stacking energy: -471.502 Base-Backbone interact. energy: -0.557 local terms energy: -626.617494 where: bonds (distance) C4'-P energy: -126.306 bonds (distance) P-C4' energy: -148.785 flat angles C4'-P-C4' energy: -147.704 flat angles P-C4'-P energy: -89.428 tors. eta vs tors. theta energy: -114.394 Dist. restrs. and SS energy: 110.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -1472.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.169385 (E_RNA) where: Base-Base interactions energy: -976.722 where: short stacking energy: -450.722 Base-Backbone interact. energy: 4.858 local terms energy: -616.304964 where: bonds (distance) C4'-P energy: -141.454 bonds (distance) P-C4' energy: -138.958 flat angles C4'-P-C4' energy: -148.274 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -109.982 Dist. restrs. and SS energy: 115.642 (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: 1 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -1428.986373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.986373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.812385 (E_RNA) where: Base-Base interactions energy: -926.990 where: short stacking energy: -429.585 Base-Backbone interact. energy: 2.194 local terms energy: -590.016639 where: bonds (distance) C4'-P energy: -121.403 bonds (distance) P-C4' energy: -151.935 flat angles C4'-P-C4' energy: -139.311 flat angles P-C4'-P energy: -70.633 tors. eta vs tors. theta energy: -106.735 Dist. restrs. and SS energy: 85.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -1310.396588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.396588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.688746 (E_RNA) where: Base-Base interactions energy: -891.318 where: short stacking energy: -413.986 Base-Backbone interact. energy: -1.887 local terms energy: -521.483606 where: bonds (distance) C4'-P energy: -112.747 bonds (distance) P-C4' energy: -105.602 flat angles C4'-P-C4' energy: -139.100 flat angles P-C4'-P energy: -63.712 tors. eta vs tors. theta energy: -100.323 Dist. restrs. and SS energy: 104.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -1213.291017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.291017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.979267 (E_RNA) where: Base-Base interactions energy: -792.144 where: short stacking energy: -346.952 Base-Backbone interact. energy: 0.967 local terms energy: -503.802857 where: bonds (distance) C4'-P energy: -132.206 bonds (distance) P-C4' energy: -130.745 flat angles C4'-P-C4' energy: -115.307 flat angles P-C4'-P energy: -50.928 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 81.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -1091.736731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.736731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.196550 (E_RNA) where: Base-Base interactions energy: -741.377 where: short stacking energy: -361.200 Base-Backbone interact. energy: 1.800 local terms energy: -471.618921 where: bonds (distance) C4'-P energy: -99.137 bonds (distance) P-C4' energy: -126.160 flat angles C4'-P-C4' energy: -112.524 flat angles P-C4'-P energy: -56.071 tors. eta vs tors. theta energy: -77.727 Dist. restrs. and SS energy: 119.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -864.816413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.816413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.176895 (E_RNA) where: Base-Base interactions energy: -560.897 where: short stacking energy: -267.387 Base-Backbone interact. energy: 4.981 local terms energy: -409.260729 where: bonds (distance) C4'-P energy: -103.139 bonds (distance) P-C4' energy: -90.644 flat angles C4'-P-C4' energy: -119.155 flat angles P-C4'-P energy: -51.623 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 100.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1793.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.396239 (E_RNA) where: Base-Base interactions energy: -1193.437 where: short stacking energy: -560.076 Base-Backbone interact. energy: -0.134 local terms energy: -676.825142 where: bonds (distance) C4'-P energy: -155.489 bonds (distance) P-C4' energy: -143.038 flat angles C4'-P-C4' energy: -138.947 flat angles P-C4'-P energy: -95.862 tors. eta vs tors. theta energy: -143.489 Dist. restrs. and SS energy: 76.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -1580.986613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.986613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.413671 (E_RNA) where: Base-Base interactions energy: -1077.560 where: short stacking energy: -465.764 Base-Backbone interact. energy: 1.897 local terms energy: -609.750300 where: bonds (distance) C4'-P energy: -141.679 bonds (distance) P-C4' energy: -149.847 flat angles C4'-P-C4' energy: -127.008 flat angles P-C4'-P energy: -77.043 tors. eta vs tors. theta energy: -114.174 Dist. restrs. and SS energy: 104.427 (S_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: 25 Temperature: 1.028571 Total energy: -1443.898750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.898750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.140724 (E_RNA) where: Base-Base interactions energy: -959.432 where: short stacking energy: -438.173 Base-Backbone interact. energy: -3.478 local terms energy: -590.230365 where: bonds (distance) C4'-P energy: -119.090 bonds (distance) P-C4' energy: -142.585 flat angles C4'-P-C4' energy: -141.585 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -110.762 Dist. restrs. and SS energy: 109.242 (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: 1 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -1394.797392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.797392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.607803 (E_RNA) where: Base-Base interactions energy: -902.546 where: short stacking energy: -379.911 Base-Backbone interact. energy: 6.713 local terms energy: -568.774347 where: bonds (distance) C4'-P energy: -117.888 bonds (distance) P-C4' energy: -128.135 flat angles C4'-P-C4' energy: -138.017 flat angles P-C4'-P energy: -80.957 tors. eta vs tors. theta energy: -103.778 Dist. restrs. and SS energy: 69.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -1375.891878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.891878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.609542 (E_RNA) where: Base-Base interactions energy: -948.488 where: short stacking energy: -428.697 Base-Backbone interact. energy: 4.166 local terms energy: -528.287785 where: bonds (distance) C4'-P energy: -115.972 bonds (distance) P-C4' energy: -117.630 flat angles C4'-P-C4' energy: -109.559 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -114.365 Dist. restrs. and SS energy: 96.718 (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: 7 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -1246.382283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.382283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.382637 (E_RNA) where: Base-Base interactions energy: -855.303 where: short stacking energy: -404.814 Base-Backbone interact. energy: 3.785 local terms energy: -497.864512 where: bonds (distance) C4'-P energy: -122.515 bonds (distance) P-C4' energy: -121.861 flat angles C4'-P-C4' energy: -112.565 flat angles P-C4'-P energy: -53.115 tors. eta vs tors. theta energy: -87.809 Dist. restrs. and SS energy: 103.000 (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: 6 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -1067.672014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.672014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.373753 (E_RNA) where: Base-Base interactions energy: -755.070 where: short stacking energy: -336.084 Base-Backbone interact. energy: 2.843 local terms energy: -436.146189 where: bonds (distance) C4'-P energy: -104.920 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -83.981 flat angles P-C4'-P energy: -75.525 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 120.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -803.919341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.919341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.011889 (E_RNA) where: Base-Base interactions energy: -541.318 where: short stacking energy: -229.728 Base-Backbone interact. energy: -0.031 local terms energy: -374.662730 where: bonds (distance) C4'-P energy: -87.724 bonds (distance) P-C4' energy: -114.816 flat angles C4'-P-C4' energy: -105.791 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 112.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1779.896165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.896165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.197885 (E_RNA) where: Base-Base interactions energy: -1201.156 where: short stacking energy: -542.034 Base-Backbone interact. energy: -2.891 local terms energy: -653.151199 where: bonds (distance) C4'-P energy: -139.051 bonds (distance) P-C4' energy: -141.260 flat angles C4'-P-C4' energy: -141.266 flat angles P-C4'-P energy: -91.273 tors. eta vs tors. theta energy: -140.301 Dist. restrs. and SS energy: 77.302 (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: 3 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -1581.545859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.545859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.724330 (E_RNA) where: Base-Base interactions energy: -1080.544 where: short stacking energy: -489.352 Base-Backbone interact. energy: -5.101 local terms energy: -615.079273 where: bonds (distance) C4'-P energy: -129.455 bonds (distance) P-C4' energy: -149.533 flat angles C4'-P-C4' energy: -134.137 flat angles P-C4'-P energy: -91.334 tors. eta vs tors. theta energy: -110.621 Dist. restrs. and SS energy: 119.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -1442.226068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.226068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.820148 (E_RNA) where: Base-Base interactions energy: -959.011 where: short stacking energy: -435.383 Base-Backbone interact. energy: -2.156 local terms energy: -585.653450 where: bonds (distance) C4'-P energy: -130.957 bonds (distance) P-C4' energy: -141.360 flat angles C4'-P-C4' energy: -138.900 flat angles P-C4'-P energy: -61.075 tors. eta vs tors. theta energy: -113.362 Dist. restrs. and SS energy: 104.594 (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: 1 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -1463.728999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.728999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.506674 (E_RNA) where: Base-Base interactions energy: -974.718 where: short stacking energy: -447.565 Base-Backbone interact. energy: 8.076 local terms energy: -574.864832 where: bonds (distance) C4'-P energy: -118.264 bonds (distance) P-C4' energy: -124.664 flat angles C4'-P-C4' energy: -128.463 flat angles P-C4'-P energy: -82.465 tors. eta vs tors. theta energy: -121.010 Dist. restrs. and SS energy: 77.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -1361.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.280669 (E_RNA) where: Base-Base interactions energy: -912.835 where: short stacking energy: -438.960 Base-Backbone interact. energy: -2.561 local terms energy: -550.884804 where: bonds (distance) C4'-P energy: -114.914 bonds (distance) P-C4' energy: -113.969 flat angles C4'-P-C4' energy: -129.235 flat angles P-C4'-P energy: -80.739 tors. eta vs tors. theta energy: -112.028 Dist. restrs. and SS energy: 104.286 (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: 26 Temperature: 1.221429 Total energy: -1234.422342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.422342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.135369 (E_RNA) where: Base-Base interactions energy: -846.630 where: short stacking energy: -374.941 Base-Backbone interact. energy: -1.548 local terms energy: -489.957440 where: bonds (distance) C4'-P energy: -104.907 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -120.920 flat angles P-C4'-P energy: -67.146 tors. eta vs tors. theta energy: -76.084 Dist. restrs. and SS energy: 103.713 (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: 6 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -1075.685542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.685542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.962068 (E_RNA) where: Base-Base interactions energy: -702.689 where: short stacking energy: -336.088 Base-Backbone interact. energy: -1.491 local terms energy: -496.781890 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -115.760 flat angles C4'-P-C4' energy: -112.754 flat angles P-C4'-P energy: -64.708 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 125.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -824.710959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.710959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.542499 (E_RNA) where: Base-Base interactions energy: -555.018 where: short stacking energy: -275.115 Base-Backbone interact. energy: 9.490 local terms energy: -391.014302 where: bonds (distance) C4'-P energy: -106.506 bonds (distance) P-C4' energy: -107.820 flat angles C4'-P-C4' energy: -91.480 flat angles P-C4'-P energy: -57.208 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 111.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1811.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.032032 (E_RNA) where: Base-Base interactions energy: -1220.427 where: short stacking energy: -576.333 Base-Backbone interact. energy: -2.554 local terms energy: -668.051241 where: bonds (distance) C4'-P energy: -136.562 bonds (distance) P-C4' energy: -130.252 flat angles C4'-P-C4' energy: -149.187 flat angles P-C4'-P energy: -107.349 tors. eta vs tors. theta energy: -144.702 Dist. restrs. and SS energy: 79.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -1612.568194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.568194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.796936 (E_RNA) where: Base-Base interactions energy: -1123.046 where: short stacking energy: -508.500 Base-Backbone interact. energy: -4.904 local terms energy: -595.846900 where: bonds (distance) C4'-P energy: -128.091 bonds (distance) P-C4' energy: -137.425 flat angles C4'-P-C4' energy: -141.383 flat angles P-C4'-P energy: -70.435 tors. eta vs tors. theta energy: -118.513 Dist. restrs. and SS energy: 111.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -1465.117571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.117571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.388280 (E_RNA) where: Base-Base interactions energy: -974.494 where: short stacking energy: -436.591 Base-Backbone interact. energy: -3.464 local terms energy: -588.431091 where: bonds (distance) C4'-P energy: -134.311 bonds (distance) P-C4' energy: -125.825 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -107.945 Dist. restrs. and SS energy: 101.271 (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: 1 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -1513.202231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.202231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.028115 (E_RNA) where: Base-Base interactions energy: -1024.612 where: short stacking energy: -474.344 Base-Backbone interact. energy: 8.257 local terms energy: -566.673405 where: bonds (distance) C4'-P energy: -123.820 bonds (distance) P-C4' energy: -125.237 flat angles C4'-P-C4' energy: -108.833 flat angles P-C4'-P energy: -71.452 tors. eta vs tors. theta energy: -137.331 Dist. restrs. and SS energy: 69.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -1353.710634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.710634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.323251 (E_RNA) where: Base-Base interactions energy: -894.615 where: short stacking energy: -437.856 Base-Backbone interact. energy: 4.161 local terms energy: -561.868647 where: bonds (distance) C4'-P energy: -126.960 bonds (distance) P-C4' energy: -137.186 flat angles C4'-P-C4' energy: -112.542 flat angles P-C4'-P energy: -77.262 tors. eta vs tors. theta energy: -107.918 Dist. restrs. and SS energy: 98.613 (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: 7 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -1181.516076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.516076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.293548 (E_RNA) where: Base-Base interactions energy: -824.997 where: short stacking energy: -388.073 Base-Backbone interact. energy: 4.267 local terms energy: -469.563583 where: bonds (distance) C4'-P energy: -114.440 bonds (distance) P-C4' energy: -111.633 flat angles C4'-P-C4' energy: -104.150 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 108.777 (S_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: 1.285714 Total energy: -1071.560982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.560982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.515312 (E_RNA) where: Base-Base interactions energy: -730.356 where: short stacking energy: -338.980 Base-Backbone interact. energy: 0.354 local terms energy: -459.513262 where: bonds (distance) C4'-P energy: -95.761 bonds (distance) P-C4' energy: -115.686 flat angles C4'-P-C4' energy: -115.912 flat angles P-C4'-P energy: -72.866 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 117.954 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -895.418348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.418348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.458639 (E_RNA) where: Base-Base interactions energy: -586.383 where: short stacking energy: -277.801 Base-Backbone interact. energy: 4.756 local terms energy: -417.832291 where: bonds (distance) C4'-P energy: -106.752 bonds (distance) P-C4' energy: -126.843 flat angles C4'-P-C4' energy: -96.596 flat angles P-C4'-P energy: -54.285 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 104.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1785.073025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.073025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.260901 (E_RNA) where: Base-Base interactions energy: -1217.113 where: short stacking energy: -515.168 Base-Backbone interact. energy: -1.755 local terms energy: -636.393099 where: bonds (distance) C4'-P energy: -138.782 bonds (distance) P-C4' energy: -136.443 flat angles C4'-P-C4' energy: -126.243 flat angles P-C4'-P energy: -98.283 tors. eta vs tors. theta energy: -136.642 Dist. restrs. and SS energy: 70.188 (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: 3 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -1617.319025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.319025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.491100 (E_RNA) where: Base-Base interactions energy: -1116.635 where: short stacking energy: -510.862 Base-Backbone interact. energy: -0.707 local terms energy: -614.148949 where: bonds (distance) C4'-P energy: -126.352 bonds (distance) P-C4' energy: -152.026 flat angles C4'-P-C4' energy: -124.006 flat angles P-C4'-P energy: -89.783 tors. eta vs tors. theta energy: -121.982 Dist. restrs. and SS energy: 114.172 (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: 1 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -1561.483450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.483450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.963280 (E_RNA) where: Base-Base interactions energy: -1065.962 where: short stacking energy: -476.396 Base-Backbone interact. energy: 12.166 local terms energy: -575.167163 where: bonds (distance) C4'-P energy: -125.768 bonds (distance) P-C4' energy: -136.344 flat angles C4'-P-C4' energy: -116.291 flat angles P-C4'-P energy: -76.392 tors. eta vs tors. theta energy: -120.373 Dist. restrs. and SS energy: 67.480 (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: 5 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -1404.239406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.239406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.036236 (E_RNA) where: Base-Base interactions energy: -955.366 where: short stacking energy: -424.156 Base-Backbone interact. energy: -5.753 local terms energy: -549.916487 where: bonds (distance) C4'-P energy: -132.259 bonds (distance) P-C4' energy: -134.691 flat angles C4'-P-C4' energy: -126.959 flat angles P-C4'-P energy: -47.462 tors. eta vs tors. theta energy: -108.546 Dist. restrs. and SS energy: 106.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -1382.487037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.487037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.554218 (E_RNA) where: Base-Base interactions energy: -907.046 where: short stacking energy: -412.871 Base-Backbone interact. energy: -2.947 local terms energy: -571.561765 where: bonds (distance) C4'-P energy: -132.822 bonds (distance) P-C4' energy: -119.174 flat angles C4'-P-C4' energy: -130.308 flat angles P-C4'-P energy: -85.209 tors. eta vs tors. theta energy: -104.050 Dist. restrs. and SS energy: 99.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -1185.150107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.150107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.666818 (E_RNA) where: Base-Base interactions energy: -804.086 where: short stacking energy: -349.254 Base-Backbone interact. energy: 0.854 local terms energy: -493.434890 where: bonds (distance) C4'-P energy: -123.696 bonds (distance) P-C4' energy: -120.693 flat angles C4'-P-C4' energy: -115.167 flat angles P-C4'-P energy: -66.624 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 111.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -1134.639079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.639079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.934341 (E_RNA) where: Base-Base interactions energy: -782.546 where: short stacking energy: -351.720 Base-Backbone interact. energy: 5.976 local terms energy: -468.364031 where: bonds (distance) C4'-P energy: -103.608 bonds (distance) P-C4' energy: -115.582 flat angles C4'-P-C4' energy: -101.398 flat angles P-C4'-P energy: -67.745 tors. eta vs tors. theta energy: -80.031 Dist. restrs. and SS energy: 110.295 (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: 28 Temperature: 1.350000 Total energy: -842.796653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.796653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.566769 (E_RNA) where: Base-Base interactions energy: -546.441 where: short stacking energy: -276.820 Base-Backbone interact. energy: 0.245 local terms energy: -411.370349 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -117.221 flat angles C4'-P-C4' energy: -88.918 flat angles P-C4'-P energy: -64.178 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 114.770 (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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1821.764570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.764570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.490235 (E_RNA) where: Base-Base interactions energy: -1239.666 where: short stacking energy: -559.036 Base-Backbone interact. energy: 0.302 local terms energy: -658.125585 where: bonds (distance) C4'-P energy: -138.422 bonds (distance) P-C4' energy: -149.611 flat angles C4'-P-C4' energy: -143.296 flat angles P-C4'-P energy: -82.889 tors. eta vs tors. theta energy: -143.908 Dist. restrs. and SS energy: 75.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -1596.641615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.641615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.817439 (E_RNA) where: Base-Base interactions energy: -1099.783 where: short stacking energy: -475.621 Base-Backbone interact. energy: -4.069 local terms energy: -607.965407 where: bonds (distance) C4'-P energy: -142.791 bonds (distance) P-C4' energy: -138.709 flat angles C4'-P-C4' energy: -114.680 flat angles P-C4'-P energy: -93.585 tors. eta vs tors. theta energy: -118.200 Dist. restrs. and SS energy: 115.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -1596.247412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.247412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.550432 (E_RNA) where: Base-Base interactions energy: -1133.174 where: short stacking energy: -494.050 Base-Backbone interact. energy: 14.691 local terms energy: -559.067489 where: bonds (distance) C4'-P energy: -130.762 bonds (distance) P-C4' energy: -126.069 flat angles C4'-P-C4' energy: -122.105 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -105.777 Dist. restrs. and SS energy: 81.303 (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: 29 Temperature: 1.092857 Total energy: -1429.379000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.379000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.216258 (E_RNA) where: Base-Base interactions energy: -947.709 where: short stacking energy: -426.200 Base-Backbone interact. energy: -1.791 local terms energy: -582.715784 where: bonds (distance) C4'-P energy: -154.133 bonds (distance) P-C4' energy: -130.902 flat angles C4'-P-C4' energy: -116.718 flat angles P-C4'-P energy: -68.582 tors. eta vs tors. theta energy: -112.379 Dist. restrs. and SS energy: 102.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -1355.279903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.279903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.890446 (E_RNA) where: Base-Base interactions energy: -916.112 where: short stacking energy: -452.474 Base-Backbone interact. energy: 2.958 local terms energy: -535.736332 where: bonds (distance) C4'-P energy: -126.753 bonds (distance) P-C4' energy: -115.042 flat angles C4'-P-C4' energy: -120.022 flat angles P-C4'-P energy: -54.079 tors. eta vs tors. theta energy: -119.841 Dist. restrs. and SS energy: 93.611 (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: 6 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -1221.938409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.938409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.084322 (E_RNA) where: Base-Base interactions energy: -784.348 where: short stacking energy: -384.725 Base-Backbone interact. energy: 4.702 local terms energy: -545.438743 where: bonds (distance) C4'-P energy: -126.906 bonds (distance) P-C4' energy: -125.787 flat angles C4'-P-C4' energy: -120.258 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -92.995 Dist. restrs. and SS energy: 103.146 (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: 7 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -1167.178092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.178092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.885788 (E_RNA) where: Base-Base interactions energy: -841.772 where: short stacking energy: -385.513 Base-Backbone interact. energy: -2.421 local terms energy: -440.692536 where: bonds (distance) C4'-P energy: -111.659 bonds (distance) P-C4' energy: -107.628 flat angles C4'-P-C4' energy: -100.876 flat angles P-C4'-P energy: -55.336 tors. eta vs tors. theta energy: -65.194 Dist. restrs. and SS energy: 117.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -781.300620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.300620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.286898 (E_RNA) where: Base-Base interactions energy: -504.489 where: short stacking energy: -258.282 Base-Backbone interact. energy: 6.295 local terms energy: -409.093201 where: bonds (distance) C4'-P energy: -112.850 bonds (distance) P-C4' energy: -116.171 flat angles C4'-P-C4' energy: -103.345 flat angles P-C4'-P energy: -49.044 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 125.986 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1828.329963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.329963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.543649 (E_RNA) where: Base-Base interactions energy: -1239.296 where: short stacking energy: -545.443 Base-Backbone interact. energy: 0.590 local terms energy: -668.837030 where: bonds (distance) C4'-P energy: -142.232 bonds (distance) P-C4' energy: -142.326 flat angles C4'-P-C4' energy: -138.848 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -155.578 Dist. restrs. and SS energy: 79.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -1593.374937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.374937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.832860 (E_RNA) where: Base-Base interactions energy: -1093.763 where: short stacking energy: -500.685 Base-Backbone interact. energy: -3.384 local terms energy: -607.686393 where: bonds (distance) C4'-P energy: -124.979 bonds (distance) P-C4' energy: -130.207 flat angles C4'-P-C4' energy: -135.015 flat angles P-C4'-P energy: -84.492 tors. eta vs tors. theta energy: -132.994 Dist. restrs. and SS energy: 111.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -1614.776807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.776807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.343514 (E_RNA) where: Base-Base interactions energy: -1112.909 where: short stacking energy: -484.070 Base-Backbone interact. energy: 14.935 local terms energy: -595.369097 where: bonds (distance) C4'-P energy: -133.617 bonds (distance) P-C4' energy: -125.990 flat angles C4'-P-C4' energy: -134.103 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -119.304 Dist. restrs. and SS energy: 78.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -1417.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.569595 (E_RNA) where: Base-Base interactions energy: -941.792 where: short stacking energy: -423.031 Base-Backbone interact. energy: -1.411 local terms energy: -578.366919 where: bonds (distance) C4'-P energy: -137.531 bonds (distance) P-C4' energy: -127.354 flat angles C4'-P-C4' energy: -125.874 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -100.840 Dist. restrs. and SS energy: 104.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -1336.940929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.940929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.142208 (E_RNA) where: Base-Base interactions energy: -918.058 where: short stacking energy: -454.478 Base-Backbone interact. energy: -1.741 local terms energy: -525.343840 where: bonds (distance) C4'-P energy: -110.005 bonds (distance) P-C4' energy: -118.743 flat angles C4'-P-C4' energy: -120.431 flat angles P-C4'-P energy: -74.479 tors. eta vs tors. theta energy: -101.685 Dist. restrs. and SS energy: 108.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -1219.192472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.192472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.777848 (E_RNA) where: Base-Base interactions energy: -813.241 where: short stacking energy: -375.069 Base-Backbone interact. energy: -1.129 local terms energy: -523.407616 where: bonds (distance) C4'-P energy: -128.727 bonds (distance) P-C4' energy: -120.899 flat angles C4'-P-C4' energy: -123.263 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -84.627 Dist. restrs. and SS energy: 118.585 (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: 7 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -1146.455993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.455993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.773947 (E_RNA) where: Base-Base interactions energy: -760.556 where: short stacking energy: -345.788 Base-Backbone interact. energy: -0.042 local terms energy: -485.176129 where: bonds (distance) C4'-P energy: -129.031 bonds (distance) P-C4' energy: -132.765 flat angles C4'-P-C4' energy: -112.231 flat angles P-C4'-P energy: -49.436 tors. eta vs tors. theta energy: -61.713 Dist. restrs. and SS energy: 99.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -800.675467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.675467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.356451 (E_RNA) where: Base-Base interactions energy: -516.174 where: short stacking energy: -274.576 Base-Backbone interact. energy: -1.437 local terms energy: -408.746181 where: bonds (distance) C4'-P energy: -104.112 bonds (distance) P-C4' energy: -106.430 flat angles C4'-P-C4' energy: -102.893 flat angles P-C4'-P energy: -58.216 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 125.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1849.201665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.201665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.034519 (E_RNA) where: Base-Base interactions energy: -1229.576 where: short stacking energy: -575.421 Base-Backbone interact. energy: 0.305 local terms energy: -696.763665 where: bonds (distance) C4'-P energy: -147.775 bonds (distance) P-C4' energy: -145.041 flat angles C4'-P-C4' energy: -151.207 flat angles P-C4'-P energy: -91.919 tors. eta vs tors. theta energy: -160.822 Dist. restrs. and SS energy: 76.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -1619.876409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.876409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.242472 (E_RNA) where: Base-Base interactions energy: -1114.904 where: short stacking energy: -474.077 Base-Backbone interact. energy: -4.218 local terms energy: -603.119997 where: bonds (distance) C4'-P energy: -134.693 bonds (distance) P-C4' energy: -138.439 flat angles C4'-P-C4' energy: -137.860 flat angles P-C4'-P energy: -68.704 tors. eta vs tors. theta energy: -123.424 Dist. restrs. and SS energy: 102.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -1583.272725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.272725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.285415 (E_RNA) where: Base-Base interactions energy: -1077.402 where: short stacking energy: -502.747 Base-Backbone interact. energy: 15.816 local terms energy: -600.699380 where: bonds (distance) C4'-P energy: -127.377 bonds (distance) P-C4' energy: -129.022 flat angles C4'-P-C4' energy: -136.046 flat angles P-C4'-P energy: -89.509 tors. eta vs tors. theta energy: -118.745 Dist. restrs. and SS energy: 79.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -1481.061656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.061656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.669324 (E_RNA) where: Base-Base interactions energy: -1005.105 where: short stacking energy: -501.949 Base-Backbone interact. energy: -2.778 local terms energy: -581.786548 where: bonds (distance) C4'-P energy: -131.106 bonds (distance) P-C4' energy: -123.157 flat angles C4'-P-C4' energy: -128.329 flat angles P-C4'-P energy: -67.890 tors. eta vs tors. theta energy: -131.305 Dist. restrs. and SS energy: 108.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -1318.608777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.608777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.986857 (E_RNA) where: Base-Base interactions energy: -914.901 where: short stacking energy: -451.577 Base-Backbone interact. energy: -1.916 local terms energy: -519.169612 where: bonds (distance) C4'-P energy: -116.492 bonds (distance) P-C4' energy: -124.238 flat angles C4'-P-C4' energy: -128.469 flat angles P-C4'-P energy: -53.498 tors. eta vs tors. theta energy: -96.473 Dist. restrs. and SS energy: 117.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -1251.041770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.041770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.580226 (E_RNA) where: Base-Base interactions energy: -858.909 where: short stacking energy: -382.103 Base-Backbone interact. energy: -2.632 local terms energy: -502.039627 where: bonds (distance) C4'-P energy: -120.916 bonds (distance) P-C4' energy: -130.933 flat angles C4'-P-C4' energy: -100.998 flat angles P-C4'-P energy: -65.587 tors. eta vs tors. theta energy: -83.606 Dist. restrs. and SS energy: 112.538 (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: 31 Temperature: 1.285714 Total energy: -1156.172701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.172701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.461111 (E_RNA) where: Base-Base interactions energy: -776.244 where: short stacking energy: -357.127 Base-Backbone interact. energy: -1.547 local terms energy: -464.670218 where: bonds (distance) C4'-P energy: -106.090 bonds (distance) P-C4' energy: -110.320 flat angles C4'-P-C4' energy: -108.374 flat angles P-C4'-P energy: -48.145 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: 86.288 (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: 31 Temperature: 1.350000 Total energy: -831.578916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.578916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.018781 (E_RNA) where: Base-Base interactions energy: -547.024 where: short stacking energy: -270.606 Base-Backbone interact. energy: 1.666 local terms energy: -399.660452 where: bonds (distance) C4'-P energy: -100.988 bonds (distance) P-C4' energy: -104.461 flat angles C4'-P-C4' energy: -102.693 flat angles P-C4'-P energy: -63.318 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 113.440 (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: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1830.151464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.151464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.633615 (E_RNA) where: Base-Base interactions energy: -1228.619 where: short stacking energy: -560.014 Base-Backbone interact. energy: -1.051 local terms energy: -675.963873 where: bonds (distance) C4'-P energy: -138.967 bonds (distance) P-C4' energy: -146.059 flat angles C4'-P-C4' energy: -137.719 flat angles P-C4'-P energy: -100.637 tors. eta vs tors. theta energy: -152.582 Dist. restrs. and SS energy: 75.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -1575.803798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.803798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.817706 (E_RNA) where: Base-Base interactions energy: -1092.893 where: short stacking energy: -497.070 Base-Backbone interact. energy: -0.981 local terms energy: -588.943102 where: bonds (distance) C4'-P energy: -119.575 bonds (distance) P-C4' energy: -140.321 flat angles C4'-P-C4' energy: -135.206 flat angles P-C4'-P energy: -68.758 tors. eta vs tors. theta energy: -125.083 Dist. restrs. and SS energy: 107.014 (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: 1 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -1555.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.166378 (E_RNA) where: Base-Base interactions energy: -1084.390 where: short stacking energy: -500.021 Base-Backbone interact. energy: 15.669 local terms energy: -567.446148 where: bonds (distance) C4'-P energy: -113.029 bonds (distance) P-C4' energy: -139.212 flat angles C4'-P-C4' energy: -114.160 flat angles P-C4'-P energy: -76.543 tors. eta vs tors. theta energy: -124.502 Dist. restrs. and SS energy: 80.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -1486.629955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.629955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.289558 (E_RNA) where: Base-Base interactions energy: -1011.986 where: short stacking energy: -481.124 Base-Backbone interact. energy: 3.634 local terms energy: -591.937274 where: bonds (distance) C4'-P energy: -128.122 bonds (distance) P-C4' energy: -136.477 flat angles C4'-P-C4' energy: -131.663 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -124.145 Dist. restrs. and SS energy: 113.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -1368.761081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.761081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.276156 (E_RNA) where: Base-Base interactions energy: -920.313 where: short stacking energy: -449.347 Base-Backbone interact. energy: 0.768 local terms energy: -558.731867 where: bonds (distance) C4'-P energy: -108.135 bonds (distance) P-C4' energy: -125.192 flat angles C4'-P-C4' energy: -131.993 flat angles P-C4'-P energy: -79.234 tors. eta vs tors. theta energy: -114.177 Dist. restrs. and SS energy: 109.515 (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: 6 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -1283.780103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1283.780103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.347478 (E_RNA) where: Base-Base interactions energy: -879.530 where: short stacking energy: -395.626 Base-Backbone interact. energy: -1.685 local terms energy: -500.132418 where: bonds (distance) C4'-P energy: -114.562 bonds (distance) P-C4' energy: -105.604 flat angles C4'-P-C4' energy: -121.980 flat angles P-C4'-P energy: -68.558 tors. eta vs tors. theta energy: -89.429 Dist. restrs. and SS energy: 97.567 (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: 7 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -1096.353241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.353241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.493171 (E_RNA) where: Base-Base interactions energy: -751.310 where: short stacking energy: -332.441 Base-Backbone interact. energy: 1.353 local terms energy: -449.535853 where: bonds (distance) C4'-P energy: -119.040 bonds (distance) P-C4' energy: -129.478 flat angles C4'-P-C4' energy: -94.095 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 103.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -796.275338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.275338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.015503 (E_RNA) where: Base-Base interactions energy: -515.699 where: short stacking energy: -215.456 Base-Backbone interact. energy: 4.016 local terms energy: -409.331820 where: bonds (distance) C4'-P energy: -91.017 bonds (distance) P-C4' energy: -115.692 flat angles C4'-P-C4' energy: -118.991 flat angles P-C4'-P energy: -61.771 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 124.740 (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: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1820.663402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.663402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.209257 (E_RNA) where: Base-Base interactions energy: -1219.944 where: short stacking energy: -564.104 Base-Backbone interact. energy: -1.614 local terms energy: -676.650964 where: bonds (distance) C4'-P energy: -119.268 bonds (distance) P-C4' energy: -151.017 flat angles C4'-P-C4' energy: -152.605 flat angles P-C4'-P energy: -101.692 tors. eta vs tors. theta energy: -152.068 Dist. restrs. and SS energy: 77.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -1677.918523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.918523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.708971 (E_RNA) where: Base-Base interactions energy: -1155.729 where: short stacking energy: -531.875 Base-Backbone interact. energy: 14.974 local terms energy: -617.954647 where: bonds (distance) C4'-P energy: -123.964 bonds (distance) P-C4' energy: -145.860 flat angles C4'-P-C4' energy: -137.137 flat angles P-C4'-P energy: -76.679 tors. eta vs tors. theta energy: -134.315 Dist. restrs. and SS energy: 80.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -1547.503325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.503325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.512245 (E_RNA) where: Base-Base interactions energy: -1084.724 where: short stacking energy: -467.994 Base-Backbone interact. energy: -2.378 local terms energy: -576.410319 where: bonds (distance) C4'-P energy: -135.785 bonds (distance) P-C4' energy: -129.764 flat angles C4'-P-C4' energy: -109.981 flat angles P-C4'-P energy: -85.027 tors. eta vs tors. theta energy: -115.852 Dist. restrs. and SS energy: 116.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -1396.202812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.202812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.950810 (E_RNA) where: Base-Base interactions energy: -951.732 where: short stacking energy: -433.193 Base-Backbone interact. energy: 3.665 local terms energy: -563.884108 where: bonds (distance) C4'-P energy: -144.203 bonds (distance) P-C4' energy: -115.174 flat angles C4'-P-C4' energy: -110.698 flat angles P-C4'-P energy: -77.614 tors. eta vs tors. theta energy: -116.195 Dist. restrs. and SS energy: 115.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -1387.241700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.241700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.671535 (E_RNA) where: Base-Base interactions energy: -960.435 where: short stacking energy: -466.695 Base-Backbone interact. energy: -2.065 local terms energy: -543.171253 where: bonds (distance) C4'-P energy: -104.195 bonds (distance) P-C4' energy: -126.565 flat angles C4'-P-C4' energy: -135.464 flat angles P-C4'-P energy: -65.102 tors. eta vs tors. theta energy: -111.846 Dist. restrs. and SS energy: 118.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -1284.111605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.111605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.745615 (E_RNA) where: Base-Base interactions energy: -922.233 where: short stacking energy: -398.252 Base-Backbone interact. energy: 2.039 local terms energy: -469.551178 where: bonds (distance) C4'-P energy: -104.981 bonds (distance) P-C4' energy: -100.467 flat angles C4'-P-C4' energy: -133.136 flat angles P-C4'-P energy: -53.194 tors. eta vs tors. theta energy: -77.773 Dist. restrs. and SS energy: 105.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -1123.688060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.688060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.629723 (E_RNA) where: Base-Base interactions energy: -785.489 where: short stacking energy: -360.587 Base-Backbone interact. energy: -0.710 local terms energy: -432.431306 where: bonds (distance) C4'-P energy: -100.951 bonds (distance) P-C4' energy: -115.030 flat angles C4'-P-C4' energy: -111.329 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -60.292 Dist. restrs. and SS energy: 94.942 (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: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -870.542637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.542637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.327634 (E_RNA) where: Base-Base interactions energy: -588.307 where: short stacking energy: -279.799 Base-Backbone interact. energy: -3.040 local terms energy: -401.979949 where: bonds (distance) C4'-P energy: -107.940 bonds (distance) P-C4' energy: -113.776 flat angles C4'-P-C4' energy: -94.802 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 122.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1857.559553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.559553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.092709 (E_RNA) where: Base-Base interactions energy: -1256.248 where: short stacking energy: -591.332 Base-Backbone interact. energy: -2.042 local terms energy: -667.802049 where: bonds (distance) C4'-P energy: -136.050 bonds (distance) P-C4' energy: -135.551 flat angles C4'-P-C4' energy: -146.098 flat angles P-C4'-P energy: -89.681 tors. eta vs tors. theta energy: -160.422 Dist. restrs. and SS energy: 68.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -1706.064725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.064725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.263532 (E_RNA) where: Base-Base interactions energy: -1176.732 where: short stacking energy: -532.660 Base-Backbone interact. energy: 18.662 local terms energy: -629.192734 where: bonds (distance) C4'-P energy: -128.968 bonds (distance) P-C4' energy: -140.729 flat angles C4'-P-C4' energy: -131.237 flat angles P-C4'-P energy: -81.664 tors. eta vs tors. theta energy: -146.595 Dist. restrs. and SS energy: 81.199 (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: 34 Temperature: 1.028571 Total energy: -1522.405390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.405390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.746517 (E_RNA) where: Base-Base interactions energy: -1048.607 where: short stacking energy: -458.374 Base-Backbone interact. energy: -0.473 local terms energy: -587.666944 where: bonds (distance) C4'-P energy: -132.030 bonds (distance) P-C4' energy: -138.427 flat angles C4'-P-C4' energy: -123.783 flat angles P-C4'-P energy: -83.057 tors. eta vs tors. theta energy: -110.370 Dist. restrs. and SS energy: 114.341 (S_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: 34 Temperature: 1.092857 Total energy: -1386.244398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.244398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.269261 (E_RNA) where: Base-Base interactions energy: -934.369 where: short stacking energy: -422.704 Base-Backbone interact. energy: -1.912 local terms energy: -563.988781 where: bonds (distance) C4'-P energy: -137.110 bonds (distance) P-C4' energy: -119.014 flat angles C4'-P-C4' energy: -122.887 flat angles P-C4'-P energy: -77.028 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: 114.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -1401.416685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.909510 (E_RNA) where: Base-Base interactions energy: -947.164 where: short stacking energy: -452.044 Base-Backbone interact. energy: -4.195 local terms energy: -580.550462 where: bonds (distance) C4'-P energy: -136.585 bonds (distance) P-C4' energy: -131.471 flat angles C4'-P-C4' energy: -133.611 flat angles P-C4'-P energy: -67.485 tors. eta vs tors. theta energy: -111.399 Dist. restrs. and SS energy: 130.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -1324.566817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.566817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.807133 (E_RNA) where: Base-Base interactions energy: -939.769 where: short stacking energy: -426.101 Base-Backbone interact. energy: 0.611 local terms energy: -508.649010 where: bonds (distance) C4'-P energy: -137.343 bonds (distance) P-C4' energy: -117.434 flat angles C4'-P-C4' energy: -116.709 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -92.160 Dist. restrs. and SS energy: 123.240 (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: 7 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -1109.362956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.362956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.360047 (E_RNA) where: Base-Base interactions energy: -790.791 where: short stacking energy: -326.887 Base-Backbone interact. energy: -3.760 local terms energy: -418.808863 where: bonds (distance) C4'-P energy: -99.948 bonds (distance) P-C4' energy: -98.515 flat angles C4'-P-C4' energy: -115.982 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -65.442 Dist. restrs. and SS energy: 103.997 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -928.992631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.992631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.923983 (E_RNA) where: Base-Base interactions energy: -611.333 where: short stacking energy: -299.665 Base-Backbone interact. energy: -2.351 local terms energy: -445.239732 where: bonds (distance) C4'-P energy: -120.306 bonds (distance) P-C4' energy: -107.707 flat angles C4'-P-C4' energy: -120.081 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 129.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1838.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.896948 (E_RNA) where: Base-Base interactions energy: -1242.758 where: short stacking energy: -579.963 Base-Backbone interact. energy: -2.610 local terms energy: -675.529015 where: bonds (distance) C4'-P energy: -147.383 bonds (distance) P-C4' energy: -137.887 flat angles C4'-P-C4' energy: -155.609 flat angles P-C4'-P energy: -89.168 tors. eta vs tors. theta energy: -145.481 Dist. restrs. and SS energy: 82.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -1690.402508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.402508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.268879 (E_RNA) where: Base-Base interactions energy: -1152.892 where: short stacking energy: -557.568 Base-Backbone interact. energy: 18.556 local terms energy: -634.932869 where: bonds (distance) C4'-P energy: -123.008 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -132.896 flat angles P-C4'-P energy: -87.384 tors. eta vs tors. theta energy: -151.128 Dist. restrs. and SS energy: 78.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -1492.044798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.044798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.027991 (E_RNA) where: Base-Base interactions energy: -1033.589 where: short stacking energy: -463.758 Base-Backbone interact. energy: -2.585 local terms energy: -574.854548 where: bonds (distance) C4'-P energy: -117.894 bonds (distance) P-C4' energy: -144.156 flat angles C4'-P-C4' energy: -134.627 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -112.179 Dist. restrs. and SS energy: 118.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -1470.790717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.790717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.389899 (E_RNA) where: Base-Base interactions energy: -979.561 where: short stacking energy: -493.181 Base-Backbone interact. energy: 0.749 local terms energy: -586.577991 where: bonds (distance) C4'-P energy: -120.146 bonds (distance) P-C4' energy: -129.876 flat angles C4'-P-C4' energy: -131.312 flat angles P-C4'-P energy: -84.590 tors. eta vs tors. theta energy: -120.654 Dist. restrs. and SS energy: 94.599 (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: 5 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -1322.727887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.727887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.946102 (E_RNA) where: Base-Base interactions energy: -913.087 where: short stacking energy: -444.934 Base-Backbone interact. energy: 0.734 local terms energy: -518.593044 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -93.943 flat angles C4'-P-C4' energy: -113.971 flat angles P-C4'-P energy: -73.091 tors. eta vs tors. theta energy: -116.644 Dist. restrs. and SS energy: 108.218 (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: 6 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -1336.987189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.987189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.493367 (E_RNA) where: Base-Base interactions energy: -941.548 where: short stacking energy: -416.066 Base-Backbone interact. energy: 5.540 local terms energy: -500.485386 where: bonds (distance) C4'-P energy: -136.369 bonds (distance) P-C4' energy: -118.363 flat angles C4'-P-C4' energy: -101.134 flat angles P-C4'-P energy: -59.875 tors. eta vs tors. theta energy: -84.745 Dist. restrs. and SS energy: 99.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -1063.865383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.865383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.445297 (E_RNA) where: Base-Base interactions energy: -713.058 where: short stacking energy: -347.727 Base-Backbone interact. energy: -1.281 local terms energy: -453.106068 where: bonds (distance) C4'-P energy: -100.269 bonds (distance) P-C4' energy: -121.166 flat angles C4'-P-C4' energy: -96.152 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -79.328 Dist. restrs. and SS energy: 103.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -943.201517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.201517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.113539 (E_RNA) where: Base-Base interactions energy: -616.821 where: short stacking energy: -299.746 Base-Backbone interact. energy: -2.206 local terms energy: -443.086421 where: bonds (distance) C4'-P energy: -89.370 bonds (distance) P-C4' energy: -117.243 flat angles C4'-P-C4' energy: -97.902 flat angles P-C4'-P energy: -69.715 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 118.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1818.897359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.897359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.908131 (E_RNA) where: Base-Base interactions energy: -1240.001 where: short stacking energy: -573.355 Base-Backbone interact. energy: -0.095 local terms energy: -655.812618 where: bonds (distance) C4'-P energy: -125.478 bonds (distance) P-C4' energy: -150.177 flat angles C4'-P-C4' energy: -148.801 flat angles P-C4'-P energy: -79.407 tors. eta vs tors. theta energy: -151.950 Dist. restrs. and SS energy: 77.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -1690.285479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.285479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.707183 (E_RNA) where: Base-Base interactions energy: -1156.369 where: short stacking energy: -547.007 Base-Backbone interact. energy: 9.957 local terms energy: -628.295611 where: bonds (distance) C4'-P energy: -128.085 bonds (distance) P-C4' energy: -145.257 flat angles C4'-P-C4' energy: -140.463 flat angles P-C4'-P energy: -62.179 tors. eta vs tors. theta energy: -152.312 Dist. restrs. and SS energy: 84.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -1544.514611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.514611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.006911 (E_RNA) where: Base-Base interactions energy: -1085.687 where: short stacking energy: -461.587 Base-Backbone interact. energy: -0.086 local terms energy: -565.233878 where: bonds (distance) C4'-P energy: -111.921 bonds (distance) P-C4' energy: -129.457 flat angles C4'-P-C4' energy: -122.401 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -108.064 Dist. restrs. and SS energy: 106.492 (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: 8 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -1491.092475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.092475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.201079 (E_RNA) where: Base-Base interactions energy: -995.365 where: short stacking energy: -476.159 Base-Backbone interact. energy: 0.610 local terms energy: -597.446801 where: bonds (distance) C4'-P energy: -119.874 bonds (distance) P-C4' energy: -127.476 flat angles C4'-P-C4' energy: -142.652 flat angles P-C4'-P energy: -78.504 tors. eta vs tors. theta energy: -128.942 Dist. restrs. and SS energy: 101.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -1390.463277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.463277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.653906 (E_RNA) where: Base-Base interactions energy: -952.565 where: short stacking energy: -446.447 Base-Backbone interact. energy: 2.863 local terms energy: -547.952256 where: bonds (distance) C4'-P energy: -130.891 bonds (distance) P-C4' energy: -126.656 flat angles C4'-P-C4' energy: -121.753 flat angles P-C4'-P energy: -71.090 tors. eta vs tors. theta energy: -97.562 Dist. restrs. and SS energy: 107.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -1249.650587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.650587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.468089 (E_RNA) where: Base-Base interactions energy: -844.330 where: short stacking energy: -362.255 Base-Backbone interact. energy: 1.197 local terms energy: -510.335217 where: bonds (distance) C4'-P energy: -109.092 bonds (distance) P-C4' energy: -122.646 flat angles C4'-P-C4' energy: -120.472 flat angles P-C4'-P energy: -66.844 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 103.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -1074.677947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.677947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.856518 (E_RNA) where: Base-Base interactions energy: -692.880 where: short stacking energy: -311.070 Base-Backbone interact. energy: -2.523 local terms energy: -487.453355 where: bonds (distance) C4'-P energy: -116.988 bonds (distance) P-C4' energy: -121.034 flat angles C4'-P-C4' energy: -112.203 flat angles P-C4'-P energy: -67.889 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 108.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -859.409410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.409410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.164192 (E_RNA) where: Base-Base interactions energy: -574.379 where: short stacking energy: -265.838 Base-Backbone interact. energy: -1.275 local terms energy: -407.510837 where: bonds (distance) C4'-P energy: -99.867 bonds (distance) P-C4' energy: -113.705 flat angles C4'-P-C4' energy: -112.257 flat angles P-C4'-P energy: -40.348 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 123.755 (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: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -1839.493132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.493132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.248997 (E_RNA) where: Base-Base interactions energy: -1264.684 where: short stacking energy: -583.964 Base-Backbone interact. energy: -1.277 local terms energy: -654.288341 where: bonds (distance) C4'-P energy: -134.066 bonds (distance) P-C4' energy: -133.437 flat angles C4'-P-C4' energy: -138.654 flat angles P-C4'-P energy: -99.105 tors. eta vs tors. theta energy: -149.026 Dist. restrs. and SS energy: 80.756 (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: 1 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -1709.115258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.115258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.179634 (E_RNA) where: Base-Base interactions energy: -1159.529 where: short stacking energy: -560.974 Base-Backbone interact. energy: 15.764 local terms energy: -647.414348 where: bonds (distance) C4'-P energy: -143.885 bonds (distance) P-C4' energy: -140.114 flat angles C4'-P-C4' energy: -126.732 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: -157.175 Dist. restrs. and SS energy: 82.064 (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: 3 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -1495.864214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.864214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.616682 (E_RNA) where: Base-Base interactions energy: -1031.645 where: short stacking energy: -425.149 Base-Backbone interact. energy: -1.484 local terms energy: -563.488020 where: bonds (distance) C4'-P energy: -145.444 bonds (distance) P-C4' energy: -121.530 flat angles C4'-P-C4' energy: -115.425 flat angles P-C4'-P energy: -76.291 tors. eta vs tors. theta energy: -104.799 Dist. restrs. and SS energy: 100.752 (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: 8 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -1483.768779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.768779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.885284 (E_RNA) where: Base-Base interactions energy: -998.021 where: short stacking energy: -483.010 Base-Backbone interact. energy: 0.556 local terms energy: -578.420144 where: bonds (distance) C4'-P energy: -123.861 bonds (distance) P-C4' energy: -130.189 flat angles C4'-P-C4' energy: -123.341 flat angles P-C4'-P energy: -78.196 tors. eta vs tors. theta energy: -122.833 Dist. restrs. and SS energy: 92.117 (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: 6 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -1413.830855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.830855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.962184 (E_RNA) where: Base-Base interactions energy: -961.559 where: short stacking energy: -437.227 Base-Backbone interact. energy: -0.551 local terms energy: -543.851554 where: bonds (distance) C4'-P energy: -133.630 bonds (distance) P-C4' energy: -112.122 flat angles C4'-P-C4' energy: -128.368 flat angles P-C4'-P energy: -68.051 tors. eta vs tors. theta energy: -101.680 Dist. restrs. and SS energy: 92.131 (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: 5 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -1271.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1384.770729 (E_RNA) where: Base-Base interactions energy: -887.664 where: short stacking energy: -414.697 Base-Backbone interact. energy: -1.891 local terms energy: -495.215531 where: bonds (distance) C4'-P energy: -120.686 bonds (distance) P-C4' energy: -110.109 flat angles C4'-P-C4' energy: -97.945 flat angles P-C4'-P energy: -67.417 tors. eta vs tors. theta energy: -99.058 Dist. restrs. and SS energy: 113.133 (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: 7 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -1076.131040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.131040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.051545 (E_RNA) where: Base-Base interactions energy: -721.742 where: short stacking energy: -342.668 Base-Backbone interact. energy: 5.841 local terms energy: -465.150461 where: bonds (distance) C4'-P energy: -110.130 bonds (distance) P-C4' energy: -120.599 flat angles C4'-P-C4' energy: -107.140 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 104.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -860.859602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.859602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.605260 (E_RNA) where: Base-Base interactions energy: -565.956 where: short stacking energy: -272.421 Base-Backbone interact. energy: -2.135 local terms energy: -413.514520 where: bonds (distance) C4'-P energy: -116.108 bonds (distance) P-C4' energy: -120.064 flat angles C4'-P-C4' energy: -86.500 flat angles P-C4'-P energy: -48.522 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 120.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1854.341158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.341158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.031514 (E_RNA) where: Base-Base interactions energy: -1251.698 where: short stacking energy: -603.443 Base-Backbone interact. energy: -4.337 local terms energy: -679.996511 where: bonds (distance) C4'-P energy: -125.980 bonds (distance) P-C4' energy: -149.237 flat angles C4'-P-C4' energy: -147.502 flat angles P-C4'-P energy: -92.293 tors. eta vs tors. theta energy: -164.986 Dist. restrs. and SS energy: 81.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -1756.017893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.017893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.624074 (E_RNA) where: Base-Base interactions energy: -1223.843 where: short stacking energy: -572.589 Base-Backbone interact. energy: 19.281 local terms energy: -634.061871 where: bonds (distance) C4'-P energy: -129.836 bonds (distance) P-C4' energy: -138.987 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -89.432 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: 82.606 (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: 8 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -1577.375395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.375395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.473625 (E_RNA) where: Base-Base interactions energy: -1075.146 where: short stacking energy: -519.224 Base-Backbone interact. energy: 1.987 local terms energy: -597.315335 where: bonds (distance) C4'-P energy: -128.056 bonds (distance) P-C4' energy: -123.887 flat angles C4'-P-C4' energy: -127.594 flat angles P-C4'-P energy: -90.413 tors. eta vs tors. theta energy: -127.365 Dist. restrs. and SS energy: 93.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -1489.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.741691 (E_RNA) where: Base-Base interactions energy: -1066.512 where: short stacking energy: -468.588 Base-Backbone interact. energy: -0.874 local terms energy: -526.355781 where: bonds (distance) C4'-P energy: -124.264 bonds (distance) P-C4' energy: -136.341 flat angles C4'-P-C4' energy: -89.139 flat angles P-C4'-P energy: -59.503 tors. eta vs tors. theta energy: -117.108 Dist. restrs. and SS energy: 104.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -1413.296793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.296793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.725845 (E_RNA) where: Base-Base interactions energy: -946.027 where: short stacking energy: -449.338 Base-Backbone interact. energy: -1.451 local terms energy: -567.247514 where: bonds (distance) C4'-P energy: -129.251 bonds (distance) P-C4' energy: -111.161 flat angles C4'-P-C4' energy: -142.414 flat angles P-C4'-P energy: -72.145 tors. eta vs tors. theta energy: -112.277 Dist. restrs. and SS energy: 101.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -1269.594592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.594592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.948559 (E_RNA) where: Base-Base interactions energy: -850.761 where: short stacking energy: -390.746 Base-Backbone interact. energy: -1.974 local terms energy: -518.213716 where: bonds (distance) C4'-P energy: -110.874 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -114.029 flat angles P-C4'-P energy: -65.463 tors. eta vs tors. theta energy: -103.691 Dist. restrs. and SS energy: 101.354 (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: 7 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -1098.568376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.568376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.724534 (E_RNA) where: Base-Base interactions energy: -712.272 where: short stacking energy: -335.184 Base-Backbone interact. energy: -2.780 local terms energy: -506.672103 where: bonds (distance) C4'-P energy: -115.791 bonds (distance) P-C4' energy: -121.692 flat angles C4'-P-C4' energy: -118.947 flat angles P-C4'-P energy: -69.911 tors. eta vs tors. theta energy: -80.331 Dist. restrs. and SS energy: 123.156 (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: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -899.773432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.773432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.583193 (E_RNA) where: Base-Base interactions energy: -604.594 where: short stacking energy: -275.093 Base-Backbone interact. energy: 0.344 local terms energy: -399.332490 where: bonds (distance) C4'-P energy: -104.061 bonds (distance) P-C4' energy: -104.998 flat angles C4'-P-C4' energy: -103.120 flat angles P-C4'-P energy: -50.960 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 103.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1836.140316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.140316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.207695 (E_RNA) where: Base-Base interactions energy: -1225.499 where: short stacking energy: -585.373 Base-Backbone interact. energy: -3.994 local terms energy: -691.714827 where: bonds (distance) C4'-P energy: -135.294 bonds (distance) P-C4' energy: -150.803 flat angles C4'-P-C4' energy: -147.268 flat angles P-C4'-P energy: -97.879 tors. eta vs tors. theta energy: -160.471 Dist. restrs. and SS energy: 85.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -1819.930709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.930709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.299056 (E_RNA) where: Base-Base interactions energy: -1262.991 where: short stacking energy: -587.570 Base-Backbone interact. energy: 16.540 local terms energy: -652.848215 where: bonds (distance) C4'-P energy: -129.753 bonds (distance) P-C4' energy: -142.385 flat angles C4'-P-C4' energy: -132.274 flat angles P-C4'-P energy: -86.622 tors. eta vs tors. theta energy: -161.814 Dist. restrs. and SS energy: 79.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -1620.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.152354 (E_RNA) where: Base-Base interactions energy: -1083.543 where: short stacking energy: -502.954 Base-Backbone interact. energy: -2.727 local terms energy: -624.882080 where: bonds (distance) C4'-P energy: -123.145 bonds (distance) P-C4' energy: -137.618 flat angles C4'-P-C4' energy: -142.775 flat angles P-C4'-P energy: -95.624 tors. eta vs tors. theta energy: -125.720 Dist. restrs. and SS energy: 90.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -1436.085839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.085839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.534773 (E_RNA) where: Base-Base interactions energy: -990.066 where: short stacking energy: -424.612 Base-Backbone interact. energy: -0.529 local terms energy: -551.939933 where: bonds (distance) C4'-P energy: -133.225 bonds (distance) P-C4' energy: -138.081 flat angles C4'-P-C4' energy: -114.496 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 106.449 (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: 6 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -1375.871535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.871535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.794117 (E_RNA) where: Base-Base interactions energy: -949.546 where: short stacking energy: -450.825 Base-Backbone interact. energy: -0.061 local terms energy: -531.187074 where: bonds (distance) C4'-P energy: -113.431 bonds (distance) P-C4' energy: -106.536 flat angles C4'-P-C4' energy: -121.577 flat angles P-C4'-P energy: -73.337 tors. eta vs tors. theta energy: -116.307 Dist. restrs. and SS energy: 104.923 (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: 5 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -1206.485926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1206.485926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.611549 (E_RNA) where: Base-Base interactions energy: -782.792 where: short stacking energy: -376.204 Base-Backbone interact. energy: -2.319 local terms energy: -526.499672 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -129.799 flat angles C4'-P-C4' energy: -115.508 flat angles P-C4'-P energy: -66.755 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: 105.126 (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: 7 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -1108.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.976440 (E_RNA) where: Base-Base interactions energy: -757.010 where: short stacking energy: -361.876 Base-Backbone interact. energy: -3.061 local terms energy: -460.905472 where: bonds (distance) C4'-P energy: -88.578 bonds (distance) P-C4' energy: -109.048 flat angles C4'-P-C4' energy: -126.499 flat angles P-C4'-P energy: -59.540 tors. eta vs tors. theta energy: -77.240 Dist. restrs. and SS energy: 112.097 (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: 39 Temperature: 1.350000 Total energy: -866.814270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.814270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.103150 (E_RNA) where: Base-Base interactions energy: -588.265 where: short stacking energy: -261.344 Base-Backbone interact. energy: 4.088 local terms energy: -386.926169 where: bonds (distance) C4'-P energy: -83.665 bonds (distance) P-C4' energy: -114.754 flat angles C4'-P-C4' energy: -97.489 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 104.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1850.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.451562 (E_RNA) where: Base-Base interactions energy: -1258.032 where: short stacking energy: -589.795 Base-Backbone interact. energy: -1.487 local terms energy: -665.932351 where: bonds (distance) C4'-P energy: -134.671 bonds (distance) P-C4' energy: -141.809 flat angles C4'-P-C4' energy: -144.793 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -149.392 Dist. restrs. and SS energy: 74.916 (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: 1 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -1769.248385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.248385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.805696 (E_RNA) where: Base-Base interactions energy: -1248.388 where: short stacking energy: -586.158 Base-Backbone interact. energy: 16.638 local terms energy: -625.056134 where: bonds (distance) C4'-P energy: -124.342 bonds (distance) P-C4' energy: -142.348 flat angles C4'-P-C4' energy: -120.787 flat angles P-C4'-P energy: -75.409 tors. eta vs tors. theta energy: -162.170 Dist. restrs. and SS energy: 87.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -1588.921946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.921946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.238929 (E_RNA) where: Base-Base interactions energy: -1094.356 where: short stacking energy: -527.428 Base-Backbone interact. energy: 1.037 local terms energy: -595.919827 where: bonds (distance) C4'-P energy: -123.750 bonds (distance) P-C4' energy: -142.067 flat angles C4'-P-C4' energy: -127.821 flat angles P-C4'-P energy: -76.916 tors. eta vs tors. theta energy: -125.365 Dist. restrs. and SS energy: 100.317 (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: 40 Temperature: 1.092857 Total energy: -1479.207916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.207916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.784444 (E_RNA) where: Base-Base interactions energy: -974.747 where: short stacking energy: -438.956 Base-Backbone interact. energy: -1.943 local terms energy: -598.093697 where: bonds (distance) C4'-P energy: -127.048 bonds (distance) P-C4' energy: -143.336 flat angles C4'-P-C4' energy: -140.623 flat angles P-C4'-P energy: -77.255 tors. eta vs tors. theta energy: -109.831 Dist. restrs. and SS energy: 95.577 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -1357.475188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.475188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.252182 (E_RNA) where: Base-Base interactions energy: -930.903 where: short stacking energy: -418.642 Base-Backbone interact. energy: 0.729 local terms energy: -531.077896 where: bonds (distance) C4'-P energy: -110.212 bonds (distance) P-C4' energy: -130.367 flat angles C4'-P-C4' energy: -128.697 flat angles P-C4'-P energy: -55.924 tors. eta vs tors. theta energy: -105.878 Dist. restrs. and SS energy: 103.777 (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: 5 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -1207.414956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.414956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.583459 (E_RNA) where: Base-Base interactions energy: -796.121 where: short stacking energy: -370.467 Base-Backbone interact. energy: -4.243 local terms energy: -503.219461 where: bonds (distance) C4'-P energy: -121.856 bonds (distance) P-C4' energy: -127.644 flat angles C4'-P-C4' energy: -106.426 flat angles P-C4'-P energy: -62.746 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 96.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -1112.861354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.861354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1229.247612 (E_RNA) where: Base-Base interactions energy: -729.894 where: short stacking energy: -355.773 Base-Backbone interact. energy: 0.979 local terms energy: -500.333386 where: bonds (distance) C4'-P energy: -112.091 bonds (distance) P-C4' energy: -115.902 flat angles C4'-P-C4' energy: -113.169 flat angles P-C4'-P energy: -83.051 tors. eta vs tors. theta energy: -76.121 Dist. restrs. and SS energy: 116.386 (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: 40 Temperature: 1.350000 Total energy: -911.197370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.197370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.790579 (E_RNA) where: Base-Base interactions energy: -575.647 where: short stacking energy: -272.915 Base-Backbone interact. energy: 3.162 local terms energy: -443.305584 where: bonds (distance) C4'-P energy: -107.576 bonds (distance) P-C4' energy: -105.023 flat angles C4'-P-C4' energy: -112.161 flat angles P-C4'-P energy: -62.379 tors. eta vs tors. theta energy: -56.167 Dist. restrs. and SS energy: 104.593 (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: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1856.884401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.884401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.142791 (E_RNA) where: Base-Base interactions energy: -1262.937 where: short stacking energy: -574.307 Base-Backbone interact. energy: -2.431 local terms energy: -665.775275 where: bonds (distance) C4'-P energy: -138.943 bonds (distance) P-C4' energy: -142.110 flat angles C4'-P-C4' energy: -149.431 flat angles P-C4'-P energy: -91.554 tors. eta vs tors. theta energy: -143.738 Dist. restrs. and SS energy: 74.258 (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: 1 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -1770.440517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.440517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.048479 (E_RNA) where: Base-Base interactions energy: -1237.220 where: short stacking energy: -596.396 Base-Backbone interact. energy: 11.337 local terms energy: -639.165311 where: bonds (distance) C4'-P energy: -132.034 bonds (distance) P-C4' energy: -142.773 flat angles C4'-P-C4' energy: -129.464 flat angles P-C4'-P energy: -83.245 tors. eta vs tors. theta energy: -151.649 Dist. restrs. and SS energy: 94.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -1608.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.681421 (E_RNA) where: Base-Base interactions energy: -1090.677 where: short stacking energy: -512.746 Base-Backbone interact. energy: -1.915 local terms energy: -617.089288 where: bonds (distance) C4'-P energy: -122.467 bonds (distance) P-C4' energy: -141.893 flat angles C4'-P-C4' energy: -136.468 flat angles P-C4'-P energy: -84.849 tors. eta vs tors. theta energy: -131.412 Dist. restrs. and SS energy: 101.143 (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: 3 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -1457.746441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1457.746441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.146281 (E_RNA) where: Base-Base interactions energy: -1012.304 where: short stacking energy: -437.483 Base-Backbone interact. energy: 3.486 local terms energy: -541.328699 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -124.539 flat angles C4'-P-C4' energy: -131.447 flat angles P-C4'-P energy: -71.496 tors. eta vs tors. theta energy: -92.903 Dist. restrs. and SS energy: 92.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -1375.026200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.026200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.520394 (E_RNA) where: Base-Base interactions energy: -921.909 where: short stacking energy: -406.807 Base-Backbone interact. energy: 6.491 local terms energy: -542.102587 where: bonds (distance) C4'-P energy: -124.044 bonds (distance) P-C4' energy: -122.508 flat angles C4'-P-C4' energy: -112.218 flat angles P-C4'-P energy: -85.537 tors. eta vs tors. theta energy: -97.796 Dist. restrs. and SS energy: 82.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -1220.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.559369 (E_RNA) where: Base-Base interactions energy: -792.766 where: short stacking energy: -384.778 Base-Backbone interact. energy: -4.855 local terms energy: -524.938663 where: bonds (distance) C4'-P energy: -105.666 bonds (distance) P-C4' energy: -132.013 flat angles C4'-P-C4' energy: -123.287 flat angles P-C4'-P energy: -78.028 tors. eta vs tors. theta energy: -85.944 Dist. restrs. and SS energy: 102.330 (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: 41 Temperature: 1.285714 Total energy: -1170.159843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.159843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.809018 (E_RNA) where: Base-Base interactions energy: -794.728 where: short stacking energy: -353.260 Base-Backbone interact. energy: 3.459 local terms energy: -482.539594 where: bonds (distance) C4'-P energy: -111.716 bonds (distance) P-C4' energy: -118.743 flat angles C4'-P-C4' energy: -94.601 flat angles P-C4'-P energy: -64.283 tors. eta vs tors. theta energy: -93.197 Dist. restrs. and SS energy: 103.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1050.528057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.528057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.399614 (E_RNA) where: Base-Base interactions energy: -748.373 where: short stacking energy: -334.839 Base-Backbone interact. energy: 1.850 local terms energy: -417.875827 where: bonds (distance) C4'-P energy: -97.680 bonds (distance) P-C4' energy: -91.472 flat angles C4'-P-C4' energy: -117.649 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 113.872 (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: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1834.531543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.531543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.342424 (E_RNA) where: Base-Base interactions energy: -1267.316 where: short stacking energy: -613.152 Base-Backbone interact. energy: 17.867 local terms energy: -672.892891 where: bonds (distance) C4'-P energy: -132.992 bonds (distance) P-C4' energy: -135.176 flat angles C4'-P-C4' energy: -157.883 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -171.765 Dist. restrs. and SS energy: 87.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -1756.929938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.929938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.966319 (E_RNA) where: Base-Base interactions energy: -1172.963 where: short stacking energy: -544.283 Base-Backbone interact. energy: -3.185 local terms energy: -659.818098 where: bonds (distance) C4'-P energy: -132.659 bonds (distance) P-C4' energy: -147.441 flat angles C4'-P-C4' energy: -153.411 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -145.368 Dist. restrs. and SS energy: 79.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -1660.409990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.409990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.001885 (E_RNA) where: Base-Base interactions energy: -1124.732 where: short stacking energy: -505.511 Base-Backbone interact. energy: -2.732 local terms energy: -619.537946 where: bonds (distance) C4'-P energy: -114.731 bonds (distance) P-C4' energy: -151.912 flat angles C4'-P-C4' energy: -148.888 flat angles P-C4'-P energy: -74.571 tors. eta vs tors. theta energy: -129.437 Dist. restrs. and SS energy: 86.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -1445.718048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.718048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.633054 (E_RNA) where: Base-Base interactions energy: -975.392 where: short stacking energy: -441.848 Base-Backbone interact. energy: 8.573 local terms energy: -585.813276 where: bonds (distance) C4'-P energy: -129.705 bonds (distance) P-C4' energy: -140.164 flat angles C4'-P-C4' energy: -122.585 flat angles P-C4'-P energy: -83.295 tors. eta vs tors. theta energy: -110.063 Dist. restrs. and SS energy: 106.915 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -1388.099467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.099467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.794727 (E_RNA) where: Base-Base interactions energy: -932.446 where: short stacking energy: -392.745 Base-Backbone interact. energy: -4.281 local terms energy: -544.066821 where: bonds (distance) C4'-P energy: -129.709 bonds (distance) P-C4' energy: -133.601 flat angles C4'-P-C4' energy: -110.282 flat angles P-C4'-P energy: -81.722 tors. eta vs tors. theta energy: -88.754 Dist. restrs. and SS energy: 92.695 (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: 7 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -1184.865611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.865611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.238644 (E_RNA) where: Base-Base interactions energy: -820.045 where: short stacking energy: -369.872 Base-Backbone interact. energy: -0.817 local terms energy: -466.376641 where: bonds (distance) C4'-P energy: -106.246 bonds (distance) P-C4' energy: -113.574 flat angles C4'-P-C4' energy: -110.660 flat angles P-C4'-P energy: -64.763 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 102.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -1185.160367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.160367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.050620 (E_RNA) where: Base-Base interactions energy: -807.966 where: short stacking energy: -375.286 Base-Backbone interact. energy: 0.773 local terms energy: -476.857008 where: bonds (distance) C4'-P energy: -107.649 bonds (distance) P-C4' energy: -109.303 flat angles C4'-P-C4' energy: -118.682 flat angles P-C4'-P energy: -72.455 tors. eta vs tors. theta energy: -68.768 Dist. restrs. and SS energy: 98.890 (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: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1114.909904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.909904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.682856 (E_RNA) where: Base-Base interactions energy: -743.797 where: short stacking energy: -358.876 Base-Backbone interact. energy: 1.429 local terms energy: -473.314496 where: bonds (distance) C4'-P energy: -110.066 bonds (distance) P-C4' energy: -113.239 flat angles C4'-P-C4' energy: -94.810 flat angles P-C4'-P energy: -63.447 tors. eta vs tors. theta energy: -91.752 Dist. restrs. and SS energy: 100.773 (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: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1877.405561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.405561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.809617 (E_RNA) where: Base-Base interactions energy: -1276.038 where: short stacking energy: -637.334 Base-Backbone interact. energy: 8.283 local terms energy: -694.054428 where: bonds (distance) C4'-P energy: -137.048 bonds (distance) P-C4' energy: -145.473 flat angles C4'-P-C4' energy: -139.182 flat angles P-C4'-P energy: -88.283 tors. eta vs tors. theta energy: -184.069 Dist. restrs. and SS energy: 84.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -1771.274454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.274454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.761959 (E_RNA) where: Base-Base interactions energy: -1210.218 where: short stacking energy: -552.812 Base-Backbone interact. energy: -1.523 local terms energy: -640.020909 where: bonds (distance) C4'-P energy: -122.904 bonds (distance) P-C4' energy: -140.349 flat angles C4'-P-C4' energy: -143.991 flat angles P-C4'-P energy: -81.937 tors. eta vs tors. theta energy: -150.840 Dist. restrs. and SS energy: 80.488 (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: 43 Temperature: 1.028571 Total energy: -1657.497423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.497423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.386582 (E_RNA) where: Base-Base interactions energy: -1119.098 where: short stacking energy: -552.831 Base-Backbone interact. energy: -4.882 local terms energy: -621.406016 where: bonds (distance) C4'-P energy: -131.557 bonds (distance) P-C4' energy: -130.162 flat angles C4'-P-C4' energy: -143.263 flat angles P-C4'-P energy: -94.183 tors. eta vs tors. theta energy: -122.241 Dist. restrs. and SS energy: 87.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -1449.651446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.651446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.025245 (E_RNA) where: Base-Base interactions energy: -984.303 where: short stacking energy: -456.932 Base-Backbone interact. energy: -2.149 local terms energy: -567.574190 where: bonds (distance) C4'-P energy: -125.066 bonds (distance) P-C4' energy: -137.287 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -78.343 tors. eta vs tors. theta energy: -108.788 Dist. restrs. and SS energy: 104.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -1411.462330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.462330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.126202 (E_RNA) where: Base-Base interactions energy: -961.475 where: short stacking energy: -437.015 Base-Backbone interact. energy: 2.549 local terms energy: -543.200222 where: bonds (distance) C4'-P energy: -114.551 bonds (distance) P-C4' energy: -128.567 flat angles C4'-P-C4' energy: -128.523 flat angles P-C4'-P energy: -64.137 tors. eta vs tors. theta energy: -107.422 Dist. restrs. and SS energy: 90.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -1230.439847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1230.439847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.611666 (E_RNA) where: Base-Base interactions energy: -831.557 where: short stacking energy: -410.096 Base-Backbone interact. energy: -3.742 local terms energy: -502.312938 where: bonds (distance) C4'-P energy: -124.567 bonds (distance) P-C4' energy: -109.340 flat angles C4'-P-C4' energy: -103.217 flat angles P-C4'-P energy: -61.104 tors. eta vs tors. theta energy: -104.085 Dist. restrs. and SS energy: 107.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -1174.519806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.519806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.202017 (E_RNA) where: Base-Base interactions energy: -779.374 where: short stacking energy: -350.970 Base-Backbone interact. energy: 3.760 local terms energy: -490.588536 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -105.635 flat angles C4'-P-C4' energy: -119.613 flat angles P-C4'-P energy: -68.707 tors. eta vs tors. theta energy: -78.550 Dist. restrs. and SS energy: 91.682 (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: 43 Temperature: 1.350000 Total energy: -1067.573096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.573096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1175.087380 (E_RNA) where: Base-Base interactions energy: -699.390 where: short stacking energy: -318.651 Base-Backbone interact. energy: -6.672 local terms energy: -469.025534 where: bonds (distance) C4'-P energy: -110.843 bonds (distance) P-C4' energy: -127.886 flat angles C4'-P-C4' energy: -113.873 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 107.514 (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: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1855.282156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.282156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.082797 (E_RNA) where: Base-Base interactions energy: -1257.876 where: short stacking energy: -631.670 Base-Backbone interact. energy: 15.532 local terms energy: -694.739616 where: bonds (distance) C4'-P energy: -132.506 bonds (distance) P-C4' energy: -143.727 flat angles C4'-P-C4' energy: -160.168 flat angles P-C4'-P energy: -76.908 tors. eta vs tors. theta energy: -181.430 Dist. restrs. and SS energy: 81.801 (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: 4 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -1736.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.583780 (E_RNA) where: Base-Base interactions energy: -1176.517 where: short stacking energy: -538.144 Base-Backbone interact. energy: -1.599 local terms energy: -640.467657 where: bonds (distance) C4'-P energy: -119.109 bonds (distance) P-C4' energy: -138.760 flat angles C4'-P-C4' energy: -137.152 flat angles P-C4'-P energy: -92.356 tors. eta vs tors. theta energy: -153.090 Dist. restrs. and SS energy: 82.341 (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: 8 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -1667.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.735913 (E_RNA) where: Base-Base interactions energy: -1149.478 where: short stacking energy: -500.075 Base-Backbone interact. energy: -1.354 local terms energy: -598.903907 where: bonds (distance) C4'-P energy: -132.195 bonds (distance) P-C4' energy: -132.857 flat angles C4'-P-C4' energy: -123.309 flat angles P-C4'-P energy: -80.034 tors. eta vs tors. theta energy: -130.509 Dist. restrs. and SS energy: 82.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -1463.411702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.411702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.820543 (E_RNA) where: Base-Base interactions energy: -973.905 where: short stacking energy: -442.931 Base-Backbone interact. energy: -1.953 local terms energy: -592.962528 where: bonds (distance) C4'-P energy: -130.898 bonds (distance) P-C4' energy: -128.406 flat angles C4'-P-C4' energy: -139.786 flat angles P-C4'-P energy: -82.568 tors. eta vs tors. theta energy: -111.305 Dist. restrs. and SS energy: 105.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -1432.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.030848 (E_RNA) where: Base-Base interactions energy: -976.574 where: short stacking energy: -441.090 Base-Backbone interact. energy: 3.924 local terms energy: -558.380128 where: bonds (distance) C4'-P energy: -114.641 bonds (distance) P-C4' energy: -130.035 flat angles C4'-P-C4' energy: -135.448 flat angles P-C4'-P energy: -84.290 tors. eta vs tors. theta energy: -93.966 Dist. restrs. and SS energy: 98.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -1192.248216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.248216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.311079 (E_RNA) where: Base-Base interactions energy: -790.904 where: short stacking energy: -347.573 Base-Backbone interact. energy: -0.416 local terms energy: -501.991324 where: bonds (distance) C4'-P energy: -111.917 bonds (distance) P-C4' energy: -114.977 flat angles C4'-P-C4' energy: -127.564 flat angles P-C4'-P energy: -73.087 tors. eta vs tors. theta energy: -74.447 Dist. restrs. and SS energy: 101.063 (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: 2 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -1193.646567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.646567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.089693 (E_RNA) where: Base-Base interactions energy: -804.531 where: short stacking energy: -371.869 Base-Backbone interact. energy: -3.004 local terms energy: -495.554497 where: bonds (distance) C4'-P energy: -127.037 bonds (distance) P-C4' energy: -114.605 flat angles C4'-P-C4' energy: -105.766 flat angles P-C4'-P energy: -54.399 tors. eta vs tors. theta energy: -93.748 Dist. restrs. and SS energy: 109.443 (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: 44 Temperature: 1.350000 Total energy: -1020.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.070580 (E_RNA) where: Base-Base interactions energy: -672.370 where: short stacking energy: -318.512 Base-Backbone interact. energy: -1.829 local terms energy: -460.872057 where: bonds (distance) C4'-P energy: -101.728 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -100.343 flat angles P-C4'-P energy: -42.404 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: 114.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1808.913197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.913197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.515496 (E_RNA) where: Base-Base interactions energy: -1213.961 where: short stacking energy: -606.239 Base-Backbone interact. energy: 16.505 local terms energy: -690.058851 where: bonds (distance) C4'-P energy: -146.003 bonds (distance) P-C4' energy: -135.537 flat angles C4'-P-C4' energy: -152.169 flat angles P-C4'-P energy: -93.182 tors. eta vs tors. theta energy: -163.169 Dist. restrs. and SS energy: 78.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -1734.790297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.790297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.803344 (E_RNA) where: Base-Base interactions energy: -1175.144 where: short stacking energy: -546.603 Base-Backbone interact. energy: -4.237 local terms energy: -629.422603 where: bonds (distance) C4'-P energy: -134.032 bonds (distance) P-C4' energy: -131.798 flat angles C4'-P-C4' energy: -143.231 flat angles P-C4'-P energy: -85.928 tors. eta vs tors. theta energy: -134.434 Dist. restrs. and SS energy: 74.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -1688.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.511765 (E_RNA) where: Base-Base interactions energy: -1145.561 where: short stacking energy: -535.484 Base-Backbone interact. energy: -1.608 local terms energy: -618.342724 where: bonds (distance) C4'-P energy: -135.527 bonds (distance) P-C4' energy: -119.858 flat angles C4'-P-C4' energy: -142.124 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -128.957 Dist. restrs. and SS energy: 76.992 (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: 6 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -1535.551260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.551260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.638233 (E_RNA) where: Base-Base interactions energy: -1051.116 where: short stacking energy: -475.896 Base-Backbone interact. energy: 2.697 local terms energy: -575.218581 where: bonds (distance) C4'-P energy: -129.459 bonds (distance) P-C4' energy: -132.871 flat angles C4'-P-C4' energy: -135.098 flat angles P-C4'-P energy: -73.416 tors. eta vs tors. theta energy: -104.375 Dist. restrs. and SS energy: 88.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -1440.421173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.421173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.780031 (E_RNA) where: Base-Base interactions energy: -985.694 where: short stacking energy: -464.647 Base-Backbone interact. energy: -4.181 local terms energy: -548.905313 where: bonds (distance) C4'-P energy: -122.617 bonds (distance) P-C4' energy: -125.709 flat angles C4'-P-C4' energy: -107.502 flat angles P-C4'-P energy: -65.783 tors. eta vs tors. theta energy: -127.294 Dist. restrs. and SS energy: 98.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -1209.743638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.250891 (E_RNA) where: Base-Base interactions energy: -832.936 where: short stacking energy: -360.526 Base-Backbone interact. energy: -3.974 local terms energy: -487.340825 where: bonds (distance) C4'-P energy: -120.028 bonds (distance) P-C4' energy: -108.584 flat angles C4'-P-C4' energy: -122.091 flat angles P-C4'-P energy: -62.756 tors. eta vs tors. theta energy: -73.882 Dist. restrs. and SS energy: 114.507 (S_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: 45 Temperature: 1.285714 Total energy: -1174.144804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.144804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.538390 (E_RNA) where: Base-Base interactions energy: -795.384 where: short stacking energy: -378.738 Base-Backbone interact. energy: 1.084 local terms energy: -483.238529 where: bonds (distance) C4'-P energy: -113.239 bonds (distance) P-C4' energy: -110.455 flat angles C4'-P-C4' energy: -107.205 flat angles P-C4'-P energy: -78.690 tors. eta vs tors. theta energy: -73.650 Dist. restrs. and SS energy: 103.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -992.420957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.420957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.470597 (E_RNA) where: Base-Base interactions energy: -703.149 where: short stacking energy: -319.692 Base-Backbone interact. energy: 9.105 local terms energy: -408.426422 where: bonds (distance) C4'-P energy: -105.538 bonds (distance) P-C4' energy: -108.936 flat angles C4'-P-C4' energy: -84.996 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -74.201 Dist. restrs. and SS energy: 110.050 (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: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1850.926048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.926048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.857232 (E_RNA) where: Base-Base interactions energy: -1244.282 where: short stacking energy: -589.187 Base-Backbone interact. energy: 12.759 local terms energy: -690.333751 where: bonds (distance) C4'-P energy: -132.558 bonds (distance) P-C4' energy: -152.052 flat angles C4'-P-C4' energy: -138.654 flat angles P-C4'-P energy: -100.420 tors. eta vs tors. theta energy: -166.649 Dist. restrs. and SS energy: 70.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -1751.402800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.402800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.393958 (E_RNA) where: Base-Base interactions energy: -1169.421 where: short stacking energy: -543.498 Base-Backbone interact. energy: -2.566 local terms energy: -663.406273 where: bonds (distance) C4'-P energy: -138.710 bonds (distance) P-C4' energy: -149.025 flat angles C4'-P-C4' energy: -152.154 flat angles P-C4'-P energy: -81.215 tors. eta vs tors. theta energy: -142.303 Dist. restrs. and SS energy: 83.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -1651.012867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.012867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.493539 (E_RNA) where: Base-Base interactions energy: -1124.537 where: short stacking energy: -509.315 Base-Backbone interact. energy: -1.771 local terms energy: -609.185254 where: bonds (distance) C4'-P energy: -137.537 bonds (distance) P-C4' energy: -135.578 flat angles C4'-P-C4' energy: -119.888 flat angles P-C4'-P energy: -88.267 tors. eta vs tors. theta energy: -127.915 Dist. restrs. and SS energy: 84.481 (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: 46 Temperature: 1.092857 Total energy: -1562.963164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.963164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.233337 (E_RNA) where: Base-Base interactions energy: -1076.805 where: short stacking energy: -501.094 Base-Backbone interact. energy: 6.851 local terms energy: -584.279437 where: bonds (distance) C4'-P energy: -134.116 bonds (distance) P-C4' energy: -117.643 flat angles C4'-P-C4' energy: -144.469 flat angles P-C4'-P energy: -75.134 tors. eta vs tors. theta energy: -112.918 Dist. restrs. and SS energy: 91.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -1408.984876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.984876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.220930 (E_RNA) where: Base-Base interactions energy: -969.787 where: short stacking energy: -441.883 Base-Backbone interact. energy: -1.402 local terms energy: -555.032652 where: bonds (distance) C4'-P energy: -116.549 bonds (distance) P-C4' energy: -115.350 flat angles C4'-P-C4' energy: -121.893 flat angles P-C4'-P energy: -85.835 tors. eta vs tors. theta energy: -115.406 Dist. restrs. and SS energy: 117.236 (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: 46 Temperature: 1.221429 Total energy: -1304.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.336459 (E_RNA) where: Base-Base interactions energy: -930.292 where: short stacking energy: -446.008 Base-Backbone interact. energy: -0.355 local terms energy: -481.689333 where: bonds (distance) C4'-P energy: -110.216 bonds (distance) P-C4' energy: -110.604 flat angles C4'-P-C4' energy: -106.464 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -103.854 Dist. restrs. and SS energy: 107.872 (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: 46 Temperature: 1.285714 Total energy: -1128.310756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.310756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.268606 (E_RNA) where: Base-Base interactions energy: -744.603 where: short stacking energy: -355.799 Base-Backbone interact. energy: 0.755 local terms energy: -491.420417 where: bonds (distance) C4'-P energy: -108.162 bonds (distance) P-C4' energy: -129.077 flat angles C4'-P-C4' energy: -126.280 flat angles P-C4'-P energy: -59.346 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: 106.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1076.284856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.284856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.505941 (E_RNA) where: Base-Base interactions energy: -714.524 where: short stacking energy: -337.184 Base-Backbone interact. energy: 2.839 local terms energy: -467.821208 where: bonds (distance) C4'-P energy: -85.491 bonds (distance) P-C4' energy: -122.592 flat angles C4'-P-C4' energy: -112.654 flat angles P-C4'-P energy: -71.074 tors. eta vs tors. theta energy: -76.010 Dist. restrs. and SS energy: 103.221 (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: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1896.674245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.674245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.919320 (E_RNA) where: Base-Base interactions energy: -1282.755 where: short stacking energy: -594.293 Base-Backbone interact. energy: 13.829 local terms energy: -705.993159 where: bonds (distance) C4'-P energy: -149.979 bonds (distance) P-C4' energy: -158.506 flat angles C4'-P-C4' energy: -153.131 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -158.048 Dist. restrs. and SS energy: 78.245 (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: 4 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -1718.749906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.749906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.881900 (E_RNA) where: Base-Base interactions energy: -1164.197 where: short stacking energy: -533.162 Base-Backbone interact. energy: -2.051 local terms energy: -644.633127 where: bonds (distance) C4'-P energy: -140.171 bonds (distance) P-C4' energy: -145.552 flat angles C4'-P-C4' energy: -141.286 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -140.467 Dist. restrs. and SS energy: 92.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -1671.450880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.450880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.090865 (E_RNA) where: Base-Base interactions energy: -1118.012 where: short stacking energy: -532.593 Base-Backbone interact. energy: -2.237 local terms energy: -628.842101 where: bonds (distance) C4'-P energy: -130.907 bonds (distance) P-C4' energy: -138.146 flat angles C4'-P-C4' energy: -129.360 flat angles P-C4'-P energy: -97.357 tors. eta vs tors. theta energy: -133.072 Dist. restrs. and SS energy: 77.640 (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: 6 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -1521.931586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.931586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.907098 (E_RNA) where: Base-Base interactions energy: -1076.173 where: short stacking energy: -489.440 Base-Backbone interact. energy: 8.147 local terms energy: -562.881356 where: bonds (distance) C4'-P energy: -108.888 bonds (distance) P-C4' energy: -144.367 flat angles C4'-P-C4' energy: -115.369 flat angles P-C4'-P energy: -74.214 tors. eta vs tors. theta energy: -120.043 Dist. restrs. and SS energy: 108.976 (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: 3 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -1397.350343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.350343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.985820 (E_RNA) where: Base-Base interactions energy: -978.125 where: short stacking energy: -453.444 Base-Backbone interact. energy: -4.274 local terms energy: -533.586116 where: bonds (distance) C4'-P energy: -127.012 bonds (distance) P-C4' energy: -118.577 flat angles C4'-P-C4' energy: -113.051 flat angles P-C4'-P energy: -64.689 tors. eta vs tors. theta energy: -110.257 Dist. restrs. and SS energy: 118.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -1325.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.421863 (E_RNA) where: Base-Base interactions energy: -920.421 where: short stacking energy: -431.052 Base-Backbone interact. energy: -1.001 local terms energy: -512.000185 where: bonds (distance) C4'-P energy: -101.391 bonds (distance) P-C4' energy: -124.949 flat angles C4'-P-C4' energy: -120.626 flat angles P-C4'-P energy: -67.703 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 107.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -1058.686589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.686589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.235910 (E_RNA) where: Base-Base interactions energy: -704.011 where: short stacking energy: -325.597 Base-Backbone interact. energy: -3.601 local terms energy: -457.623775 where: bonds (distance) C4'-P energy: -102.435 bonds (distance) P-C4' energy: -118.572 flat angles C4'-P-C4' energy: -102.557 flat angles P-C4'-P energy: -65.841 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 106.549 (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: 47 Temperature: 1.350000 Total energy: -1041.266842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.266842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.127645 (E_RNA) where: Base-Base interactions energy: -697.825 where: short stacking energy: -302.577 Base-Backbone interact. energy: -1.769 local terms energy: -438.533645 where: bonds (distance) C4'-P energy: -120.870 bonds (distance) P-C4' energy: -99.843 flat angles C4'-P-C4' energy: -106.091 flat angles P-C4'-P energy: -47.964 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 96.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1900.397840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.397840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.426991 (E_RNA) where: Base-Base interactions energy: -1316.006 where: short stacking energy: -622.807 Base-Backbone interact. energy: 18.003 local terms energy: -683.424579 where: bonds (distance) C4'-P energy: -128.438 bonds (distance) P-C4' energy: -135.986 flat angles C4'-P-C4' energy: -168.089 flat angles P-C4'-P energy: -91.685 tors. eta vs tors. theta energy: -159.226 Dist. restrs. and SS energy: 81.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -1749.780530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.780530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.364167 (E_RNA) where: Base-Base interactions energy: -1155.903 where: short stacking energy: -533.601 Base-Backbone interact. energy: -4.360 local terms energy: -669.100615 where: bonds (distance) C4'-P energy: -135.721 bonds (distance) P-C4' energy: -144.899 flat angles C4'-P-C4' energy: -145.989 flat angles P-C4'-P energy: -98.382 tors. eta vs tors. theta energy: -144.110 Dist. restrs. and SS energy: 79.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -1622.798714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.798714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.919703 (E_RNA) where: Base-Base interactions energy: -1082.969 where: short stacking energy: -510.732 Base-Backbone interact. energy: -1.708 local terms energy: -619.242546 where: bonds (distance) C4'-P energy: -141.251 bonds (distance) P-C4' energy: -126.196 flat angles C4'-P-C4' energy: -147.796 flat angles P-C4'-P energy: -94.761 tors. eta vs tors. theta energy: -109.239 Dist. restrs. and SS energy: 81.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -1608.333139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.333139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.878076 (E_RNA) where: Base-Base interactions energy: -1123.530 where: short stacking energy: -509.033 Base-Backbone interact. energy: 1.803 local terms energy: -583.151223 where: bonds (distance) C4'-P energy: -130.511 bonds (distance) P-C4' energy: -120.733 flat angles C4'-P-C4' energy: -120.004 flat angles P-C4'-P energy: -75.159 tors. eta vs tors. theta energy: -136.744 Dist. restrs. and SS energy: 96.545 (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: 3 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -1360.553168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.553168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.630712 (E_RNA) where: Base-Base interactions energy: -929.854 where: short stacking energy: -440.399 Base-Backbone interact. energy: -2.149 local terms energy: -544.627760 where: bonds (distance) C4'-P energy: -117.233 bonds (distance) P-C4' energy: -132.773 flat angles C4'-P-C4' energy: -116.379 flat angles P-C4'-P energy: -61.310 tors. eta vs tors. theta energy: -116.933 Dist. restrs. and SS energy: 116.078 (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: 2 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -1342.411950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.411950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.856388 (E_RNA) where: Base-Base interactions energy: -900.588 where: short stacking energy: -394.606 Base-Backbone interact. energy: -2.308 local terms energy: -532.959596 where: bonds (distance) C4'-P energy: -111.324 bonds (distance) P-C4' energy: -132.391 flat angles C4'-P-C4' energy: -112.844 flat angles P-C4'-P energy: -91.239 tors. eta vs tors. theta energy: -85.162 Dist. restrs. and SS energy: 93.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -1132.755174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.755174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.001867 (E_RNA) where: Base-Base interactions energy: -764.565 where: short stacking energy: -330.872 Base-Backbone interact. energy: -0.985 local terms energy: -478.451863 where: bonds (distance) C4'-P energy: -114.841 bonds (distance) P-C4' energy: -116.565 flat angles C4'-P-C4' energy: -106.117 flat angles P-C4'-P energy: -65.107 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 111.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1012.259987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.259987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.828655 (E_RNA) where: Base-Base interactions energy: -669.188 where: short stacking energy: -344.846 Base-Backbone interact. energy: -2.959 local terms energy: -466.681598 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -103.707 flat angles C4'-P-C4' energy: -114.783 flat angles P-C4'-P energy: -62.960 tors. eta vs tors. theta energy: -77.068 Dist. restrs. and SS energy: 126.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1827.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.544769 (E_RNA) where: Base-Base interactions energy: -1257.651 where: short stacking energy: -588.746 Base-Backbone interact. energy: 10.578 local terms energy: -669.472423 where: bonds (distance) C4'-P energy: -150.575 bonds (distance) P-C4' energy: -127.116 flat angles C4'-P-C4' energy: -148.863 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -154.639 Dist. restrs. and SS energy: 89.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -1763.118912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.118912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.591153 (E_RNA) where: Base-Base interactions energy: -1188.047 where: short stacking energy: -550.432 Base-Backbone interact. energy: -1.278 local terms energy: -650.266238 where: bonds (distance) C4'-P energy: -139.999 bonds (distance) P-C4' energy: -142.364 flat angles C4'-P-C4' energy: -141.925 flat angles P-C4'-P energy: -82.086 tors. eta vs tors. theta energy: -143.893 Dist. restrs. and SS energy: 76.472 (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: 8 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -1650.036566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.036566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.417830 (E_RNA) where: Base-Base interactions energy: -1104.917 where: short stacking energy: -542.390 Base-Backbone interact. energy: -0.764 local terms energy: -627.736998 where: bonds (distance) C4'-P energy: -137.833 bonds (distance) P-C4' energy: -141.114 flat angles C4'-P-C4' energy: -129.374 flat angles P-C4'-P energy: -81.336 tors. eta vs tors. theta energy: -138.081 Dist. restrs. and SS energy: 83.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -1572.848051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.848051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.330991 (E_RNA) where: Base-Base interactions energy: -1114.279 where: short stacking energy: -507.001 Base-Backbone interact. energy: 2.097 local terms energy: -559.148946 where: bonds (distance) C4'-P energy: -123.965 bonds (distance) P-C4' energy: -122.288 flat angles C4'-P-C4' energy: -114.011 flat angles P-C4'-P energy: -72.603 tors. eta vs tors. theta energy: -126.282 Dist. restrs. and SS energy: 98.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -1333.074233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.074233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.699395 (E_RNA) where: Base-Base interactions energy: -900.934 where: short stacking energy: -393.282 Base-Backbone interact. energy: 1.211 local terms energy: -529.975970 where: bonds (distance) C4'-P energy: -131.228 bonds (distance) P-C4' energy: -131.928 flat angles C4'-P-C4' energy: -122.362 flat angles P-C4'-P energy: -57.617 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 96.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -1303.145820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.145820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.622922 (E_RNA) where: Base-Base interactions energy: -901.842 where: short stacking energy: -419.263 Base-Backbone interact. energy: -3.002 local terms energy: -498.778562 where: bonds (distance) C4'-P energy: -116.163 bonds (distance) P-C4' energy: -109.711 flat angles C4'-P-C4' energy: -113.380 flat angles P-C4'-P energy: -59.749 tors. eta vs tors. theta energy: -99.774 Dist. restrs. and SS energy: 100.477 (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: 7 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -1078.700775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.700775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.517592 (E_RNA) where: Base-Base interactions energy: -735.480 where: short stacking energy: -336.860 Base-Backbone interact. energy: -4.718 local terms energy: -448.319615 where: bonds (distance) C4'-P energy: -87.795 bonds (distance) P-C4' energy: -102.718 flat angles C4'-P-C4' energy: -117.248 flat angles P-C4'-P energy: -75.628 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 109.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1127.691170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.691170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.430287 (E_RNA) where: Base-Base interactions energy: -762.640 where: short stacking energy: -334.087 Base-Backbone interact. energy: -2.223 local terms energy: -469.567398 where: bonds (distance) C4'-P energy: -114.796 bonds (distance) P-C4' energy: -122.164 flat angles C4'-P-C4' energy: -105.341 flat angles P-C4'-P energy: -50.207 tors. eta vs tors. theta energy: -77.059 Dist. restrs. and SS energy: 106.739 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1827.812975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.812975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.030996 (E_RNA) where: Base-Base interactions energy: -1280.915 where: short stacking energy: -599.247 Base-Backbone interact. energy: 15.773 local terms energy: -661.889028 where: bonds (distance) C4'-P energy: -138.195 bonds (distance) P-C4' energy: -139.294 flat angles C4'-P-C4' energy: -147.491 flat angles P-C4'-P energy: -84.337 tors. eta vs tors. theta energy: -152.572 Dist. restrs. and SS energy: 99.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -1719.340495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.340495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.723074 (E_RNA) where: Base-Base interactions energy: -1177.051 where: short stacking energy: -515.987 Base-Backbone interact. energy: -2.559 local terms energy: -618.113834 where: bonds (distance) C4'-P energy: -137.649 bonds (distance) P-C4' energy: -115.399 flat angles C4'-P-C4' energy: -140.341 flat angles P-C4'-P energy: -87.660 tors. eta vs tors. theta energy: -137.064 Dist. restrs. and SS energy: 78.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -1621.199184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.199184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.528200 (E_RNA) where: Base-Base interactions energy: -1143.119 where: short stacking energy: -530.817 Base-Backbone interact. energy: 0.002 local terms energy: -585.411253 where: bonds (distance) C4'-P energy: -114.464 bonds (distance) P-C4' energy: -140.966 flat angles C4'-P-C4' energy: -141.260 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -115.615 Dist. restrs. and SS energy: 107.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -1534.629381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.629381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.510045 (E_RNA) where: Base-Base interactions energy: -1016.124 where: short stacking energy: -499.844 Base-Backbone interact. energy: -3.279 local terms energy: -599.106378 where: bonds (distance) C4'-P energy: -127.685 bonds (distance) P-C4' energy: -146.241 flat angles C4'-P-C4' energy: -123.084 flat angles P-C4'-P energy: -81.621 tors. eta vs tors. theta energy: -120.475 Dist. restrs. and SS energy: 83.881 (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: 2 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -1369.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.866765 (E_RNA) where: Base-Base interactions energy: -941.951 where: short stacking energy: -413.500 Base-Backbone interact. energy: -1.640 local terms energy: -534.275822 where: bonds (distance) C4'-P energy: -116.480 bonds (distance) P-C4' energy: -122.329 flat angles C4'-P-C4' energy: -115.586 flat angles P-C4'-P energy: -85.095 tors. eta vs tors. theta energy: -94.785 Dist. restrs. and SS energy: 107.967 (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: 3 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -1272.036496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.036496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.324163 (E_RNA) where: Base-Base interactions energy: -874.786 where: short stacking energy: -412.629 Base-Backbone interact. energy: -6.229 local terms energy: -500.309705 where: bonds (distance) C4'-P energy: -102.504 bonds (distance) P-C4' energy: -118.062 flat angles C4'-P-C4' energy: -112.276 flat angles P-C4'-P energy: -65.241 tors. eta vs tors. theta energy: -102.227 Dist. restrs. and SS energy: 109.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -1160.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.834070 (E_RNA) where: Base-Base interactions energy: -783.938 where: short stacking energy: -332.935 Base-Backbone interact. energy: 0.124 local terms energy: -486.019985 where: bonds (distance) C4'-P energy: -113.189 bonds (distance) P-C4' energy: -117.538 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 109.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1019.517381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.517381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.427090 (E_RNA) where: Base-Base interactions energy: -726.543 where: short stacking energy: -314.170 Base-Backbone interact. energy: 0.371 local terms energy: -409.254709 where: bonds (distance) C4'-P energy: -96.206 bonds (distance) P-C4' energy: -102.267 flat angles C4'-P-C4' energy: -107.872 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -57.708 Dist. restrs. and SS energy: 115.910 (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: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1893.415417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.415417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.115687 (E_RNA) where: Base-Base interactions energy: -1318.465 where: short stacking energy: -613.340 Base-Backbone interact. energy: 12.738 local terms energy: -676.387902 where: bonds (distance) C4'-P energy: -147.902 bonds (distance) P-C4' energy: -151.575 flat angles C4'-P-C4' energy: -143.310 flat angles P-C4'-P energy: -81.959 tors. eta vs tors. theta energy: -151.642 Dist. restrs. and SS energy: 88.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -1730.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.726660 (E_RNA) where: Base-Base interactions energy: -1173.952 where: short stacking energy: -527.494 Base-Backbone interact. energy: 4.305 local terms energy: -655.079248 where: bonds (distance) C4'-P energy: -138.317 bonds (distance) P-C4' energy: -155.268 flat angles C4'-P-C4' energy: -135.815 flat angles P-C4'-P energy: -100.080 tors. eta vs tors. theta energy: -125.600 Dist. restrs. and SS energy: 94.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -1664.513643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.513643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.326047 (E_RNA) where: Base-Base interactions energy: -1115.188 where: short stacking energy: -510.977 Base-Backbone interact. energy: -3.534 local terms energy: -622.604737 where: bonds (distance) C4'-P energy: -128.849 bonds (distance) P-C4' energy: -142.295 flat angles C4'-P-C4' energy: -135.915 flat angles P-C4'-P energy: -78.547 tors. eta vs tors. theta energy: -136.998 Dist. restrs. and SS energy: 76.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -1547.704457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.704457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.894134 (E_RNA) where: Base-Base interactions energy: -1029.737 where: short stacking energy: -494.855 Base-Backbone interact. energy: -2.520 local terms energy: -607.637743 where: bonds (distance) C4'-P energy: -137.940 bonds (distance) P-C4' energy: -142.990 flat angles C4'-P-C4' energy: -129.957 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -124.454 Dist. restrs. and SS energy: 92.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -1422.810868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.810868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.317314 (E_RNA) where: Base-Base interactions energy: -969.642 where: short stacking energy: -471.787 Base-Backbone interact. energy: -3.625 local terms energy: -555.049614 where: bonds (distance) C4'-P energy: -120.431 bonds (distance) P-C4' energy: -109.514 flat angles C4'-P-C4' energy: -129.399 flat angles P-C4'-P energy: -92.682 tors. eta vs tors. theta energy: -103.024 Dist. restrs. and SS energy: 105.506 (S_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: 51 Temperature: 1.221429 Total energy: -1299.312368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.312368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.633560 (E_RNA) where: Base-Base interactions energy: -902.069 where: short stacking energy: -405.087 Base-Backbone interact. energy: -0.362 local terms energy: -522.202990 where: bonds (distance) C4'-P energy: -123.494 bonds (distance) P-C4' energy: -140.203 flat angles C4'-P-C4' energy: -104.109 flat angles P-C4'-P energy: -61.462 tors. eta vs tors. theta energy: -92.935 Dist. restrs. and SS energy: 125.321 (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: 5 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -1139.219280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.219280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.499310 (E_RNA) where: Base-Base interactions energy: -787.925 where: short stacking energy: -364.781 Base-Backbone interact. energy: 1.819 local terms energy: -465.392938 where: bonds (distance) C4'-P energy: -110.270 bonds (distance) P-C4' energy: -131.890 flat angles C4'-P-C4' energy: -100.514 flat angles P-C4'-P energy: -59.533 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 112.280 (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: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -996.692350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.692350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.193143 (E_RNA) where: Base-Base interactions energy: -675.561 where: short stacking energy: -319.616 Base-Backbone interact. energy: 4.338 local terms energy: -452.970299 where: bonds (distance) C4'-P energy: -122.183 bonds (distance) P-C4' energy: -103.632 flat angles C4'-P-C4' energy: -97.688 flat angles P-C4'-P energy: -72.651 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 127.501 (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: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1898.113619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.113619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.287114 (E_RNA) where: Base-Base interactions energy: -1327.185 where: short stacking energy: -630.480 Base-Backbone interact. energy: 16.878 local terms energy: -668.980042 where: bonds (distance) C4'-P energy: -147.622 bonds (distance) P-C4' energy: -137.707 flat angles C4'-P-C4' energy: -135.789 flat angles P-C4'-P energy: -82.747 tors. eta vs tors. theta energy: -165.115 Dist. restrs. and SS energy: 81.173 (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: 6 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -1773.595524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.595524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.739314 (E_RNA) where: Base-Base interactions energy: -1218.889 where: short stacking energy: -560.711 Base-Backbone interact. energy: 1.338 local terms energy: -637.188412 where: bonds (distance) C4'-P energy: -143.024 bonds (distance) P-C4' energy: -141.277 flat angles C4'-P-C4' energy: -132.712 flat angles P-C4'-P energy: -89.538 tors. eta vs tors. theta energy: -130.637 Dist. restrs. and SS energy: 81.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -1650.245480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.245480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.900673 (E_RNA) where: Base-Base interactions energy: -1130.928 where: short stacking energy: -523.890 Base-Backbone interact. energy: -1.966 local terms energy: -607.006505 where: bonds (distance) C4'-P energy: -122.409 bonds (distance) P-C4' energy: -130.914 flat angles C4'-P-C4' energy: -132.702 flat angles P-C4'-P energy: -93.344 tors. eta vs tors. theta energy: -127.638 Dist. restrs. and SS energy: 89.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -1543.311561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.311561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.255573 (E_RNA) where: Base-Base interactions energy: -1024.317 where: short stacking energy: -500.416 Base-Backbone interact. energy: 5.230 local terms energy: -623.167918 where: bonds (distance) C4'-P energy: -129.978 bonds (distance) P-C4' energy: -139.473 flat angles C4'-P-C4' energy: -144.239 flat angles P-C4'-P energy: -78.436 tors. eta vs tors. theta energy: -131.042 Dist. restrs. and SS energy: 98.944 (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: 2 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -1460.110544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.110544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.523446 (E_RNA) where: Base-Base interactions energy: -975.918 where: short stacking energy: -451.712 Base-Backbone interact. energy: -0.362 local terms energy: -573.243314 where: bonds (distance) C4'-P energy: -127.775 bonds (distance) P-C4' energy: -107.439 flat angles C4'-P-C4' energy: -117.944 flat angles P-C4'-P energy: -107.932 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 89.413 (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: 3 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -1276.137485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.137485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.927695 (E_RNA) where: Base-Base interactions energy: -926.310 where: short stacking energy: -433.582 Base-Backbone interact. energy: -0.847 local terms energy: -478.770597 where: bonds (distance) C4'-P energy: -104.396 bonds (distance) P-C4' energy: -114.661 flat angles C4'-P-C4' energy: -103.135 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -108.632 Dist. restrs. and SS energy: 129.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -1077.191456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.191456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1177.406272 (E_RNA) where: Base-Base interactions energy: -715.446 where: short stacking energy: -328.706 Base-Backbone interact. energy: -4.423 local terms energy: -457.537306 where: bonds (distance) C4'-P energy: -96.281 bonds (distance) P-C4' energy: -128.621 flat angles C4'-P-C4' energy: -83.329 flat angles P-C4'-P energy: -73.635 tors. eta vs tors. theta energy: -75.671 Dist. restrs. and SS energy: 100.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1047.098365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.098365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1164.606588 (E_RNA) where: Base-Base interactions energy: -710.233 where: short stacking energy: -334.163 Base-Backbone interact. energy: 0.786 local terms energy: -455.160203 where: bonds (distance) C4'-P energy: -121.245 bonds (distance) P-C4' energy: -98.368 flat angles C4'-P-C4' energy: -112.003 flat angles P-C4'-P energy: -59.359 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 117.508 (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: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1900.806864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.806864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.243249 (E_RNA) where: Base-Base interactions energy: -1297.054 where: short stacking energy: -613.009 Base-Backbone interact. energy: 13.259 local terms energy: -695.448415 where: bonds (distance) C4'-P energy: -145.348 bonds (distance) P-C4' energy: -156.543 flat angles C4'-P-C4' energy: -156.594 flat angles P-C4'-P energy: -78.644 tors. eta vs tors. theta energy: -158.320 Dist. restrs. and SS energy: 78.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -1778.890174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.890174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.081345 (E_RNA) where: Base-Base interactions energy: -1223.333 where: short stacking energy: -561.521 Base-Backbone interact. energy: 0.712 local terms energy: -645.459958 where: bonds (distance) C4'-P energy: -132.747 bonds (distance) P-C4' energy: -141.641 flat angles C4'-P-C4' energy: -138.023 flat angles P-C4'-P energy: -94.122 tors. eta vs tors. theta energy: -138.927 Dist. restrs. and SS energy: 89.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -1665.034330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.034330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.022392 (E_RNA) where: Base-Base interactions energy: -1127.615 where: short stacking energy: -502.761 Base-Backbone interact. energy: -0.444 local terms energy: -618.963517 where: bonds (distance) C4'-P energy: -111.809 bonds (distance) P-C4' energy: -146.203 flat angles C4'-P-C4' energy: -136.900 flat angles P-C4'-P energy: -87.892 tors. eta vs tors. theta energy: -136.160 Dist. restrs. and SS energy: 81.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -1521.664749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.664749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.690502 (E_RNA) where: Base-Base interactions energy: -1060.023 where: short stacking energy: -486.914 Base-Backbone interact. energy: 7.580 local terms energy: -558.247828 where: bonds (distance) C4'-P energy: -124.210 bonds (distance) P-C4' energy: -125.600 flat angles C4'-P-C4' energy: -121.153 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -123.929 Dist. restrs. and SS energy: 89.026 (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: 2 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -1446.750414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.750414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.865011 (E_RNA) where: Base-Base interactions energy: -997.685 where: short stacking energy: -428.312 Base-Backbone interact. energy: -0.682 local terms energy: -545.497794 where: bonds (distance) C4'-P energy: -112.410 bonds (distance) P-C4' energy: -122.976 flat angles C4'-P-C4' energy: -124.944 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -104.930 Dist. restrs. and SS energy: 97.115 (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: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -1338.992480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.992480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.566609 (E_RNA) where: Base-Base interactions energy: -929.324 where: short stacking energy: -424.493 Base-Backbone interact. energy: -1.964 local terms energy: -508.277996 where: bonds (distance) C4'-P energy: -131.957 bonds (distance) P-C4' energy: -112.154 flat angles C4'-P-C4' energy: -106.353 flat angles P-C4'-P energy: -55.865 tors. eta vs tors. theta energy: -101.950 Dist. restrs. and SS energy: 100.574 (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: 53 Temperature: 1.285714 Total energy: -1146.288745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.288745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.211823 (E_RNA) where: Base-Base interactions energy: -803.955 where: short stacking energy: -369.746 Base-Backbone interact. energy: -3.601 local terms energy: -451.655397 where: bonds (distance) C4'-P energy: -85.035 bonds (distance) P-C4' energy: -119.011 flat angles C4'-P-C4' energy: -113.931 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -93.188 Dist. restrs. and SS energy: 112.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -978.858022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.858022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.506447 (E_RNA) where: Base-Base interactions energy: -683.650 where: short stacking energy: -335.100 Base-Backbone interact. energy: -0.923 local terms energy: -411.933081 where: bonds (distance) C4'-P energy: -87.213 bonds (distance) P-C4' energy: -110.852 flat angles C4'-P-C4' energy: -96.366 flat angles P-C4'-P energy: -49.658 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 117.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1905.016706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.016706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.450492 (E_RNA) where: Base-Base interactions energy: -1315.471 where: short stacking energy: -633.310 Base-Backbone interact. energy: 15.877 local terms energy: -678.856459 where: bonds (distance) C4'-P energy: -142.448 bonds (distance) P-C4' energy: -146.697 flat angles C4'-P-C4' energy: -144.680 flat angles P-C4'-P energy: -81.749 tors. eta vs tors. theta energy: -163.282 Dist. restrs. and SS energy: 73.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -1781.132249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.132249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.304196 (E_RNA) where: Base-Base interactions energy: -1237.900 where: short stacking energy: -557.672 Base-Backbone interact. energy: -1.912 local terms energy: -634.492185 where: bonds (distance) C4'-P energy: -127.891 bonds (distance) P-C4' energy: -138.296 flat angles C4'-P-C4' energy: -140.585 flat angles P-C4'-P energy: -87.255 tors. eta vs tors. theta energy: -140.465 Dist. restrs. and SS energy: 93.172 (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: 4 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -1669.339854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.626827 (E_RNA) where: Base-Base interactions energy: -1131.492 where: short stacking energy: -553.079 Base-Backbone interact. energy: -1.758 local terms energy: -618.377005 where: bonds (distance) C4'-P energy: -119.606 bonds (distance) P-C4' energy: -141.631 flat angles C4'-P-C4' energy: -138.127 flat angles P-C4'-P energy: -75.892 tors. eta vs tors. theta energy: -143.121 Dist. restrs. and SS energy: 82.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -1538.490371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.699338 (E_RNA) where: Base-Base interactions energy: -1034.566 where: short stacking energy: -477.657 Base-Backbone interact. energy: -3.152 local terms energy: -585.981322 where: bonds (distance) C4'-P energy: -129.581 bonds (distance) P-C4' energy: -141.106 flat angles C4'-P-C4' energy: -120.943 flat angles P-C4'-P energy: -78.670 tors. eta vs tors. theta energy: -115.681 Dist. restrs. and SS energy: 85.209 (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: 2 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -1442.821347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.821347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.080104 (E_RNA) where: Base-Base interactions energy: -1000.093 where: short stacking energy: -460.509 Base-Backbone interact. energy: -1.383 local terms energy: -551.604663 where: bonds (distance) C4'-P energy: -130.836 bonds (distance) P-C4' energy: -125.828 flat angles C4'-P-C4' energy: -108.153 flat angles P-C4'-P energy: -72.888 tors. eta vs tors. theta energy: -113.900 Dist. restrs. and SS energy: 110.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -1299.974188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.974188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.148295 (E_RNA) where: Base-Base interactions energy: -889.672 where: short stacking energy: -420.024 Base-Backbone interact. energy: -2.605 local terms energy: -507.870741 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -120.445 flat angles P-C4'-P energy: -58.846 tors. eta vs tors. theta energy: -101.870 Dist. restrs. and SS energy: 100.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -1214.097079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.097079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.562089 (E_RNA) where: Base-Base interactions energy: -843.840 where: short stacking energy: -409.152 Base-Backbone interact. energy: 0.267 local terms energy: -489.989180 where: bonds (distance) C4'-P energy: -95.244 bonds (distance) P-C4' energy: -127.728 flat angles C4'-P-C4' energy: -111.606 flat angles P-C4'-P energy: -61.590 tors. eta vs tors. theta energy: -93.821 Dist. restrs. and SS energy: 119.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1029.545372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.545372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.967275 (E_RNA) where: Base-Base interactions energy: -706.785 where: short stacking energy: -330.800 Base-Backbone interact. energy: -0.583 local terms energy: -452.598767 where: bonds (distance) C4'-P energy: -116.496 bonds (distance) P-C4' energy: -117.377 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -67.919 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 130.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1900.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.551879 (E_RNA) where: Base-Base interactions energy: -1331.632 where: short stacking energy: -614.411 Base-Backbone interact. energy: 12.651 local terms energy: -655.570635 where: bonds (distance) C4'-P energy: -139.435 bonds (distance) P-C4' energy: -141.237 flat angles C4'-P-C4' energy: -152.300 flat angles P-C4'-P energy: -70.822 tors. eta vs tors. theta energy: -151.776 Dist. restrs. and SS energy: 73.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -1803.210677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.210677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.007867 (E_RNA) where: Base-Base interactions energy: -1239.627 where: short stacking energy: -580.571 Base-Backbone interact. energy: -0.611 local terms energy: -654.769745 where: bonds (distance) C4'-P energy: -133.085 bonds (distance) P-C4' energy: -128.476 flat angles C4'-P-C4' energy: -150.308 flat angles P-C4'-P energy: -89.884 tors. eta vs tors. theta energy: -153.017 Dist. restrs. and SS energy: 91.797 (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: 4 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -1708.789991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.789991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.721850 (E_RNA) where: Base-Base interactions energy: -1148.645 where: short stacking energy: -521.994 Base-Backbone interact. energy: -3.598 local terms energy: -641.478184 where: bonds (distance) C4'-P energy: -120.156 bonds (distance) P-C4' energy: -140.290 flat angles C4'-P-C4' energy: -156.629 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -144.496 Dist. restrs. and SS energy: 84.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -1455.493239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.493239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.067035 (E_RNA) where: Base-Base interactions energy: -1000.036 where: short stacking energy: -465.664 Base-Backbone interact. energy: -1.121 local terms energy: -540.909642 where: bonds (distance) C4'-P energy: -103.578 bonds (distance) P-C4' energy: -137.087 flat angles C4'-P-C4' energy: -119.084 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -107.192 Dist. restrs. and SS energy: 86.574 (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: 2 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -1464.842266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.842266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.186933 (E_RNA) where: Base-Base interactions energy: -1009.135 where: short stacking energy: -464.863 Base-Backbone interact. energy: 0.665 local terms energy: -560.717379 where: bonds (distance) C4'-P energy: -118.571 bonds (distance) P-C4' energy: -114.608 flat angles C4'-P-C4' energy: -133.988 flat angles P-C4'-P energy: -70.577 tors. eta vs tors. theta energy: -122.973 Dist. restrs. and SS energy: 104.345 (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: 3 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -1341.227451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.227451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.932814 (E_RNA) where: Base-Base interactions energy: -954.425 where: short stacking energy: -420.457 Base-Backbone interact. energy: 3.994 local terms energy: -500.501954 where: bonds (distance) C4'-P energy: -101.333 bonds (distance) P-C4' energy: -112.675 flat angles C4'-P-C4' energy: -113.350 flat angles P-C4'-P energy: -76.821 tors. eta vs tors. theta energy: -96.324 Dist. restrs. and SS energy: 109.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -1248.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.185676 (E_RNA) where: Base-Base interactions energy: -824.217 where: short stacking energy: -378.038 Base-Backbone interact. energy: -4.213 local terms energy: -539.755567 where: bonds (distance) C4'-P energy: -138.583 bonds (distance) P-C4' energy: -126.309 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -70.316 tors. eta vs tors. theta energy: -96.216 Dist. restrs. and SS energy: 119.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -994.403650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.403650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.465495 (E_RNA) where: Base-Base interactions energy: -678.324 where: short stacking energy: -299.149 Base-Backbone interact. energy: -0.514 local terms energy: -421.627915 where: bonds (distance) C4'-P energy: -95.599 bonds (distance) P-C4' energy: -118.257 flat angles C4'-P-C4' energy: -98.460 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 106.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1902.799818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.799818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.030027 (E_RNA) where: Base-Base interactions energy: -1319.281 where: short stacking energy: -601.400 Base-Backbone interact. energy: 10.485 local terms energy: -668.234050 where: bonds (distance) C4'-P energy: -138.815 bonds (distance) P-C4' energy: -139.589 flat angles C4'-P-C4' energy: -132.706 flat angles P-C4'-P energy: -96.673 tors. eta vs tors. theta energy: -160.449 Dist. restrs. and SS energy: 74.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -1776.109299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.109299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.935006 (E_RNA) where: Base-Base interactions energy: -1204.345 where: short stacking energy: -550.944 Base-Backbone interact. energy: -1.603 local terms energy: -656.986333 where: bonds (distance) C4'-P energy: -136.510 bonds (distance) P-C4' energy: -134.129 flat angles C4'-P-C4' energy: -137.065 flat angles P-C4'-P energy: -97.393 tors. eta vs tors. theta energy: -151.888 Dist. restrs. and SS energy: 86.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -1662.132676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.132676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.032151 (E_RNA) where: Base-Base interactions energy: -1132.551 where: short stacking energy: -491.993 Base-Backbone interact. energy: -3.142 local terms energy: -612.339580 where: bonds (distance) C4'-P energy: -134.155 bonds (distance) P-C4' energy: -133.619 flat angles C4'-P-C4' energy: -140.121 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -133.809 Dist. restrs. and SS energy: 85.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -1530.986186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.986186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.564564 (E_RNA) where: Base-Base interactions energy: -1052.882 where: short stacking energy: -508.788 Base-Backbone interact. energy: 0.163 local terms energy: -571.845360 where: bonds (distance) C4'-P energy: -125.642 bonds (distance) P-C4' energy: -114.411 flat angles C4'-P-C4' energy: -113.061 flat angles P-C4'-P energy: -88.664 tors. eta vs tors. theta energy: -130.067 Dist. restrs. and SS energy: 93.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -1404.802053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.802053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.930213 (E_RNA) where: Base-Base interactions energy: -977.526 where: short stacking energy: -438.926 Base-Backbone interact. energy: 0.912 local terms energy: -529.315884 where: bonds (distance) C4'-P energy: -129.584 bonds (distance) P-C4' energy: -110.830 flat angles C4'-P-C4' energy: -118.895 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -103.833 Dist. restrs. and SS energy: 101.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -1320.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.848402 (E_RNA) where: Base-Base interactions energy: -937.938 where: short stacking energy: -407.313 Base-Backbone interact. energy: 1.142 local terms energy: -504.052515 where: bonds (distance) C4'-P energy: -116.120 bonds (distance) P-C4' energy: -132.745 flat angles C4'-P-C4' energy: -114.415 flat angles P-C4'-P energy: -70.634 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 119.876 (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: 5 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -1203.988035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.988035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.450356 (E_RNA) where: Base-Base interactions energy: -838.425 where: short stacking energy: -387.868 Base-Backbone interact. energy: 0.555 local terms energy: -477.580252 where: bonds (distance) C4'-P energy: -105.843 bonds (distance) P-C4' energy: -106.886 flat angles C4'-P-C4' energy: -116.931 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -103.226 Dist. restrs. and SS energy: 111.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1043.649586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.649586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.584443 (E_RNA) where: Base-Base interactions energy: -688.027 where: short stacking energy: -334.184 Base-Backbone interact. energy: -2.260 local terms energy: -472.297812 where: bonds (distance) C4'-P energy: -106.575 bonds (distance) P-C4' energy: -114.267 flat angles C4'-P-C4' energy: -103.777 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -77.886 Dist. restrs. and SS energy: 118.935 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1870.319440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.319440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.249490 (E_RNA) where: Base-Base interactions energy: -1319.778 where: short stacking energy: -589.611 Base-Backbone interact. energy: 15.123 local terms energy: -639.594635 where: bonds (distance) C4'-P energy: -137.897 bonds (distance) P-C4' energy: -136.282 flat angles C4'-P-C4' energy: -147.344 flat angles P-C4'-P energy: -83.289 tors. eta vs tors. theta energy: -134.782 Dist. restrs. and SS energy: 73.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -1813.285398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.285398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.697019 (E_RNA) where: Base-Base interactions energy: -1244.126 where: short stacking energy: -566.325 Base-Backbone interact. energy: 0.841 local terms energy: -653.412682 where: bonds (distance) C4'-P energy: -123.520 bonds (distance) P-C4' energy: -143.749 flat angles C4'-P-C4' energy: -134.181 flat angles P-C4'-P energy: -96.555 tors. eta vs tors. theta energy: -155.408 Dist. restrs. and SS energy: 83.412 (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: 4 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -1652.593312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.593312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.145379 (E_RNA) where: Base-Base interactions energy: -1121.630 where: short stacking energy: -510.652 Base-Backbone interact. energy: -3.069 local terms energy: -607.446044 where: bonds (distance) C4'-P energy: -145.519 bonds (distance) P-C4' energy: -125.304 flat angles C4'-P-C4' energy: -117.213 flat angles P-C4'-P energy: -86.241 tors. eta vs tors. theta energy: -133.169 Dist. restrs. and SS energy: 79.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -1573.863517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.863517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.916915 (E_RNA) where: Base-Base interactions energy: -1076.650 where: short stacking energy: -505.124 Base-Backbone interact. energy: 3.454 local terms energy: -585.721415 where: bonds (distance) C4'-P energy: -123.779 bonds (distance) P-C4' energy: -122.497 flat angles C4'-P-C4' energy: -133.593 flat angles P-C4'-P energy: -81.280 tors. eta vs tors. theta energy: -124.572 Dist. restrs. and SS energy: 85.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -1440.638773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.638773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.788234 (E_RNA) where: Base-Base interactions energy: -971.504 where: short stacking energy: -431.068 Base-Backbone interact. energy: 0.313 local terms energy: -557.596673 where: bonds (distance) C4'-P energy: -108.328 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -140.143 flat angles P-C4'-P energy: -74.681 tors. eta vs tors. theta energy: -119.705 Dist. restrs. and SS energy: 88.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -1352.875978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.875978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.574365 (E_RNA) where: Base-Base interactions energy: -969.084 where: short stacking energy: -405.541 Base-Backbone interact. energy: -1.508 local terms energy: -490.981878 where: bonds (distance) C4'-P energy: -106.872 bonds (distance) P-C4' energy: -119.622 flat angles C4'-P-C4' energy: -111.278 flat angles P-C4'-P energy: -62.825 tors. eta vs tors. theta energy: -90.385 Dist. restrs. and SS energy: 108.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -1154.875136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.875136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.724964 (E_RNA) where: Base-Base interactions energy: -781.511 where: short stacking energy: -350.262 Base-Backbone interact. energy: 2.848 local terms energy: -477.062356 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -101.283 flat angles C4'-P-C4' energy: -105.285 flat angles P-C4'-P energy: -60.308 tors. eta vs tors. theta energy: -99.571 Dist. restrs. and SS energy: 100.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1055.702271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.702271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.883935 (E_RNA) where: Base-Base interactions energy: -712.357 where: short stacking energy: -340.594 Base-Backbone interact. energy: 0.250 local terms energy: -455.776676 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -103.722 flat angles C4'-P-C4' energy: -112.482 flat angles P-C4'-P energy: -67.044 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 112.182 (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: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1888.491494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.491494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.179964 (E_RNA) where: Base-Base interactions energy: -1292.472 where: short stacking energy: -632.238 Base-Backbone interact. energy: 11.613 local terms energy: -681.321031 where: bonds (distance) C4'-P energy: -140.435 bonds (distance) P-C4' energy: -133.423 flat angles C4'-P-C4' energy: -161.047 flat angles P-C4'-P energy: -80.146 tors. eta vs tors. theta energy: -166.269 Dist. restrs. and SS energy: 73.688 (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: 58 Temperature: 0.964286 Total energy: -1840.553957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.553957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.359422 (E_RNA) where: Base-Base interactions energy: -1239.677 where: short stacking energy: -572.031 Base-Backbone interact. energy: -0.816 local terms energy: -690.865879 where: bonds (distance) C4'-P energy: -145.935 bonds (distance) P-C4' energy: -150.188 flat angles C4'-P-C4' energy: -150.416 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -159.285 Dist. restrs. and SS energy: 90.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -1719.391291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.391291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.794395 (E_RNA) where: Base-Base interactions energy: -1159.073 where: short stacking energy: -537.815 Base-Backbone interact. energy: -1.571 local terms energy: -643.150760 where: bonds (distance) C4'-P energy: -131.780 bonds (distance) P-C4' energy: -138.375 flat angles C4'-P-C4' energy: -149.019 flat angles P-C4'-P energy: -87.547 tors. eta vs tors. theta energy: -136.429 Dist. restrs. and SS energy: 84.403 (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: 8 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -1509.720565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.720565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.794250 (E_RNA) where: Base-Base interactions energy: -996.985 where: short stacking energy: -473.976 Base-Backbone interact. energy: -1.398 local terms energy: -600.412117 where: bonds (distance) C4'-P energy: -142.749 bonds (distance) P-C4' energy: -138.588 flat angles C4'-P-C4' energy: -109.254 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -133.147 Dist. restrs. and SS energy: 89.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -1491.720949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.720949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.584150 (E_RNA) where: Base-Base interactions energy: -1012.660 where: short stacking energy: -468.789 Base-Backbone interact. energy: -4.226 local terms energy: -566.697703 where: bonds (distance) C4'-P energy: -123.332 bonds (distance) P-C4' energy: -121.471 flat angles C4'-P-C4' energy: -121.768 flat angles P-C4'-P energy: -81.502 tors. eta vs tors. theta energy: -118.626 Dist. restrs. and SS energy: 91.863 (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: 3 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -1349.027024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.203927 (E_RNA) where: Base-Base interactions energy: -963.067 where: short stacking energy: -417.903 Base-Backbone interact. energy: -4.106 local terms energy: -496.030916 where: bonds (distance) C4'-P energy: -114.125 bonds (distance) P-C4' energy: -126.226 flat angles C4'-P-C4' energy: -91.204 flat angles P-C4'-P energy: -62.321 tors. eta vs tors. theta energy: -102.154 Dist. restrs. and SS energy: 114.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -1160.089243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.089243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.258950 (E_RNA) where: Base-Base interactions energy: -759.181 where: short stacking energy: -366.613 Base-Backbone interact. energy: -2.170 local terms energy: -500.908107 where: bonds (distance) C4'-P energy: -119.846 bonds (distance) P-C4' energy: -107.014 flat angles C4'-P-C4' energy: -101.491 flat angles P-C4'-P energy: -79.371 tors. eta vs tors. theta energy: -93.185 Dist. restrs. and SS energy: 102.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -992.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.256440 (E_RNA) where: Base-Base interactions energy: -714.376 where: short stacking energy: -349.840 Base-Backbone interact. energy: -0.478 local terms energy: -377.402411 where: bonds (distance) C4'-P energy: -77.316 bonds (distance) P-C4' energy: -95.391 flat angles C4'-P-C4' energy: -100.253 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -61.024 Dist. restrs. and SS energy: 99.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1906.898903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.898903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.285202 (E_RNA) where: Base-Base interactions energy: -1310.324 where: short stacking energy: -637.774 Base-Backbone interact. energy: 10.351 local terms energy: -681.312050 where: bonds (distance) C4'-P energy: -142.848 bonds (distance) P-C4' energy: -142.006 flat angles C4'-P-C4' energy: -156.089 flat angles P-C4'-P energy: -75.793 tors. eta vs tors. theta energy: -164.576 Dist. restrs. and SS energy: 74.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -1841.823965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.823965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.936247 (E_RNA) where: Base-Base interactions energy: -1272.969 where: short stacking energy: -598.567 Base-Backbone interact. energy: 3.338 local terms energy: -662.305462 where: bonds (distance) C4'-P energy: -129.994 bonds (distance) P-C4' energy: -128.478 flat angles C4'-P-C4' energy: -159.038 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -149.729 Dist. restrs. and SS energy: 90.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -1747.507813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.507813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.950142 (E_RNA) where: Base-Base interactions energy: -1183.666 where: short stacking energy: -552.369 Base-Backbone interact. energy: -0.269 local terms energy: -633.015504 where: bonds (distance) C4'-P energy: -139.433 bonds (distance) P-C4' energy: -130.511 flat angles C4'-P-C4' energy: -147.903 flat angles P-C4'-P energy: -87.683 tors. eta vs tors. theta energy: -127.486 Dist. restrs. and SS energy: 69.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -1537.007493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.007493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.171797 (E_RNA) where: Base-Base interactions energy: -1029.271 where: short stacking energy: -480.605 Base-Backbone interact. energy: -0.207 local terms energy: -581.693190 where: bonds (distance) C4'-P energy: -124.960 bonds (distance) P-C4' energy: -120.943 flat angles C4'-P-C4' energy: -133.592 flat angles P-C4'-P energy: -78.168 tors. eta vs tors. theta energy: -124.031 Dist. restrs. and SS energy: 74.164 (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: 2 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -1451.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.443223 (E_RNA) where: Base-Base interactions energy: -991.038 where: short stacking energy: -442.957 Base-Backbone interact. energy: -1.037 local terms energy: -565.368461 where: bonds (distance) C4'-P energy: -126.237 bonds (distance) P-C4' energy: -118.332 flat angles C4'-P-C4' energy: -130.054 flat angles P-C4'-P energy: -65.607 tors. eta vs tors. theta energy: -125.138 Dist. restrs. and SS energy: 105.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -1361.077418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.077418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.208088 (E_RNA) where: Base-Base interactions energy: -973.598 where: short stacking energy: -450.602 Base-Backbone interact. energy: -1.125 local terms energy: -503.485125 where: bonds (distance) C4'-P energy: -106.203 bonds (distance) P-C4' energy: -108.670 flat angles C4'-P-C4' energy: -112.130 flat angles P-C4'-P energy: -73.272 tors. eta vs tors. theta energy: -103.210 Dist. restrs. and SS energy: 117.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -1100.018473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.018473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.776930 (E_RNA) where: Base-Base interactions energy: -789.497 where: short stacking energy: -363.080 Base-Backbone interact. energy: -1.732 local terms energy: -455.548063 where: bonds (distance) C4'-P energy: -88.015 bonds (distance) P-C4' energy: -132.859 flat angles C4'-P-C4' energy: -85.587 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 146.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -982.869670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.869670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.977782 (E_RNA) where: Base-Base interactions energy: -642.102 where: short stacking energy: -293.858 Base-Backbone interact. energy: -1.665 local terms energy: -455.211250 where: bonds (distance) C4'-P energy: -110.190 bonds (distance) P-C4' energy: -124.576 flat angles C4'-P-C4' energy: -107.540 flat angles P-C4'-P energy: -71.565 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 116.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1928.555954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.555954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.398934 (E_RNA) where: Base-Base interactions energy: -1338.207 where: short stacking energy: -646.099 Base-Backbone interact. energy: 12.009 local terms energy: -687.201189 where: bonds (distance) C4'-P energy: -143.274 bonds (distance) P-C4' energy: -152.329 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -90.088 tors. eta vs tors. theta energy: -163.411 Dist. restrs. and SS energy: 84.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -1844.881455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.881455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.086570 (E_RNA) where: Base-Base interactions energy: -1254.597 where: short stacking energy: -571.024 Base-Backbone interact. energy: 2.535 local terms energy: -674.024291 where: bonds (distance) C4'-P energy: -147.488 bonds (distance) P-C4' energy: -141.821 flat angles C4'-P-C4' energy: -140.825 flat angles P-C4'-P energy: -92.419 tors. eta vs tors. theta energy: -151.472 Dist. restrs. and SS energy: 81.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -1721.905869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.905869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.508886 (E_RNA) where: Base-Base interactions energy: -1188.412 where: short stacking energy: -528.011 Base-Backbone interact. energy: -3.392 local terms energy: -617.704882 where: bonds (distance) C4'-P energy: -121.145 bonds (distance) P-C4' energy: -132.045 flat angles C4'-P-C4' energy: -151.112 flat angles P-C4'-P energy: -85.448 tors. eta vs tors. theta energy: -127.955 Dist. restrs. and SS energy: 87.603 (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: 60 Temperature: 1.092857 Total energy: -1557.077758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.077758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.747342 (E_RNA) where: Base-Base interactions energy: -1066.549 where: short stacking energy: -473.663 Base-Backbone interact. energy: 1.248 local terms energy: -572.447140 where: bonds (distance) C4'-P energy: -121.982 bonds (distance) P-C4' energy: -126.019 flat angles C4'-P-C4' energy: -130.191 flat angles P-C4'-P energy: -80.292 tors. eta vs tors. theta energy: -113.963 Dist. restrs. and SS energy: 80.670 (S_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: 60 Temperature: 1.157143 Total energy: -1456.812834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.812834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.078365 (E_RNA) where: Base-Base interactions energy: -1014.670 where: short stacking energy: -436.971 Base-Backbone interact. energy: -3.089 local terms energy: -552.319252 where: bonds (distance) C4'-P energy: -124.873 bonds (distance) P-C4' energy: -126.974 flat angles C4'-P-C4' energy: -106.953 flat angles P-C4'-P energy: -82.931 tors. eta vs tors. theta energy: -110.588 Dist. restrs. and SS energy: 113.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -1366.304227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.304227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.662648 (E_RNA) where: Base-Base interactions energy: -969.055 where: short stacking energy: -428.663 Base-Backbone interact. energy: 0.324 local terms energy: -500.931730 where: bonds (distance) C4'-P energy: -103.901 bonds (distance) P-C4' energy: -109.649 flat angles C4'-P-C4' energy: -132.090 flat angles P-C4'-P energy: -60.746 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 103.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -1067.603610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.603610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.053679 (E_RNA) where: Base-Base interactions energy: -729.776 where: short stacking energy: -340.112 Base-Backbone interact. energy: -2.889 local terms energy: -437.389216 where: bonds (distance) C4'-P energy: -107.563 bonds (distance) P-C4' energy: -108.888 flat angles C4'-P-C4' energy: -102.226 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 102.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1039.647949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.647949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.685975 (E_RNA) where: Base-Base interactions energy: -727.671 where: short stacking energy: -346.713 Base-Backbone interact. energy: 0.323 local terms energy: -423.337856 where: bonds (distance) C4'-P energy: -102.628 bonds (distance) P-C4' energy: -120.258 flat angles C4'-P-C4' energy: -77.880 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -77.502 Dist. restrs. and SS energy: 111.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1911.149699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.982615 (E_RNA) where: Base-Base interactions energy: -1310.121 where: short stacking energy: -632.323 Base-Backbone interact. energy: 11.661 local terms energy: -693.523250 where: bonds (distance) C4'-P energy: -136.640 bonds (distance) P-C4' energy: -146.124 flat angles C4'-P-C4' energy: -150.242 flat angles P-C4'-P energy: -90.838 tors. eta vs tors. theta energy: -169.679 Dist. restrs. and SS energy: 80.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -1854.304828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.304828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.296483 (E_RNA) where: Base-Base interactions energy: -1255.851 where: short stacking energy: -575.929 Base-Backbone interact. energy: 1.763 local terms energy: -687.207693 where: bonds (distance) C4'-P energy: -145.027 bonds (distance) P-C4' energy: -140.684 flat angles C4'-P-C4' energy: -147.235 flat angles P-C4'-P energy: -100.991 tors. eta vs tors. theta energy: -153.271 Dist. restrs. and SS energy: 86.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -1712.355997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.355997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.485803 (E_RNA) where: Base-Base interactions energy: -1160.591 where: short stacking energy: -509.480 Base-Backbone interact. energy: -1.188 local terms energy: -635.707760 where: bonds (distance) C4'-P energy: -116.730 bonds (distance) P-C4' energy: -145.358 flat angles C4'-P-C4' energy: -144.385 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -146.907 Dist. restrs. and SS energy: 85.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -1509.985271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.985271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.939254 (E_RNA) where: Base-Base interactions energy: -1037.459 where: short stacking energy: -467.301 Base-Backbone interact. energy: -0.713 local terms energy: -561.767838 where: bonds (distance) C4'-P energy: -127.608 bonds (distance) P-C4' energy: -133.590 flat angles C4'-P-C4' energy: -118.101 flat angles P-C4'-P energy: -73.018 tors. eta vs tors. theta energy: -109.451 Dist. restrs. and SS energy: 89.954 (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: 2 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -1459.427956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.427956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.440680 (E_RNA) where: Base-Base interactions energy: -1019.230 where: short stacking energy: -464.776 Base-Backbone interact. energy: 2.135 local terms energy: -549.345736 where: bonds (distance) C4'-P energy: -113.737 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -116.495 flat angles P-C4'-P energy: -74.334 tors. eta vs tors. theta energy: -116.662 Dist. restrs. and SS energy: 107.013 (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: 3 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -1392.991982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.991982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.712444 (E_RNA) where: Base-Base interactions energy: -977.658 where: short stacking energy: -430.572 Base-Backbone interact. energy: 0.460 local terms energy: -514.514479 where: bonds (distance) C4'-P energy: -113.770 bonds (distance) P-C4' energy: -111.139 flat angles C4'-P-C4' energy: -117.568 flat angles P-C4'-P energy: -64.675 tors. eta vs tors. theta energy: -107.362 Dist. restrs. and SS energy: 98.720 (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: 7 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -1034.662175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.662175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.138859 (E_RNA) where: Base-Base interactions energy: -709.320 where: short stacking energy: -315.622 Base-Backbone interact. energy: 3.106 local terms energy: -430.924504 where: bonds (distance) C4'-P energy: -92.830 bonds (distance) P-C4' energy: -118.736 flat angles C4'-P-C4' energy: -112.474 flat angles P-C4'-P energy: -58.145 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 102.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1016.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.197936 (E_RNA) where: Base-Base interactions energy: -683.715 where: short stacking energy: -329.995 Base-Backbone interact. energy: 2.418 local terms energy: -464.901256 where: bonds (distance) C4'-P energy: -109.286 bonds (distance) P-C4' energy: -119.430 flat angles C4'-P-C4' energy: -90.309 flat angles P-C4'-P energy: -77.390 tors. eta vs tors. theta energy: -68.487 Dist. restrs. and SS energy: 129.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1955.363426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.363426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.620438 (E_RNA) where: Base-Base interactions energy: -1351.421 where: short stacking energy: -624.462 Base-Backbone interact. energy: 11.969 local terms energy: -696.168127 where: bonds (distance) C4'-P energy: -138.316 bonds (distance) P-C4' energy: -143.790 flat angles C4'-P-C4' energy: -150.910 flat angles P-C4'-P energy: -90.047 tors. eta vs tors. theta energy: -173.105 Dist. restrs. and SS energy: 80.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -1871.094508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.094508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.285824 (E_RNA) where: Base-Base interactions energy: -1307.870 where: short stacking energy: -601.654 Base-Backbone interact. energy: -0.056 local terms energy: -660.359204 where: bonds (distance) C4'-P energy: -131.855 bonds (distance) P-C4' energy: -130.221 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -100.969 tors. eta vs tors. theta energy: -150.035 Dist. restrs. and SS energy: 97.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -1702.663292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.663292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.281131 (E_RNA) where: Base-Base interactions energy: -1141.518 where: short stacking energy: -534.266 Base-Backbone interact. energy: 0.753 local terms energy: -638.516833 where: bonds (distance) C4'-P energy: -130.262 bonds (distance) P-C4' energy: -140.205 flat angles C4'-P-C4' energy: -133.030 flat angles P-C4'-P energy: -85.482 tors. eta vs tors. theta energy: -149.538 Dist. restrs. and SS energy: 76.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -1576.004026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.004026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.012346 (E_RNA) where: Base-Base interactions energy: -1069.576 where: short stacking energy: -500.397 Base-Backbone interact. energy: 0.034 local terms energy: -592.469864 where: bonds (distance) C4'-P energy: -119.619 bonds (distance) P-C4' energy: -120.391 flat angles C4'-P-C4' energy: -135.125 flat angles P-C4'-P energy: -88.668 tors. eta vs tors. theta energy: -128.667 Dist. restrs. and SS energy: 86.008 (S_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: 62 Temperature: 1.157143 Total energy: -1459.141465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.141465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.932383 (E_RNA) where: Base-Base interactions energy: -1010.561 where: short stacking energy: -451.049 Base-Backbone interact. energy: -0.353 local terms energy: -556.018650 where: bonds (distance) C4'-P energy: -119.669 bonds (distance) P-C4' energy: -118.677 flat angles C4'-P-C4' energy: -125.822 flat angles P-C4'-P energy: -79.197 tors. eta vs tors. theta energy: -112.655 Dist. restrs. and SS energy: 107.791 (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: 3 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -1342.243307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.243307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.918888 (E_RNA) where: Base-Base interactions energy: -922.528 where: short stacking energy: -385.311 Base-Backbone interact. energy: -3.115 local terms energy: -530.276094 where: bonds (distance) C4'-P energy: -127.309 bonds (distance) P-C4' energy: -124.381 flat angles C4'-P-C4' energy: -117.475 flat angles P-C4'-P energy: -60.486 tors. eta vs tors. theta energy: -100.626 Dist. restrs. and SS energy: 113.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -1042.196765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.196765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.071173 (E_RNA) where: Base-Base interactions energy: -660.454 where: short stacking energy: -285.161 Base-Backbone interact. energy: -3.280 local terms energy: -472.337664 where: bonds (distance) C4'-P energy: -113.047 bonds (distance) P-C4' energy: -146.798 flat angles C4'-P-C4' energy: -91.598 flat angles P-C4'-P energy: -70.263 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 93.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -980.077737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.077737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.763471 (E_RNA) where: Base-Base interactions energy: -642.896 where: short stacking energy: -280.603 Base-Backbone interact. energy: -3.729 local terms energy: -458.138657 where: bonds (distance) C4'-P energy: -109.744 bonds (distance) P-C4' energy: -128.748 flat angles C4'-P-C4' energy: -102.594 flat angles P-C4'-P energy: -63.160 tors. eta vs tors. theta energy: -53.892 Dist. restrs. and SS energy: 124.686 (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: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1964.610853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.610853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.968503 (E_RNA) where: Base-Base interactions energy: -1362.325 where: short stacking energy: -637.203 Base-Backbone interact. energy: 16.933 local terms energy: -700.576851 where: bonds (distance) C4'-P energy: -137.877 bonds (distance) P-C4' energy: -144.827 flat angles C4'-P-C4' energy: -154.539 flat angles P-C4'-P energy: -94.526 tors. eta vs tors. theta energy: -168.807 Dist. restrs. and SS energy: 81.358 (S_DIST_RNA) chem. 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: 0.964286 Total energy: -1858.996589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.996589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.945264 (E_RNA) where: Base-Base interactions energy: -1265.995 where: short stacking energy: -549.151 Base-Backbone interact. energy: 0.880 local terms energy: -681.829558 where: bonds (distance) C4'-P energy: -136.787 bonds (distance) P-C4' energy: -136.629 flat angles C4'-P-C4' energy: -155.953 flat angles P-C4'-P energy: -89.481 tors. eta vs tors. theta energy: -162.980 Dist. restrs. and SS energy: 87.949 (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: 4 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -1696.684242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.684242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.056860 (E_RNA) where: Base-Base interactions energy: -1149.680 where: short stacking energy: -567.445 Base-Backbone interact. energy: -2.412 local terms energy: -636.964858 where: bonds (distance) C4'-P energy: -131.889 bonds (distance) P-C4' energy: -127.012 flat angles C4'-P-C4' energy: -145.867 flat angles P-C4'-P energy: -92.745 tors. eta vs tors. theta energy: -139.453 Dist. restrs. and SS energy: 92.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -1616.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.419197 (E_RNA) where: Base-Base interactions energy: -1101.237 where: short stacking energy: -526.511 Base-Backbone interact. energy: 0.826 local terms energy: -600.009001 where: bonds (distance) C4'-P energy: -112.243 bonds (distance) P-C4' energy: -131.611 flat angles C4'-P-C4' energy: -145.449 flat angles P-C4'-P energy: -79.836 tors. eta vs tors. theta energy: -130.869 Dist. restrs. and SS energy: 83.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -1499.471456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.471456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.678847 (E_RNA) where: Base-Base interactions energy: -1057.508 where: short stacking energy: -477.587 Base-Backbone interact. energy: 1.807 local terms energy: -547.978099 where: bonds (distance) C4'-P energy: -110.814 bonds (distance) P-C4' energy: -124.597 flat angles C4'-P-C4' energy: -120.251 flat angles P-C4'-P energy: -83.430 tors. eta vs tors. theta energy: -108.885 Dist. restrs. and SS energy: 104.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -1326.886113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.886113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.570300 (E_RNA) where: Base-Base interactions energy: -947.346 where: short stacking energy: -441.611 Base-Backbone interact. energy: 0.655 local terms energy: -500.878560 where: bonds (distance) C4'-P energy: -105.921 bonds (distance) P-C4' energy: -108.278 flat angles C4'-P-C4' energy: -123.542 flat angles P-C4'-P energy: -74.809 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 120.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -1122.529190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.529190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.350387 (E_RNA) where: Base-Base interactions energy: -733.357 where: short stacking energy: -312.887 Base-Backbone interact. energy: 0.471 local terms energy: -477.464235 where: bonds (distance) C4'-P energy: -119.828 bonds (distance) P-C4' energy: -120.847 flat angles C4'-P-C4' energy: -95.532 flat angles P-C4'-P energy: -82.000 tors. eta vs tors. theta energy: -59.258 Dist. restrs. and SS energy: 87.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1054.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.604061 (E_RNA) where: Base-Base interactions energy: -742.712 where: short stacking energy: -325.978 Base-Backbone interact. energy: 0.388 local terms energy: -440.280041 where: bonds (distance) C4'-P energy: -110.476 bonds (distance) P-C4' energy: -98.084 flat angles C4'-P-C4' energy: -113.251 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 127.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1932.766776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.766776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.519854 (E_RNA) where: Base-Base interactions energy: -1314.305 where: short stacking energy: -635.201 Base-Backbone interact. energy: 18.431 local terms energy: -722.645105 where: bonds (distance) C4'-P energy: -144.144 bonds (distance) P-C4' energy: -140.789 flat angles C4'-P-C4' energy: -162.132 flat angles P-C4'-P energy: -97.084 tors. eta vs tors. theta energy: -178.495 Dist. restrs. and SS energy: 85.753 (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: 6 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -1837.147932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.147932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.163781 (E_RNA) where: Base-Base interactions energy: -1272.116 where: short stacking energy: -586.877 Base-Backbone interact. energy: -1.311 local terms energy: -655.736734 where: bonds (distance) C4'-P energy: -126.678 bonds (distance) P-C4' energy: -125.211 flat angles C4'-P-C4' energy: -149.267 flat angles P-C4'-P energy: -88.499 tors. eta vs tors. theta energy: -166.082 Dist. restrs. and SS energy: 92.016 (S_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: 1.028571 Total energy: -1755.694658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.694658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.176291 (E_RNA) where: Base-Base interactions energy: -1226.343 where: short stacking energy: -539.983 Base-Backbone interact. energy: 1.279 local terms energy: -616.112460 where: bonds (distance) C4'-P energy: -134.465 bonds (distance) P-C4' energy: -138.974 flat angles C4'-P-C4' energy: -127.354 flat angles P-C4'-P energy: -76.077 tors. eta vs tors. theta energy: -139.242 Dist. restrs. and SS energy: 85.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -1597.670284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.670284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.256251 (E_RNA) where: Base-Base interactions energy: -1106.275 where: short stacking energy: -495.215 Base-Backbone interact. energy: -1.004 local terms energy: -572.977576 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -107.739 flat angles C4'-P-C4' energy: -137.725 flat angles P-C4'-P energy: -84.778 tors. eta vs tors. theta energy: -119.311 Dist. restrs. and SS energy: 82.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -1441.704692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.704692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.551881 (E_RNA) where: Base-Base interactions energy: -993.971 where: short stacking energy: -429.099 Base-Backbone interact. energy: 0.322 local terms energy: -567.903511 where: bonds (distance) C4'-P energy: -117.714 bonds (distance) P-C4' energy: -135.689 flat angles C4'-P-C4' energy: -134.255 flat angles P-C4'-P energy: -76.571 tors. eta vs tors. theta energy: -103.674 Dist. restrs. and SS energy: 119.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -1390.530507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.530507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.801291 (E_RNA) where: Base-Base interactions energy: -949.487 where: short stacking energy: -441.698 Base-Backbone interact. energy: -1.211 local terms energy: -530.103241 where: bonds (distance) C4'-P energy: -109.120 bonds (distance) P-C4' energy: -124.248 flat angles C4'-P-C4' energy: -120.480 flat angles P-C4'-P energy: -71.355 tors. eta vs tors. theta energy: -104.901 Dist. restrs. and SS energy: 90.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -1075.697954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.697954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.002741 (E_RNA) where: Base-Base interactions energy: -718.266 where: short stacking energy: -304.011 Base-Backbone interact. energy: 0.922 local terms energy: -453.658475 where: bonds (distance) C4'-P energy: -101.922 bonds (distance) P-C4' energy: -104.532 flat angles C4'-P-C4' energy: -99.605 flat angles P-C4'-P energy: -86.359 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 95.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -933.081998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.081998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.763436 (E_RNA) where: Base-Base interactions energy: -642.190 where: short stacking energy: -293.138 Base-Backbone interact. energy: 3.005 local terms energy: -409.578151 where: bonds (distance) C4'-P energy: -95.493 bonds (distance) P-C4' energy: -115.262 flat angles C4'-P-C4' energy: -95.360 flat angles P-C4'-P energy: -43.941 tors. eta vs tors. theta energy: -59.523 Dist. restrs. and SS energy: 115.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1896.911831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.452607 (E_RNA) where: Base-Base interactions energy: -1298.369 where: short stacking energy: -637.218 Base-Backbone interact. energy: 18.887 local terms energy: -700.970463 where: bonds (distance) C4'-P energy: -149.475 bonds (distance) P-C4' energy: -139.636 flat angles C4'-P-C4' energy: -155.000 flat angles P-C4'-P energy: -84.710 tors. eta vs tors. theta energy: -172.150 Dist. restrs. and SS energy: 83.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -1834.535492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.535492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.228384 (E_RNA) where: Base-Base interactions energy: -1252.928 where: short stacking energy: -565.151 Base-Backbone interact. energy: -1.437 local terms energy: -668.863375 where: bonds (distance) C4'-P energy: -138.391 bonds (distance) P-C4' energy: -150.595 flat angles C4'-P-C4' energy: -142.681 flat angles P-C4'-P energy: -90.219 tors. eta vs tors. theta energy: -146.977 Dist. restrs. and SS energy: 88.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -1756.490553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.490553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.293304 (E_RNA) where: Base-Base interactions energy: -1193.518 where: short stacking energy: -553.207 Base-Backbone interact. energy: -0.329 local terms energy: -638.446560 where: bonds (distance) C4'-P energy: -121.074 bonds (distance) P-C4' energy: -129.384 flat angles C4'-P-C4' energy: -141.837 flat angles P-C4'-P energy: -84.652 tors. eta vs tors. theta energy: -161.500 Dist. restrs. and SS energy: 75.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -1584.550366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.550366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.065909 (E_RNA) where: Base-Base interactions energy: -1059.271 where: short stacking energy: -489.066 Base-Backbone interact. energy: -0.172 local terms energy: -610.623664 where: bonds (distance) C4'-P energy: -127.664 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -130.786 flat angles P-C4'-P energy: -81.517 tors. eta vs tors. theta energy: -131.821 Dist. restrs. and SS energy: 85.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -1437.744111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.744111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.447358 (E_RNA) where: Base-Base interactions energy: -1001.377 where: short stacking energy: -460.986 Base-Backbone interact. energy: -0.243 local terms energy: -530.827200 where: bonds (distance) C4'-P energy: -112.762 bonds (distance) P-C4' energy: -121.019 flat angles C4'-P-C4' energy: -125.730 flat angles P-C4'-P energy: -64.699 tors. eta vs tors. theta energy: -106.617 Dist. restrs. and SS energy: 94.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -1369.629640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.629640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.659757 (E_RNA) where: Base-Base interactions energy: -943.950 where: short stacking energy: -411.156 Base-Backbone interact. energy: -1.645 local terms energy: -531.064419 where: bonds (distance) C4'-P energy: -118.625 bonds (distance) P-C4' energy: -130.206 flat angles C4'-P-C4' energy: -108.691 flat angles P-C4'-P energy: -69.551 tors. eta vs tors. theta energy: -103.991 Dist. restrs. and SS energy: 107.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -1046.645124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.645124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.924650 (E_RNA) where: Base-Base interactions energy: -715.113 where: short stacking energy: -316.131 Base-Backbone interact. energy: 2.382 local terms energy: -453.193578 where: bonds (distance) C4'-P energy: -104.446 bonds (distance) P-C4' energy: -119.594 flat angles C4'-P-C4' energy: -107.228 flat angles P-C4'-P energy: -69.597 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 119.280 (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: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1003.988882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.988882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.681422 (E_RNA) where: Base-Base interactions energy: -629.581 where: short stacking energy: -318.265 Base-Backbone interact. energy: 0.019 local terms energy: -496.118530 where: bonds (distance) C4'-P energy: -124.568 bonds (distance) P-C4' energy: -125.257 flat angles C4'-P-C4' energy: -107.361 flat angles P-C4'-P energy: -74.845 tors. eta vs tors. theta energy: -64.088 Dist. restrs. and SS energy: 121.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1919.354552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.354552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.542400 (E_RNA) where: Base-Base interactions energy: -1320.633 where: short stacking energy: -580.143 Base-Backbone interact. energy: -4.457 local terms energy: -678.452030 where: bonds (distance) C4'-P energy: -125.963 bonds (distance) P-C4' energy: -145.864 flat angles C4'-P-C4' energy: -158.362 flat angles P-C4'-P energy: -93.513 tors. eta vs tors. theta energy: -154.751 Dist. restrs. and SS energy: 84.188 (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: 1 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -1856.099306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.099306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.135431 (E_RNA) where: Base-Base interactions energy: -1258.483 where: short stacking energy: -633.997 Base-Backbone interact. energy: 11.739 local terms energy: -688.391941 where: bonds (distance) C4'-P energy: -145.277 bonds (distance) P-C4' energy: -131.763 flat angles C4'-P-C4' energy: -155.513 flat angles P-C4'-P energy: -94.072 tors. eta vs tors. theta energy: -161.767 Dist. restrs. and SS energy: 79.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -1782.339718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.339718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.430494 (E_RNA) where: Base-Base interactions energy: -1237.383 where: short stacking energy: -576.082 Base-Backbone interact. energy: -1.436 local terms energy: -621.610948 where: bonds (distance) C4'-P energy: -126.050 bonds (distance) P-C4' energy: -131.419 flat angles C4'-P-C4' energy: -120.482 flat angles P-C4'-P energy: -88.903 tors. eta vs tors. theta energy: -154.758 Dist. restrs. and SS energy: 78.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -1507.883331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.883331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.841320 (E_RNA) where: Base-Base interactions energy: -1010.109 where: short stacking energy: -449.931 Base-Backbone interact. energy: -0.733 local terms energy: -581.999530 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -134.133 flat angles C4'-P-C4' energy: -111.974 flat angles P-C4'-P energy: -57.444 tors. eta vs tors. theta energy: -137.116 Dist. restrs. and SS energy: 84.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -1411.177562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.177562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.752252 (E_RNA) where: Base-Base interactions energy: -962.774 where: short stacking energy: -426.096 Base-Backbone interact. energy: -2.635 local terms energy: -543.343197 where: bonds (distance) C4'-P energy: -136.959 bonds (distance) P-C4' energy: -105.962 flat angles C4'-P-C4' energy: -126.370 flat angles P-C4'-P energy: -64.964 tors. eta vs tors. theta energy: -109.087 Dist. restrs. and SS energy: 97.575 (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: 2 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -1361.781383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.781383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.278557 (E_RNA) where: Base-Base interactions energy: -940.745 where: short stacking energy: -410.289 Base-Backbone interact. energy: -0.622 local terms energy: -524.911850 where: bonds (distance) C4'-P energy: -110.478 bonds (distance) P-C4' energy: -109.050 flat angles C4'-P-C4' energy: -136.507 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: 104.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -1022.146844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.146844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.007456 (E_RNA) where: Base-Base interactions energy: -672.747 where: short stacking energy: -290.806 Base-Backbone interact. energy: -0.812 local terms energy: -449.448295 where: bonds (distance) C4'-P energy: -109.346 bonds (distance) P-C4' energy: -122.939 flat angles C4'-P-C4' energy: -111.775 flat angles P-C4'-P energy: -53.311 tors. eta vs tors. theta energy: -52.078 Dist. restrs. and SS energy: 100.861 (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: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -970.412696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.412696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.721152 (E_RNA) where: Base-Base interactions energy: -675.412 where: short stacking energy: -316.770 Base-Backbone interact. energy: 1.670 local terms energy: -408.979034 where: bonds (distance) C4'-P energy: -95.505 bonds (distance) P-C4' energy: -118.204 flat angles C4'-P-C4' energy: -94.531 flat angles P-C4'-P energy: -52.751 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 112.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1932.984488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.984488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.812755 (E_RNA) where: Base-Base interactions energy: -1289.691 where: short stacking energy: -592.381 Base-Backbone interact. energy: -1.979 local terms energy: -727.143026 where: bonds (distance) C4'-P energy: -144.247 bonds (distance) P-C4' energy: -155.647 flat angles C4'-P-C4' energy: -155.950 flat angles P-C4'-P energy: -109.810 tors. eta vs tors. theta energy: -161.490 Dist. restrs. and SS energy: 85.828 (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: 1 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -1831.770821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.770821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.984187 (E_RNA) where: Base-Base interactions energy: -1247.160 where: short stacking energy: -604.306 Base-Backbone interact. energy: 13.779 local terms energy: -666.603088 where: bonds (distance) C4'-P energy: -114.978 bonds (distance) P-C4' energy: -148.629 flat angles C4'-P-C4' energy: -148.063 flat angles P-C4'-P energy: -88.176 tors. eta vs tors. theta energy: -166.757 Dist. restrs. and SS energy: 68.213 (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: 4 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -1769.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.554368 (E_RNA) where: Base-Base interactions energy: -1219.944 where: short stacking energy: -562.113 Base-Backbone interact. energy: -1.875 local terms energy: -633.735776 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -128.990 flat angles C4'-P-C4' energy: -144.318 flat angles P-C4'-P energy: -93.203 tors. eta vs tors. theta energy: -146.639 Dist. restrs. and SS energy: 85.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -1538.306632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.306632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.289299 (E_RNA) where: Base-Base interactions energy: -1061.403 where: short stacking energy: -504.631 Base-Backbone interact. energy: -0.888 local terms energy: -569.998803 where: bonds (distance) C4'-P energy: -136.189 bonds (distance) P-C4' energy: -123.412 flat angles C4'-P-C4' energy: -102.718 flat angles P-C4'-P energy: -80.023 tors. eta vs tors. theta energy: -127.657 Dist. restrs. and SS energy: 93.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -1445.787770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.787770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.846103 (E_RNA) where: Base-Base interactions energy: -1003.527 where: short stacking energy: -397.339 Base-Backbone interact. energy: -2.966 local terms energy: -538.353367 where: bonds (distance) C4'-P energy: -119.908 bonds (distance) P-C4' energy: -135.585 flat angles C4'-P-C4' energy: -116.004 flat angles P-C4'-P energy: -69.232 tors. eta vs tors. theta energy: -97.624 Dist. restrs. and SS energy: 99.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -1386.549578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.549578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.614810 (E_RNA) where: Base-Base interactions energy: -945.166 where: short stacking energy: -406.657 Base-Backbone interact. energy: -2.302 local terms energy: -547.147012 where: bonds (distance) C4'-P energy: -134.672 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -120.792 flat angles P-C4'-P energy: -62.008 tors. eta vs tors. theta energy: -102.790 Dist. restrs. and SS energy: 108.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -1029.674788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.674788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.641097 (E_RNA) where: Base-Base interactions energy: -689.781 where: short stacking energy: -326.417 Base-Backbone interact. energy: 6.897 local terms energy: -455.757150 where: bonds (distance) C4'-P energy: -110.212 bonds (distance) P-C4' energy: -122.247 flat angles C4'-P-C4' energy: -101.856 flat angles P-C4'-P energy: -52.021 tors. eta vs tors. theta energy: -69.421 Dist. restrs. and SS energy: 108.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -989.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.283252 (E_RNA) where: Base-Base interactions energy: -665.959 where: short stacking energy: -305.612 Base-Backbone interact. energy: -3.644 local terms energy: -433.679552 where: bonds (distance) C4'-P energy: -108.748 bonds (distance) P-C4' energy: -114.934 flat angles C4'-P-C4' energy: -95.012 flat angles P-C4'-P energy: -60.570 tors. eta vs tors. theta energy: -54.415 Dist. restrs. and SS energy: 114.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1921.178830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.178830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.214571 (E_RNA) where: Base-Base interactions energy: -1303.253 where: short stacking energy: -572.765 Base-Backbone interact. energy: -3.298 local terms energy: -695.663919 where: bonds (distance) C4'-P energy: -148.213 bonds (distance) P-C4' energy: -150.743 flat angles C4'-P-C4' energy: -147.139 flat angles P-C4'-P energy: -96.442 tors. eta vs tors. theta energy: -153.128 Dist. restrs. and SS energy: 81.036 (S_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: 68 Temperature: 0.964286 Total energy: -1803.738387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.738387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.035241 (E_RNA) where: Base-Base interactions energy: -1229.603 where: short stacking energy: -585.159 Base-Backbone interact. energy: 11.756 local terms energy: -667.187639 where: bonds (distance) C4'-P energy: -134.372 bonds (distance) P-C4' energy: -135.321 flat angles C4'-P-C4' energy: -149.840 flat angles P-C4'-P energy: -92.381 tors. eta vs tors. theta energy: -155.273 Dist. restrs. and SS energy: 81.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -1747.752345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.752345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.976871 (E_RNA) where: Base-Base interactions energy: -1193.065 where: short stacking energy: -553.175 Base-Backbone interact. energy: -4.756 local terms energy: -634.155395 where: bonds (distance) C4'-P energy: -125.948 bonds (distance) P-C4' energy: -130.758 flat angles C4'-P-C4' energy: -136.723 flat angles P-C4'-P energy: -84.544 tors. eta vs tors. theta energy: -156.182 Dist. restrs. and SS energy: 84.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -1549.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.097207 (E_RNA) where: Base-Base interactions energy: -1060.985 where: short stacking energy: -465.900 Base-Backbone interact. energy: -1.609 local terms energy: -573.503870 where: bonds (distance) C4'-P energy: -133.080 bonds (distance) P-C4' energy: -127.393 flat angles C4'-P-C4' energy: -123.960 flat angles P-C4'-P energy: -68.230 tors. eta vs tors. theta energy: -120.841 Dist. restrs. and SS energy: 86.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -1476.259291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.259291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.291082 (E_RNA) where: Base-Base interactions energy: -1023.395 where: short stacking energy: -436.304 Base-Backbone interact. energy: -1.335 local terms energy: -546.560964 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -122.725 flat angles C4'-P-C4' energy: -133.772 flat angles P-C4'-P energy: -57.029 tors. eta vs tors. theta energy: -113.116 Dist. restrs. and SS energy: 95.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -1403.612684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.612684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.857697 (E_RNA) where: Base-Base interactions energy: -1004.535 where: short stacking energy: -425.196 Base-Backbone interact. energy: 1.721 local terms energy: -505.043639 where: bonds (distance) C4'-P energy: -101.424 bonds (distance) P-C4' energy: -110.405 flat angles C4'-P-C4' energy: -115.272 flat angles P-C4'-P energy: -64.454 tors. eta vs tors. theta energy: -113.489 Dist. restrs. and SS energy: 104.245 (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: 5 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -1065.852820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.852820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.514763 (E_RNA) where: Base-Base interactions energy: -729.887 where: short stacking energy: -336.813 Base-Backbone interact. energy: -0.664 local terms energy: -437.963776 where: bonds (distance) C4'-P energy: -97.008 bonds (distance) P-C4' energy: -121.035 flat angles C4'-P-C4' energy: -99.158 flat angles P-C4'-P energy: -60.929 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 102.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1004.620131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.620131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.036232 (E_RNA) where: Base-Base interactions energy: -713.828 where: short stacking energy: -321.815 Base-Backbone interact. energy: 0.153 local terms energy: -421.361811 where: bonds (distance) C4'-P energy: -101.207 bonds (distance) P-C4' energy: -118.512 flat angles C4'-P-C4' energy: -110.404 flat angles P-C4'-P energy: -61.533 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 130.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1910.801201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.801201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.464015 (E_RNA) where: Base-Base interactions energy: -1318.409 where: short stacking energy: -581.758 Base-Backbone interact. energy: 0.206 local terms energy: -673.261595 where: bonds (distance) C4'-P energy: -150.898 bonds (distance) P-C4' energy: -127.750 flat angles C4'-P-C4' energy: -164.555 flat angles P-C4'-P energy: -79.458 tors. eta vs tors. theta energy: -150.601 Dist. restrs. and SS energy: 80.663 (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: 1 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -1794.914110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.914110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.911773 (E_RNA) where: Base-Base interactions energy: -1247.367 where: short stacking energy: -576.373 Base-Backbone interact. energy: 15.520 local terms energy: -640.064888 where: bonds (distance) C4'-P energy: -126.278 bonds (distance) P-C4' energy: -117.710 flat angles C4'-P-C4' energy: -152.710 flat angles P-C4'-P energy: -85.707 tors. eta vs tors. theta energy: -157.660 Dist. restrs. and SS energy: 76.998 (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: 4 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -1749.131371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.131371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.697201 (E_RNA) where: Base-Base interactions energy: -1206.096 where: short stacking energy: -566.569 Base-Backbone interact. energy: -1.707 local terms energy: -619.895000 where: bonds (distance) C4'-P energy: -129.752 bonds (distance) P-C4' energy: -127.719 flat angles C4'-P-C4' energy: -124.708 flat angles P-C4'-P energy: -81.277 tors. eta vs tors. theta energy: -156.440 Dist. restrs. and SS energy: 78.566 (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: 8 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -1604.129390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.129390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.873117 (E_RNA) where: Base-Base interactions energy: -1101.131 where: short stacking energy: -512.090 Base-Backbone interact. energy: -2.309 local terms energy: -584.433204 where: bonds (distance) C4'-P energy: -131.499 bonds (distance) P-C4' energy: -106.612 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -79.092 tors. eta vs tors. theta energy: -136.501 Dist. restrs. and SS energy: 83.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -1464.217519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.217519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.481807 (E_RNA) where: Base-Base interactions energy: -1024.865 where: short stacking energy: -458.278 Base-Backbone interact. energy: -3.468 local terms energy: -527.148584 where: bonds (distance) C4'-P energy: -117.267 bonds (distance) P-C4' energy: -116.698 flat angles C4'-P-C4' energy: -119.895 flat angles P-C4'-P energy: -63.775 tors. eta vs tors. theta energy: -109.513 Dist. restrs. and SS energy: 91.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -1410.433925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.433925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.955666 (E_RNA) where: Base-Base interactions energy: -961.289 where: short stacking energy: -421.476 Base-Backbone interact. energy: 0.190 local terms energy: -551.856727 where: bonds (distance) C4'-P energy: -105.029 bonds (distance) P-C4' energy: -125.495 flat angles C4'-P-C4' energy: -125.757 flat angles P-C4'-P energy: -83.589 tors. eta vs tors. theta energy: -111.987 Dist. restrs. and SS energy: 102.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -1123.095483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.095483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.270340 (E_RNA) where: Base-Base interactions energy: -749.331 where: short stacking energy: -320.462 Base-Backbone interact. energy: 2.116 local terms energy: -471.055467 where: bonds (distance) C4'-P energy: -119.165 bonds (distance) P-C4' energy: -118.068 flat angles C4'-P-C4' energy: -103.102 flat angles P-C4'-P energy: -56.643 tors. eta vs tors. theta energy: -74.077 Dist. restrs. and SS energy: 95.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -956.699155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.699155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.405008 (E_RNA) where: Base-Base interactions energy: -643.639 where: short stacking energy: -290.621 Base-Backbone interact. energy: -4.228 local terms energy: -416.537763 where: bonds (distance) C4'-P energy: -101.245 bonds (distance) P-C4' energy: -126.681 flat angles C4'-P-C4' energy: -85.150 flat angles P-C4'-P energy: -60.221 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 107.706 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1951.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.355107 (E_RNA) where: Base-Base interactions energy: -1341.991 where: short stacking energy: -583.263 Base-Backbone interact. energy: -4.020 local terms energy: -688.343838 where: bonds (distance) C4'-P energy: -144.262 bonds (distance) P-C4' energy: -144.873 flat angles C4'-P-C4' energy: -144.460 flat angles P-C4'-P energy: -90.799 tors. eta vs tors. theta energy: -163.950 Dist. restrs. and SS energy: 82.562 (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: 1 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -1823.570610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.570610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.657899 (E_RNA) where: Base-Base interactions energy: -1232.480 where: short stacking energy: -594.552 Base-Backbone interact. energy: 22.661 local terms energy: -671.839186 where: bonds (distance) C4'-P energy: -140.499 bonds (distance) P-C4' energy: -143.014 flat angles C4'-P-C4' energy: -147.767 flat angles P-C4'-P energy: -79.138 tors. eta vs tors. theta energy: -161.421 Dist. restrs. and SS energy: 58.087 (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: 4 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -1825.261722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.261722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.531546 (E_RNA) where: Base-Base interactions energy: -1277.932 where: short stacking energy: -593.431 Base-Backbone interact. energy: -3.938 local terms energy: -623.661571 where: bonds (distance) C4'-P energy: -127.928 bonds (distance) P-C4' energy: -118.357 flat angles C4'-P-C4' energy: -134.133 flat angles P-C4'-P energy: -78.026 tors. eta vs tors. theta energy: -165.217 Dist. restrs. and SS energy: 80.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -1589.624516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.624516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.394783 (E_RNA) where: Base-Base interactions energy: -1081.974 where: short stacking energy: -518.314 Base-Backbone interact. energy: -3.112 local terms energy: -594.308540 where: bonds (distance) C4'-P energy: -128.697 bonds (distance) P-C4' energy: -129.539 flat angles C4'-P-C4' energy: -125.920 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -140.108 Dist. restrs. and SS energy: 89.770 (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: 3 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -1464.414523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.414523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.105291 (E_RNA) where: Base-Base interactions energy: -993.879 where: short stacking energy: -457.508 Base-Backbone interact. energy: -3.813 local terms energy: -567.413433 where: bonds (distance) C4'-P energy: -116.492 bonds (distance) P-C4' energy: -120.080 flat angles C4'-P-C4' energy: -138.141 flat angles P-C4'-P energy: -86.875 tors. eta vs tors. theta energy: -105.826 Dist. restrs. and SS energy: 100.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -1322.595873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.595873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.350268 (E_RNA) where: Base-Base interactions energy: -928.778 where: short stacking energy: -420.629 Base-Backbone interact. energy: 0.446 local terms energy: -515.017936 where: bonds (distance) C4'-P energy: -97.324 bonds (distance) P-C4' energy: -110.991 flat angles C4'-P-C4' energy: -124.029 flat angles P-C4'-P energy: -79.416 tors. eta vs tors. theta energy: -103.257 Dist. restrs. and SS energy: 120.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -1208.241790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.241790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.270729 (E_RNA) where: Base-Base interactions energy: -827.492 where: short stacking energy: -409.490 Base-Backbone interact. energy: 0.612 local terms energy: -472.390140 where: bonds (distance) C4'-P energy: -121.658 bonds (distance) P-C4' energy: -115.084 flat angles C4'-P-C4' energy: -97.588 flat angles P-C4'-P energy: -51.385 tors. eta vs tors. theta energy: -86.675 Dist. restrs. and SS energy: 91.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -971.064929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.064929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.628607 (E_RNA) where: Base-Base interactions energy: -678.374 where: short stacking energy: -298.279 Base-Backbone interact. energy: -1.157 local terms energy: -389.097498 where: bonds (distance) C4'-P energy: -90.867 bonds (distance) P-C4' energy: -110.005 flat angles C4'-P-C4' energy: -95.700 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 97.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1947.344258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.344258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.886475 (E_RNA) where: Base-Base interactions energy: -1349.053 where: short stacking energy: -598.627 Base-Backbone interact. energy: -0.115 local terms energy: -682.718729 where: bonds (distance) C4'-P energy: -133.591 bonds (distance) P-C4' energy: -142.311 flat angles C4'-P-C4' energy: -161.148 flat angles P-C4'-P energy: -94.571 tors. eta vs tors. theta energy: -151.099 Dist. restrs. and SS energy: 84.542 (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: 1 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -1823.646282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.646282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.284237 (E_RNA) where: Base-Base interactions energy: -1280.358 where: short stacking energy: -603.233 Base-Backbone interact. energy: 18.135 local terms energy: -623.060935 where: bonds (distance) C4'-P energy: -121.520 bonds (distance) P-C4' energy: -122.671 flat angles C4'-P-C4' energy: -137.039 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -162.026 Dist. restrs. and SS energy: 61.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -1824.870773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.870773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.442437 (E_RNA) where: Base-Base interactions energy: -1269.245 where: short stacking energy: -589.042 Base-Backbone interact. energy: -5.550 local terms energy: -631.646785 where: bonds (distance) C4'-P energy: -135.102 bonds (distance) P-C4' energy: -135.966 flat angles C4'-P-C4' energy: -124.239 flat angles P-C4'-P energy: -78.047 tors. eta vs tors. theta energy: -158.293 Dist. restrs. and SS energy: 81.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -1549.493594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.493594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.784250 (E_RNA) where: Base-Base interactions energy: -1048.936 where: short stacking energy: -483.379 Base-Backbone interact. energy: -2.689 local terms energy: -597.158370 where: bonds (distance) C4'-P energy: -103.762 bonds (distance) P-C4' energy: -132.091 flat angles C4'-P-C4' energy: -139.735 flat angles P-C4'-P energy: -80.078 tors. eta vs tors. theta energy: -141.492 Dist. restrs. and SS energy: 99.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -1489.233117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.233117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.742510 (E_RNA) where: Base-Base interactions energy: -996.813 where: short stacking energy: -439.502 Base-Backbone interact. energy: -1.597 local terms energy: -581.332362 where: bonds (distance) C4'-P energy: -137.444 bonds (distance) P-C4' energy: -125.710 flat angles C4'-P-C4' energy: -129.235 flat angles P-C4'-P energy: -75.135 tors. eta vs tors. theta energy: -113.809 Dist. restrs. and SS energy: 90.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -1398.543114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.543114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.750565 (E_RNA) where: Base-Base interactions energy: -970.404 where: short stacking energy: -465.505 Base-Backbone interact. energy: -3.518 local terms energy: -535.829015 where: bonds (distance) C4'-P energy: -131.478 bonds (distance) P-C4' energy: -102.882 flat angles C4'-P-C4' energy: -97.861 flat angles P-C4'-P energy: -85.960 tors. eta vs tors. theta energy: -117.648 Dist. restrs. and SS energy: 111.207 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1153.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.600958 (E_RNA) where: Base-Base interactions energy: -756.341 where: short stacking energy: -341.541 Base-Backbone interact. energy: -2.385 local terms energy: -494.875587 where: bonds (distance) C4'-P energy: -122.272 bonds (distance) P-C4' energy: -132.686 flat angles C4'-P-C4' energy: -97.768 flat angles P-C4'-P energy: -67.818 tors. eta vs tors. theta energy: -74.332 Dist. restrs. and SS energy: 100.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -869.955835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.955835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.659846 (E_RNA) where: Base-Base interactions energy: -593.556 where: short stacking energy: -297.709 Base-Backbone interact. energy: -0.439 local terms energy: -416.664136 where: bonds (distance) C4'-P energy: -104.179 bonds (distance) P-C4' energy: -128.911 flat angles C4'-P-C4' energy: -91.881 flat angles P-C4'-P energy: -46.002 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 140.704 (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: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1977.152732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.152732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.387441 (E_RNA) where: Base-Base interactions energy: -1361.285 where: short stacking energy: -594.588 Base-Backbone interact. energy: -0.998 local terms energy: -694.104653 where: bonds (distance) C4'-P energy: -147.668 bonds (distance) P-C4' energy: -138.733 flat angles C4'-P-C4' energy: -150.991 flat angles P-C4'-P energy: -92.758 tors. eta vs tors. theta energy: -163.955 Dist. restrs. and SS energy: 79.235 (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: 1 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -1849.302951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.302951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.538463 (E_RNA) where: Base-Base interactions energy: -1263.563 where: short stacking energy: -567.996 Base-Backbone interact. energy: 11.505 local terms energy: -665.480287 where: bonds (distance) C4'-P energy: -136.085 bonds (distance) P-C4' energy: -143.055 flat angles C4'-P-C4' energy: -132.498 flat angles P-C4'-P energy: -88.508 tors. eta vs tors. theta energy: -165.335 Dist. restrs. and SS energy: 68.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -1768.476620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.476620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.777856 (E_RNA) where: Base-Base interactions energy: -1219.687 where: short stacking energy: -584.844 Base-Backbone interact. energy: -5.378 local terms energy: -627.712908 where: bonds (distance) C4'-P energy: -129.239 bonds (distance) P-C4' energy: -138.077 flat angles C4'-P-C4' energy: -139.529 flat angles P-C4'-P energy: -73.865 tors. eta vs tors. theta energy: -147.003 Dist. restrs. and SS energy: 84.301 (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: 8 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -1578.853260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.853260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.004534 (E_RNA) where: Base-Base interactions energy: -1026.985 where: short stacking energy: -488.306 Base-Backbone interact. energy: -3.810 local terms energy: -631.209498 where: bonds (distance) C4'-P energy: -142.246 bonds (distance) P-C4' energy: -143.116 flat angles C4'-P-C4' energy: -133.885 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -132.620 Dist. restrs. and SS energy: 83.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -1466.890238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.890238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.134334 (E_RNA) where: Base-Base interactions energy: -996.444 where: short stacking energy: -477.645 Base-Backbone interact. energy: 1.993 local terms energy: -567.684028 where: bonds (distance) C4'-P energy: -109.906 bonds (distance) P-C4' energy: -127.810 flat angles C4'-P-C4' energy: -138.433 flat angles P-C4'-P energy: -70.545 tors. eta vs tors. theta energy: -120.989 Dist. restrs. and SS energy: 95.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -1439.728999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.728999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.916905 (E_RNA) where: Base-Base interactions energy: -1008.767 where: short stacking energy: -455.930 Base-Backbone interact. energy: 5.257 local terms energy: -530.407144 where: bonds (distance) C4'-P energy: -112.963 bonds (distance) P-C4' energy: -115.910 flat angles C4'-P-C4' energy: -116.134 flat angles P-C4'-P energy: -72.868 tors. eta vs tors. theta energy: -112.532 Dist. restrs. and SS energy: 94.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -1109.254834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.254834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.864160 (E_RNA) where: Base-Base interactions energy: -745.106 where: short stacking energy: -353.247 Base-Backbone interact. energy: 4.845 local terms energy: -478.603234 where: bonds (distance) C4'-P energy: -127.576 bonds (distance) P-C4' energy: -112.380 flat angles C4'-P-C4' energy: -102.386 flat angles P-C4'-P energy: -58.550 tors. eta vs tors. theta energy: -77.711 Dist. restrs. and SS energy: 109.609 (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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -948.566588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.566588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.820498 (E_RNA) where: Base-Base interactions energy: -629.916 where: short stacking energy: -286.046 Base-Backbone interact. energy: -3.248 local terms energy: -433.656389 where: bonds (distance) C4'-P energy: -93.272 bonds (distance) P-C4' energy: -114.609 flat angles C4'-P-C4' energy: -123.349 flat angles P-C4'-P energy: -64.415 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 118.254 (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: 6 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1946.856661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.856661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.819322 (E_RNA) where: Base-Base interactions energy: -1334.766 where: short stacking energy: -604.153 Base-Backbone interact. energy: -1.197 local terms energy: -693.855926 where: bonds (distance) C4'-P energy: -143.521 bonds (distance) P-C4' energy: -139.099 flat angles C4'-P-C4' energy: -151.321 flat angles P-C4'-P energy: -96.264 tors. eta vs tors. theta energy: -163.651 Dist. restrs. and SS energy: 82.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -1841.774732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.774732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.333641 (E_RNA) where: Base-Base interactions energy: -1278.726 where: short stacking energy: -566.630 Base-Backbone interact. energy: 21.289 local terms energy: -655.896793 where: bonds (distance) C4'-P energy: -144.650 bonds (distance) P-C4' energy: -135.445 flat angles C4'-P-C4' energy: -129.138 flat angles P-C4'-P energy: -89.947 tors. eta vs tors. theta energy: -156.717 Dist. restrs. and SS energy: 71.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -1776.059475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.059475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.922395 (E_RNA) where: Base-Base interactions energy: -1181.798 where: short stacking energy: -567.053 Base-Backbone interact. energy: -5.789 local terms energy: -669.334883 where: bonds (distance) C4'-P energy: -133.689 bonds (distance) P-C4' energy: -134.702 flat angles C4'-P-C4' energy: -142.700 flat angles P-C4'-P energy: -91.086 tors. eta vs tors. theta energy: -167.158 Dist. restrs. and SS energy: 80.863 (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: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -1556.739118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.739118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.524144 (E_RNA) where: Base-Base interactions energy: -1038.322 where: short stacking energy: -491.258 Base-Backbone interact. energy: -2.246 local terms energy: -614.955945 where: bonds (distance) C4'-P energy: -125.895 bonds (distance) P-C4' energy: -139.017 flat angles C4'-P-C4' energy: -134.338 flat angles P-C4'-P energy: -83.748 tors. eta vs tors. theta energy: -131.958 Dist. restrs. and SS energy: 98.785 (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: 2 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -1476.064211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.600371 (E_RNA) where: Base-Base interactions energy: -1017.134 where: short stacking energy: -482.940 Base-Backbone interact. energy: -0.672 local terms energy: -559.794613 where: bonds (distance) C4'-P energy: -110.974 bonds (distance) P-C4' energy: -123.775 flat angles C4'-P-C4' energy: -123.639 flat angles P-C4'-P energy: -76.887 tors. eta vs tors. theta energy: -124.520 Dist. restrs. and SS energy: 101.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -1393.955271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.955271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.400316 (E_RNA) where: Base-Base interactions energy: -984.696 where: short stacking energy: -439.203 Base-Backbone interact. energy: -0.245 local terms energy: -509.459770 where: bonds (distance) C4'-P energy: -108.901 bonds (distance) P-C4' energy: -131.878 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -54.764 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: 100.445 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1090.290968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.290968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.249075 (E_RNA) where: Base-Base interactions energy: -761.860 where: short stacking energy: -341.904 Base-Backbone interact. energy: 4.362 local terms energy: -449.751104 where: bonds (distance) C4'-P energy: -111.637 bonds (distance) P-C4' energy: -100.430 flat angles C4'-P-C4' energy: -109.855 flat angles P-C4'-P energy: -58.733 tors. eta vs tors. theta energy: -69.096 Dist. restrs. and SS energy: 116.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -986.788745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.788745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.465892 (E_RNA) where: Base-Base interactions energy: -678.555 where: short stacking energy: -286.092 Base-Backbone interact. energy: 4.880 local terms energy: -425.790599 where: bonds (distance) C4'-P energy: -105.087 bonds (distance) P-C4' energy: -108.786 flat angles C4'-P-C4' energy: -105.117 flat angles P-C4'-P energy: -62.688 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: 112.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1988.518912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.518912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.854112 (E_RNA) where: Base-Base interactions energy: -1393.884 where: short stacking energy: -625.069 Base-Backbone interact. energy: -1.004 local terms energy: -682.966753 where: bonds (distance) C4'-P energy: -144.136 bonds (distance) P-C4' energy: -140.668 flat angles C4'-P-C4' energy: -133.876 flat angles P-C4'-P energy: -90.280 tors. eta vs tors. theta energy: -174.006 Dist. restrs. and SS energy: 89.335 (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: 1 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -1839.106821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.106821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.518143 (E_RNA) where: Base-Base interactions energy: -1262.660 where: short stacking energy: -605.785 Base-Backbone interact. energy: 19.320 local terms energy: -668.178563 where: bonds (distance) C4'-P energy: -134.924 bonds (distance) P-C4' energy: -142.361 flat angles C4'-P-C4' energy: -140.694 flat angles P-C4'-P energy: -92.174 tors. eta vs tors. theta energy: -158.026 Dist. restrs. and SS energy: 72.411 (S_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: 74 Temperature: 1.028571 Total energy: -1769.552925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.552925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.389105 (E_RNA) where: Base-Base interactions energy: -1203.977 where: short stacking energy: -563.962 Base-Backbone interact. energy: -0.179 local terms energy: -649.233498 where: bonds (distance) C4'-P energy: -133.272 bonds (distance) P-C4' energy: -117.932 flat angles C4'-P-C4' energy: -142.828 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -171.510 Dist. restrs. and SS energy: 83.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -1575.237777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.237777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.634462 (E_RNA) where: Base-Base interactions energy: -1085.285 where: short stacking energy: -483.725 Base-Backbone interact. energy: -2.796 local terms energy: -577.553363 where: bonds (distance) C4'-P energy: -119.636 bonds (distance) P-C4' energy: -120.904 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -82.847 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: 90.397 (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: 2 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -1492.452321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.452321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.681095 (E_RNA) where: Base-Base interactions energy: -1011.060 where: short stacking energy: -468.191 Base-Backbone interact. energy: 3.698 local terms energy: -589.319150 where: bonds (distance) C4'-P energy: -124.134 bonds (distance) P-C4' energy: -123.451 flat angles C4'-P-C4' energy: -135.957 flat angles P-C4'-P energy: -79.248 tors. eta vs tors. theta energy: -126.528 Dist. restrs. and SS energy: 104.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -1372.421687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1372.421687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.829970 (E_RNA) where: Base-Base interactions energy: -960.133 where: short stacking energy: -419.928 Base-Backbone interact. energy: -3.536 local terms energy: -518.161265 where: bonds (distance) C4'-P energy: -112.000 bonds (distance) P-C4' energy: -116.532 flat angles C4'-P-C4' energy: -116.419 flat angles P-C4'-P energy: -76.108 tors. eta vs tors. theta energy: -97.103 Dist. restrs. and SS energy: 109.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -1082.661380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.661380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.131272 (E_RNA) where: Base-Base interactions energy: -724.941 where: short stacking energy: -351.458 Base-Backbone interact. energy: 3.969 local terms energy: -464.159022 where: bonds (distance) C4'-P energy: -106.097 bonds (distance) P-C4' energy: -121.867 flat angles C4'-P-C4' energy: -115.439 flat angles P-C4'-P energy: -60.824 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 102.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -989.211662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.211662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.519115 (E_RNA) where: Base-Base interactions energy: -656.773 where: short stacking energy: -321.779 Base-Backbone interact. energy: -1.800 local terms energy: -446.946155 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -113.993 flat angles C4'-P-C4' energy: -107.754 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -61.246 Dist. restrs. and SS energy: 116.307 (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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1987.495530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.495530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.004482 (E_RNA) where: Base-Base interactions energy: -1381.987 where: short stacking energy: -614.163 Base-Backbone interact. energy: 0.650 local terms energy: -695.667024 where: bonds (distance) C4'-P energy: -140.631 bonds (distance) P-C4' energy: -144.587 flat angles C4'-P-C4' energy: -149.429 flat angles P-C4'-P energy: -99.066 tors. eta vs tors. theta energy: -161.954 Dist. restrs. and SS energy: 89.509 (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: 1 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -1860.521635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.521635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.639750 (E_RNA) where: Base-Base interactions energy: -1243.566 where: short stacking energy: -594.436 Base-Backbone interact. energy: 18.070 local terms energy: -717.144112 where: bonds (distance) C4'-P energy: -139.724 bonds (distance) P-C4' energy: -152.168 flat angles C4'-P-C4' energy: -161.078 flat angles P-C4'-P energy: -99.178 tors. eta vs tors. theta energy: -164.996 Dist. restrs. and SS energy: 82.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -1760.643431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.643431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.770256 (E_RNA) where: Base-Base interactions energy: -1175.212 where: short stacking energy: -533.176 Base-Backbone interact. energy: -3.099 local terms energy: -674.459324 where: bonds (distance) C4'-P energy: -136.033 bonds (distance) P-C4' energy: -133.173 flat angles C4'-P-C4' energy: -148.003 flat angles P-C4'-P energy: -91.698 tors. eta vs tors. theta energy: -165.553 Dist. restrs. and SS energy: 92.127 (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: 8 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -1603.714175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.714175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.186217 (E_RNA) where: Base-Base interactions energy: -1093.416 where: short stacking energy: -489.145 Base-Backbone interact. energy: 0.378 local terms energy: -603.148237 where: bonds (distance) C4'-P energy: -135.550 bonds (distance) P-C4' energy: -124.614 flat angles C4'-P-C4' energy: -126.109 flat angles P-C4'-P energy: -88.732 tors. eta vs tors. theta energy: -128.143 Dist. restrs. and SS energy: 92.472 (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: 2 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -1461.489787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.489787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.361496 (E_RNA) where: Base-Base interactions energy: -1011.833 where: short stacking energy: -430.368 Base-Backbone interact. energy: -0.992 local terms energy: -549.536695 where: bonds (distance) C4'-P energy: -128.594 bonds (distance) P-C4' energy: -115.805 flat angles C4'-P-C4' energy: -130.335 flat angles P-C4'-P energy: -62.682 tors. eta vs tors. theta energy: -112.121 Dist. restrs. and SS energy: 100.872 (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: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -1350.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.565161 (E_RNA) where: Base-Base interactions energy: -934.947 where: short stacking energy: -420.955 Base-Backbone interact. energy: 0.540 local terms energy: -535.158570 where: bonds (distance) C4'-P energy: -121.119 bonds (distance) P-C4' energy: -127.179 flat angles C4'-P-C4' energy: -124.259 flat angles P-C4'-P energy: -74.171 tors. eta vs tors. theta energy: -88.430 Dist. restrs. and SS energy: 119.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -1220.616728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1220.616728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.865616 (E_RNA) where: Base-Base interactions energy: -817.727 where: short stacking energy: -371.329 Base-Backbone interact. energy: -0.658 local terms energy: -517.480127 where: bonds (distance) C4'-P energy: -130.951 bonds (distance) P-C4' energy: -136.865 flat angles C4'-P-C4' energy: -109.182 flat angles P-C4'-P energy: -75.885 tors. eta vs tors. theta energy: -64.598 Dist. restrs. and SS energy: 115.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1067.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.284380 (E_RNA) where: Base-Base interactions energy: -702.876 where: short stacking energy: -312.151 Base-Backbone interact. energy: -0.991 local terms energy: -465.417571 where: bonds (distance) C4'-P energy: -114.594 bonds (distance) P-C4' energy: -118.771 flat angles C4'-P-C4' energy: -99.718 flat angles P-C4'-P energy: -62.059 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 101.890 (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: 76 Temperature: 0.900000 Total energy: -1998.215519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.215519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.291890 (E_RNA) where: Base-Base interactions energy: -1400.731 where: short stacking energy: -639.419 Base-Backbone interact. energy: -3.066 local terms energy: -678.494822 where: bonds (distance) C4'-P energy: -125.528 bonds (distance) P-C4' energy: -152.821 flat angles C4'-P-C4' energy: -149.142 flat angles P-C4'-P energy: -85.142 tors. eta vs tors. theta energy: -165.861 Dist. restrs. and SS energy: 84.076 (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: 1 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -1853.774319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.774319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.840785 (E_RNA) where: Base-Base interactions energy: -1251.433 where: short stacking energy: -585.381 Base-Backbone interact. energy: 19.362 local terms energy: -694.769641 where: bonds (distance) C4'-P energy: -140.211 bonds (distance) P-C4' energy: -152.894 flat angles C4'-P-C4' energy: -139.416 flat angles P-C4'-P energy: -101.035 tors. eta vs tors. theta energy: -161.214 Dist. restrs. and SS energy: 73.066 (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: 4 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -1751.219186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.219186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.933124 (E_RNA) where: Base-Base interactions energy: -1212.866 where: short stacking energy: -580.193 Base-Backbone interact. energy: -1.336 local terms energy: -625.731467 where: bonds (distance) C4'-P energy: -130.781 bonds (distance) P-C4' energy: -129.962 flat angles C4'-P-C4' energy: -131.555 flat angles P-C4'-P energy: -79.730 tors. eta vs tors. theta energy: -153.704 Dist. restrs. and SS energy: 88.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -1592.147206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.147206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.866240 (E_RNA) where: Base-Base interactions energy: -1066.930 where: short stacking energy: -483.347 Base-Backbone interact. energy: 7.798 local terms energy: -618.733857 where: bonds (distance) C4'-P energy: -132.936 bonds (distance) P-C4' energy: -132.092 flat angles C4'-P-C4' energy: -127.976 flat angles P-C4'-P energy: -89.585 tors. eta vs tors. theta energy: -136.144 Dist. restrs. and SS energy: 85.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -1500.535287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.535287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.223061 (E_RNA) where: Base-Base interactions energy: -1051.499 where: short stacking energy: -457.197 Base-Backbone interact. energy: 2.255 local terms energy: -556.978931 where: bonds (distance) C4'-P energy: -114.434 bonds (distance) P-C4' energy: -140.374 flat angles C4'-P-C4' energy: -115.480 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -121.297 Dist. restrs. and SS energy: 105.688 (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: 3 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -1356.069821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.069821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.825538 (E_RNA) where: Base-Base interactions energy: -942.603 where: short stacking energy: -431.547 Base-Backbone interact. energy: -1.434 local terms energy: -523.788360 where: bonds (distance) C4'-P energy: -108.445 bonds (distance) P-C4' energy: -119.620 flat angles C4'-P-C4' energy: -123.170 flat angles P-C4'-P energy: -77.692 tors. eta vs tors. theta energy: -94.861 Dist. restrs. and SS energy: 111.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -1102.049741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.049741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1212.680993 (E_RNA) where: Base-Base interactions energy: -740.384 where: short stacking energy: -353.342 Base-Backbone interact. energy: -2.669 local terms energy: -469.628198 where: bonds (distance) C4'-P energy: -96.528 bonds (distance) P-C4' energy: -123.474 flat angles C4'-P-C4' energy: -120.363 flat angles P-C4'-P energy: -64.877 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 110.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1020.856329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.856329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.559774 (E_RNA) where: Base-Base interactions energy: -682.398 where: short stacking energy: -328.438 Base-Backbone interact. energy: 2.836 local terms energy: -452.997574 where: bonds (distance) C4'-P energy: -92.285 bonds (distance) P-C4' energy: -116.666 flat angles C4'-P-C4' energy: -117.261 flat angles P-C4'-P energy: -71.953 tors. eta vs tors. theta energy: -54.833 Dist. restrs. and SS energy: 111.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2012.149455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.149455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.487360 (E_RNA) where: Base-Base interactions energy: -1388.675 where: short stacking energy: -634.662 Base-Backbone interact. energy: 0.100 local terms energy: -706.912770 where: bonds (distance) C4'-P energy: -149.253 bonds (distance) P-C4' energy: -144.494 flat angles C4'-P-C4' energy: -156.704 flat angles P-C4'-P energy: -83.652 tors. eta vs tors. theta energy: -172.811 Dist. restrs. and SS energy: 83.338 (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: 1 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -1851.423665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.423665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.341301 (E_RNA) where: Base-Base interactions energy: -1307.783 where: short stacking energy: -582.423 Base-Backbone interact. energy: 18.371 local terms energy: -621.929430 where: bonds (distance) C4'-P energy: -120.413 bonds (distance) P-C4' energy: -107.851 flat angles C4'-P-C4' energy: -137.023 flat angles P-C4'-P energy: -98.496 tors. eta vs tors. theta energy: -158.145 Dist. restrs. and SS energy: 59.918 (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: 4 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -1754.751470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.751470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.079488 (E_RNA) where: Base-Base interactions energy: -1204.745 where: short stacking energy: -572.640 Base-Backbone interact. energy: -5.593 local terms energy: -634.741997 where: bonds (distance) C4'-P energy: -114.290 bonds (distance) P-C4' energy: -123.323 flat angles C4'-P-C4' energy: -165.651 flat angles P-C4'-P energy: -74.103 tors. eta vs tors. theta energy: -157.374 Dist. restrs. and SS energy: 90.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -1599.819708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.819708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.062855 (E_RNA) where: Base-Base interactions energy: -1103.948 where: short stacking energy: -522.350 Base-Backbone interact. energy: -0.452 local terms energy: -597.661987 where: bonds (distance) C4'-P energy: -134.257 bonds (distance) P-C4' energy: -118.920 flat angles C4'-P-C4' energy: -127.077 flat angles P-C4'-P energy: -86.099 tors. eta vs tors. theta energy: -131.310 Dist. restrs. and SS energy: 102.243 (S_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: 77 Temperature: 1.157143 Total energy: -1487.726727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.726727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.903673 (E_RNA) where: Base-Base interactions energy: -1029.159 where: short stacking energy: -469.435 Base-Backbone interact. energy: 1.567 local terms energy: -566.311266 where: bonds (distance) C4'-P energy: -117.664 bonds (distance) P-C4' energy: -120.571 flat angles C4'-P-C4' energy: -125.265 flat angles P-C4'-P energy: -75.761 tors. eta vs tors. theta energy: -127.049 Dist. restrs. and SS energy: 106.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -1333.046201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.046201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.055297 (E_RNA) where: Base-Base interactions energy: -911.833 where: short stacking energy: -402.839 Base-Backbone interact. energy: 8.694 local terms energy: -533.917117 where: bonds (distance) C4'-P energy: -133.622 bonds (distance) P-C4' energy: -144.959 flat angles C4'-P-C4' energy: -104.845 flat angles P-C4'-P energy: -69.988 tors. eta vs tors. theta energy: -80.503 Dist. restrs. and SS energy: 104.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -1110.958296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.958296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.485302 (E_RNA) where: Base-Base interactions energy: -737.561 where: short stacking energy: -331.778 Base-Backbone interact. energy: -1.643 local terms energy: -506.281233 where: bonds (distance) C4'-P energy: -133.562 bonds (distance) P-C4' energy: -127.731 flat angles C4'-P-C4' energy: -118.792 flat angles P-C4'-P energy: -68.233 tors. eta vs tors. theta energy: -57.964 Dist. restrs. and SS energy: 134.527 (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: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1003.260903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.260903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.518714 (E_RNA) where: Base-Base interactions energy: -674.950 where: short stacking energy: -321.397 Base-Backbone interact. energy: 4.230 local terms energy: -445.798694 where: bonds (distance) C4'-P energy: -102.911 bonds (distance) P-C4' energy: -129.444 flat angles C4'-P-C4' energy: -111.456 flat angles P-C4'-P energy: -44.206 tors. eta vs tors. theta energy: -57.781 Dist. restrs. and SS energy: 113.258 (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: 78 Temperature: 0.900000 Total energy: -1975.882194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.882194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.571534 (E_RNA) where: Base-Base interactions energy: -1363.581 where: short stacking energy: -613.929 Base-Backbone interact. energy: 2.442 local terms energy: -701.432896 where: bonds (distance) C4'-P energy: -145.886 bonds (distance) P-C4' energy: -138.540 flat angles C4'-P-C4' energy: -155.066 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -173.487 Dist. restrs. and SS energy: 86.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -1855.287390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.287390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.153574 (E_RNA) where: Base-Base interactions energy: -1273.048 where: short stacking energy: -586.485 Base-Backbone interact. energy: 6.061 local terms energy: -669.167153 where: bonds (distance) C4'-P energy: -130.530 bonds (distance) P-C4' energy: -128.781 flat angles C4'-P-C4' energy: -146.173 flat angles P-C4'-P energy: -97.820 tors. eta vs tors. theta energy: -165.863 Dist. restrs. and SS energy: 80.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -1736.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.091355 (E_RNA) where: Base-Base interactions energy: -1181.707 where: short stacking energy: -546.940 Base-Backbone interact. energy: -1.130 local terms energy: -648.254043 where: bonds (distance) C4'-P energy: -146.107 bonds (distance) P-C4' energy: -134.241 flat angles C4'-P-C4' energy: -138.124 flat angles P-C4'-P energy: -80.389 tors. eta vs tors. theta energy: -149.394 Dist. restrs. and SS energy: 94.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -1638.542100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.542100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.215333 (E_RNA) where: Base-Base interactions energy: -1141.083 where: short stacking energy: -521.258 Base-Backbone interact. energy: -1.046 local terms energy: -600.086218 where: bonds (distance) C4'-P energy: -143.020 bonds (distance) P-C4' energy: -128.895 flat angles C4'-P-C4' energy: -121.376 flat angles P-C4'-P energy: -69.289 tors. eta vs tors. theta energy: -137.507 Dist. restrs. and SS energy: 103.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -1496.513218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.513218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.612797 (E_RNA) where: Base-Base interactions energy: -1037.323 where: short stacking energy: -459.322 Base-Backbone interact. energy: 1.168 local terms energy: -552.457732 where: bonds (distance) C4'-P energy: -102.860 bonds (distance) P-C4' energy: -137.376 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -74.681 tors. eta vs tors. theta energy: -110.360 Dist. restrs. and SS energy: 92.100 (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: 3 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -1343.007934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.007934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.955720 (E_RNA) where: Base-Base interactions energy: -928.482 where: short stacking energy: -406.244 Base-Backbone interact. energy: 2.719 local terms energy: -521.193388 where: bonds (distance) C4'-P energy: -117.338 bonds (distance) P-C4' energy: -113.264 flat angles C4'-P-C4' energy: -124.944 flat angles P-C4'-P energy: -61.494 tors. eta vs tors. theta energy: -104.154 Dist. restrs. and SS energy: 103.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -1117.788782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.788782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1217.420464 (E_RNA) where: Base-Base interactions energy: -739.494 where: short stacking energy: -346.784 Base-Backbone interact. energy: -2.717 local terms energy: -475.209602 where: bonds (distance) C4'-P energy: -113.185 bonds (distance) P-C4' energy: -124.444 flat angles C4'-P-C4' energy: -115.278 flat angles P-C4'-P energy: -47.068 tors. eta vs tors. theta energy: -75.234 Dist. restrs. and SS energy: 99.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1019.485468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.485468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.174118 (E_RNA) where: Base-Base interactions energy: -688.401 where: short stacking energy: -312.898 Base-Backbone interact. energy: -1.510 local terms energy: -428.263320 where: bonds (distance) C4'-P energy: -96.888 bonds (distance) P-C4' energy: -104.847 flat angles C4'-P-C4' energy: -98.052 flat angles P-C4'-P energy: -76.856 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 98.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1995.756021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.756021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.534766 (E_RNA) where: Base-Base interactions energy: -1393.529 where: short stacking energy: -639.445 Base-Backbone interact. energy: -2.014 local terms energy: -693.991596 where: bonds (distance) C4'-P energy: -148.615 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -151.281 flat angles P-C4'-P energy: -91.364 tors. eta vs tors. theta energy: -163.962 Dist. restrs. and SS energy: 93.779 (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: 1 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -1906.141972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.141972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.367461 (E_RNA) where: Base-Base interactions energy: -1312.876 where: short stacking energy: -601.997 Base-Backbone interact. energy: 0.338 local terms energy: -669.828978 where: bonds (distance) C4'-P energy: -118.094 bonds (distance) P-C4' energy: -141.368 flat angles C4'-P-C4' energy: -157.055 flat angles P-C4'-P energy: -91.662 tors. eta vs tors. theta energy: -161.650 Dist. restrs. and SS energy: 76.225 (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: 4 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -1819.089929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.089929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.028892 (E_RNA) where: Base-Base interactions energy: -1249.514 where: short stacking energy: -593.739 Base-Backbone interact. energy: -0.817 local terms energy: -649.697939 where: bonds (distance) C4'-P energy: -136.196 bonds (distance) P-C4' energy: -121.966 flat angles C4'-P-C4' energy: -143.000 flat angles P-C4'-P energy: -91.858 tors. eta vs tors. theta energy: -156.679 Dist. restrs. and SS energy: 80.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -1631.004020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.004020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.205793 (E_RNA) where: Base-Base interactions energy: -1143.160 where: short stacking energy: -529.956 Base-Backbone interact. energy: -1.865 local terms energy: -580.180931 where: bonds (distance) C4'-P energy: -105.003 bonds (distance) P-C4' energy: -115.342 flat angles C4'-P-C4' energy: -134.547 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -143.904 Dist. restrs. and SS energy: 94.202 (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: 2 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -1522.995545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.995545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.988377 (E_RNA) where: Base-Base interactions energy: -1031.308 where: short stacking energy: -484.932 Base-Backbone interact. energy: -0.345 local terms energy: -602.335833 where: bonds (distance) C4'-P energy: -119.234 bonds (distance) P-C4' energy: -135.577 flat angles C4'-P-C4' energy: -134.790 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -127.887 Dist. restrs. and SS energy: 110.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -1351.895338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.895338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.827601 (E_RNA) where: Base-Base interactions energy: -972.237 where: short stacking energy: -431.887 Base-Backbone interact. energy: 0.132 local terms energy: -500.722817 where: bonds (distance) C4'-P energy: -104.071 bonds (distance) P-C4' energy: -114.789 flat angles C4'-P-C4' energy: -134.840 flat angles P-C4'-P energy: -47.897 tors. eta vs tors. theta energy: -99.126 Dist. restrs. and SS energy: 120.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -1112.661664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.661664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.808913 (E_RNA) where: Base-Base interactions energy: -716.396 where: short stacking energy: -352.387 Base-Backbone interact. energy: -1.164 local terms energy: -493.248804 where: bonds (distance) C4'-P energy: -136.415 bonds (distance) P-C4' energy: -124.117 flat angles C4'-P-C4' energy: -99.515 flat angles P-C4'-P energy: -68.471 tors. eta vs tors. theta energy: -64.731 Dist. restrs. and SS energy: 98.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -994.266697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.266697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.533206 (E_RNA) where: Base-Base interactions energy: -668.536 where: short stacking energy: -335.871 Base-Backbone interact. energy: -1.463 local terms energy: -440.534760 where: bonds (distance) C4'-P energy: -98.015 bonds (distance) P-C4' energy: -118.736 flat angles C4'-P-C4' energy: -107.788 flat angles P-C4'-P energy: -61.980 tors. eta vs tors. theta energy: -54.016 Dist. restrs. and SS energy: 116.267 (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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1960.439700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.439700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.982178 (E_RNA) where: Base-Base interactions energy: -1372.553 where: short stacking energy: -612.929 Base-Backbone interact. energy: -2.331 local terms energy: -685.098297 where: bonds (distance) C4'-P energy: -122.593 bonds (distance) P-C4' energy: -147.170 flat angles C4'-P-C4' energy: -154.206 flat angles P-C4'-P energy: -99.314 tors. eta vs tors. theta energy: -161.815 Dist. restrs. and SS energy: 99.542 (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: 1 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -1895.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.460725 (E_RNA) where: Base-Base interactions energy: -1339.763 where: short stacking energy: -578.457 Base-Backbone interact. energy: 1.800 local terms energy: -639.497415 where: bonds (distance) C4'-P energy: -143.455 bonds (distance) P-C4' energy: -140.199 flat angles C4'-P-C4' energy: -117.185 flat angles P-C4'-P energy: -83.205 tors. eta vs tors. theta energy: -155.453 Dist. restrs. and SS energy: 82.293 (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: 4 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -1829.902703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.902703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.322140 (E_RNA) where: Base-Base interactions energy: -1273.316 where: short stacking energy: -589.037 Base-Backbone interact. energy: 2.336 local terms energy: -645.341885 where: bonds (distance) C4'-P energy: -120.901 bonds (distance) P-C4' energy: -138.039 flat angles C4'-P-C4' energy: -147.495 flat angles P-C4'-P energy: -73.525 tors. eta vs tors. theta energy: -165.381 Dist. restrs. and SS energy: 86.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -1638.616829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.616829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.690038 (E_RNA) where: Base-Base interactions energy: -1112.561 where: short stacking energy: -495.767 Base-Backbone interact. energy: -2.434 local terms energy: -614.694930 where: bonds (distance) C4'-P energy: -135.072 bonds (distance) P-C4' energy: -133.760 flat angles C4'-P-C4' energy: -130.437 flat angles P-C4'-P energy: -86.614 tors. eta vs tors. theta energy: -128.812 Dist. restrs. and SS energy: 91.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -1503.737287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.737287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.798649 (E_RNA) where: Base-Base interactions energy: -1019.293 where: short stacking energy: -475.700 Base-Backbone interact. energy: -0.090 local terms energy: -589.415901 where: bonds (distance) C4'-P energy: -129.807 bonds (distance) P-C4' energy: -113.786 flat angles C4'-P-C4' energy: -126.810 flat angles P-C4'-P energy: -83.122 tors. eta vs tors. theta energy: -135.891 Dist. restrs. and SS energy: 105.061 (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: 3 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -1400.385000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.385000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.647813 (E_RNA) where: Base-Base interactions energy: -1044.590 where: short stacking energy: -433.577 Base-Backbone interact. energy: -3.100 local terms energy: -464.958274 where: bonds (distance) C4'-P energy: -97.636 bonds (distance) P-C4' energy: -109.855 flat angles C4'-P-C4' energy: -96.640 flat angles P-C4'-P energy: -64.941 tors. eta vs tors. theta energy: -95.887 Dist. restrs. and SS energy: 112.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -1173.824237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.824237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.541942 (E_RNA) where: Base-Base interactions energy: -817.738 where: short stacking energy: -388.148 Base-Backbone interact. energy: 6.610 local terms energy: -483.414011 where: bonds (distance) C4'-P energy: -125.832 bonds (distance) P-C4' energy: -113.754 flat angles C4'-P-C4' energy: -106.210 flat angles P-C4'-P energy: -53.050 tors. eta vs tors. theta energy: -84.569 Dist. restrs. and SS energy: 120.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1098.873530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.873530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.995432 (E_RNA) where: Base-Base interactions energy: -775.228 where: short stacking energy: -362.074 Base-Backbone interact. energy: -1.377 local terms energy: -434.390829 where: bonds (distance) C4'-P energy: -90.615 bonds (distance) P-C4' energy: -117.311 flat angles C4'-P-C4' energy: -76.249 flat angles P-C4'-P energy: -78.460 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 112.122 (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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1972.471843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.471843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.976725 (E_RNA) where: Base-Base interactions energy: -1367.600 where: short stacking energy: -617.796 Base-Backbone interact. energy: -1.492 local terms energy: -692.884473 where: bonds (distance) C4'-P energy: -136.098 bonds (distance) P-C4' energy: -158.931 flat angles C4'-P-C4' energy: -148.652 flat angles P-C4'-P energy: -83.202 tors. eta vs tors. theta energy: -166.002 Dist. restrs. and SS energy: 89.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -1921.103326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.103326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.908611 (E_RNA) where: Base-Base interactions energy: -1335.899 where: short stacking energy: -582.712 Base-Backbone interact. energy: -2.410 local terms energy: -660.599696 where: bonds (distance) C4'-P energy: -121.151 bonds (distance) P-C4' energy: -129.876 flat angles C4'-P-C4' energy: -142.408 flat angles P-C4'-P energy: -107.916 tors. eta vs tors. theta energy: -159.249 Dist. restrs. and SS energy: 77.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -1806.869555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.869555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.921790 (E_RNA) where: Base-Base interactions energy: -1224.123 where: short stacking energy: -544.138 Base-Backbone interact. energy: -1.599 local terms energy: -665.200111 where: bonds (distance) C4'-P energy: -129.742 bonds (distance) P-C4' energy: -146.232 flat angles C4'-P-C4' energy: -138.045 flat angles P-C4'-P energy: -84.351 tors. eta vs tors. theta energy: -166.830 Dist. restrs. and SS energy: 84.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -1648.411973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.411973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.971740 (E_RNA) where: Base-Base interactions energy: -1152.791 where: short stacking energy: -515.229 Base-Backbone interact. energy: 2.710 local terms energy: -593.891065 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -142.993 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -85.096 tors. eta vs tors. theta energy: -135.098 Dist. restrs. and SS energy: 95.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -1499.949935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.949935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.489612 (E_RNA) where: Base-Base interactions energy: -1056.444 where: short stacking energy: -486.853 Base-Backbone interact. energy: -2.759 local terms energy: -541.286952 where: bonds (distance) C4'-P energy: -118.250 bonds (distance) P-C4' energy: -116.807 flat angles C4'-P-C4' energy: -123.700 flat angles P-C4'-P energy: -68.152 tors. eta vs tors. theta energy: -114.377 Dist. restrs. and SS energy: 100.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -1393.169808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1393.169808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.994951 (E_RNA) where: Base-Base interactions energy: -967.768 where: short stacking energy: -418.922 Base-Backbone interact. energy: 1.027 local terms energy: -531.253488 where: bonds (distance) C4'-P energy: -114.988 bonds (distance) P-C4' energy: -141.027 flat angles C4'-P-C4' energy: -113.221 flat angles P-C4'-P energy: -68.862 tors. eta vs tors. theta energy: -93.157 Dist. restrs. and SS energy: 104.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -1179.100411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.100411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.328072 (E_RNA) where: Base-Base interactions energy: -834.959 where: short stacking energy: -398.527 Base-Backbone interact. energy: 4.597 local terms energy: -458.965816 where: bonds (distance) C4'-P energy: -98.995 bonds (distance) P-C4' energy: -121.516 flat angles C4'-P-C4' energy: -107.027 flat angles P-C4'-P energy: -61.436 tors. eta vs tors. theta energy: -69.992 Dist. restrs. and SS energy: 110.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1113.986733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.986733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.165868 (E_RNA) where: Base-Base interactions energy: -773.805 where: short stacking energy: -368.528 Base-Backbone interact. energy: 2.706 local terms energy: -449.067226 where: bonds (distance) C4'-P energy: -92.305 bonds (distance) P-C4' energy: -117.897 flat angles C4'-P-C4' energy: -90.258 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -85.404 Dist. restrs. and SS energy: 106.179 (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: 82 Temperature: 0.900000 Total energy: -2005.937545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.937545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.423071 (E_RNA) where: Base-Base interactions energy: -1402.991 where: short stacking energy: -592.850 Base-Backbone interact. energy: -1.852 local terms energy: -683.579294 where: bonds (distance) C4'-P energy: -126.050 bonds (distance) P-C4' energy: -143.098 flat angles C4'-P-C4' energy: -159.726 flat angles P-C4'-P energy: -92.439 tors. eta vs tors. theta energy: -162.267 Dist. restrs. and SS energy: 82.486 (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: 1 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -1909.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.664690 (E_RNA) where: Base-Base interactions energy: -1331.584 where: short stacking energy: -569.377 Base-Backbone interact. energy: -1.001 local terms energy: -658.079783 where: bonds (distance) C4'-P energy: -137.948 bonds (distance) P-C4' energy: -136.514 flat angles C4'-P-C4' energy: -145.033 flat angles P-C4'-P energy: -87.032 tors. eta vs tors. theta energy: -151.553 Dist. restrs. and SS energy: 81.276 (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: 4 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -1773.118494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.118494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.299035 (E_RNA) where: Base-Base interactions energy: -1224.665 where: short stacking energy: -570.433 Base-Backbone interact. energy: -4.683 local terms energy: -635.951255 where: bonds (distance) C4'-P energy: -132.576 bonds (distance) P-C4' energy: -130.523 flat angles C4'-P-C4' energy: -129.984 flat angles P-C4'-P energy: -82.223 tors. eta vs tors. theta energy: -160.646 Dist. restrs. and SS energy: 92.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -1635.532170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.532170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.083979 (E_RNA) where: Base-Base interactions energy: -1099.692 where: short stacking energy: -506.456 Base-Backbone interact. energy: -1.858 local terms energy: -617.534089 where: bonds (distance) C4'-P energy: -137.616 bonds (distance) P-C4' energy: -126.493 flat angles C4'-P-C4' energy: -139.431 flat angles P-C4'-P energy: -78.163 tors. eta vs tors. theta energy: -135.830 Dist. restrs. and SS energy: 83.552 (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: 2 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -1501.809675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.809675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.670309 (E_RNA) where: Base-Base interactions energy: -1073.073 where: short stacking energy: -505.140 Base-Backbone interact. energy: -1.339 local terms energy: -539.258525 where: bonds (distance) C4'-P energy: -110.537 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -115.395 flat angles P-C4'-P energy: -66.611 tors. eta vs tors. theta energy: -131.131 Dist. restrs. and SS energy: 111.861 (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: 3 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -1287.653647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.653647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.112933 (E_RNA) where: Base-Base interactions energy: -876.954 where: short stacking energy: -373.055 Base-Backbone interact. energy: -1.425 local terms energy: -532.733153 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -131.801 flat angles C4'-P-C4' energy: -117.268 flat angles P-C4'-P energy: -77.849 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 123.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -1242.688777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.688777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.664407 (E_RNA) where: Base-Base interactions energy: -884.667 where: short stacking energy: -375.729 Base-Backbone interact. energy: -0.964 local terms energy: -458.033797 where: bonds (distance) C4'-P energy: -83.330 bonds (distance) P-C4' energy: -108.211 flat angles C4'-P-C4' energy: -124.593 flat angles P-C4'-P energy: -72.297 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 100.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1108.876302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.876302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.057440 (E_RNA) where: Base-Base interactions energy: -770.991 where: short stacking energy: -351.204 Base-Backbone interact. energy: -2.528 local terms energy: -457.538418 where: bonds (distance) C4'-P energy: -118.431 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -107.030 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -73.846 Dist. restrs. and SS energy: 122.181 (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: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2006.376987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.376987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.887734 (E_RNA) where: Base-Base interactions energy: -1408.056 where: short stacking energy: -619.663 Base-Backbone interact. energy: -2.551 local terms energy: -678.280824 where: bonds (distance) C4'-P energy: -143.530 bonds (distance) P-C4' energy: -141.558 flat angles C4'-P-C4' energy: -132.549 flat angles P-C4'-P energy: -92.653 tors. eta vs tors. theta energy: -167.991 Dist. restrs. and SS energy: 82.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -1920.203388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.203388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.839914 (E_RNA) where: Base-Base interactions energy: -1348.010 where: short stacking energy: -580.413 Base-Backbone interact. energy: -3.199 local terms energy: -647.631244 where: bonds (distance) C4'-P energy: -120.286 bonds (distance) P-C4' energy: -152.980 flat angles C4'-P-C4' energy: -142.716 flat angles P-C4'-P energy: -84.104 tors. eta vs tors. theta energy: -147.546 Dist. restrs. and SS energy: 78.637 (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: 4 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -1787.827554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.827554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.326667 (E_RNA) where: Base-Base interactions energy: -1209.113 where: short stacking energy: -509.663 Base-Backbone interact. energy: -2.211 local terms energy: -665.001832 where: bonds (distance) C4'-P energy: -145.964 bonds (distance) P-C4' energy: -142.734 flat angles C4'-P-C4' energy: -140.600 flat angles P-C4'-P energy: -87.452 tors. eta vs tors. theta energy: -148.252 Dist. restrs. and SS energy: 88.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -1554.970542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.970542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.220251 (E_RNA) where: Base-Base interactions energy: -1099.717 where: short stacking energy: -525.490 Base-Backbone interact. energy: -2.191 local terms energy: -539.312426 where: bonds (distance) C4'-P energy: -120.217 bonds (distance) P-C4' energy: -110.606 flat angles C4'-P-C4' energy: -116.892 flat angles P-C4'-P energy: -59.849 tors. eta vs tors. theta energy: -131.748 Dist. restrs. and SS energy: 86.250 (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: 2 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -1431.429411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.429411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.628424 (E_RNA) where: Base-Base interactions energy: -1038.150 where: short stacking energy: -485.501 Base-Backbone interact. energy: -4.976 local terms energy: -511.502477 where: bonds (distance) C4'-P energy: -114.644 bonds (distance) P-C4' energy: -104.504 flat angles C4'-P-C4' energy: -102.502 flat angles P-C4'-P energy: -69.052 tors. eta vs tors. theta energy: -120.800 Dist. restrs. and SS energy: 123.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -1288.040452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.040452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.848185 (E_RNA) where: Base-Base interactions energy: -873.857 where: short stacking energy: -396.954 Base-Backbone interact. energy: 4.613 local terms energy: -513.604523 where: bonds (distance) C4'-P energy: -112.000 bonds (distance) P-C4' energy: -133.597 flat angles C4'-P-C4' energy: -113.034 flat angles P-C4'-P energy: -67.196 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: 94.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -1171.347919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.347919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.953783 (E_RNA) where: Base-Base interactions energy: -805.837 where: short stacking energy: -364.840 Base-Backbone interact. energy: 3.252 local terms energy: -498.368665 where: bonds (distance) C4'-P energy: -110.360 bonds (distance) P-C4' energy: -113.055 flat angles C4'-P-C4' energy: -123.033 flat angles P-C4'-P energy: -63.423 tors. eta vs tors. theta energy: -88.497 Dist. restrs. and SS energy: 129.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1082.918176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.918176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.408932 (E_RNA) where: Base-Base interactions energy: -732.246 where: short stacking energy: -333.293 Base-Backbone interact. energy: 0.372 local terms energy: -462.534987 where: bonds (distance) C4'-P energy: -101.716 bonds (distance) P-C4' energy: -119.554 flat angles C4'-P-C4' energy: -108.348 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -65.964 Dist. restrs. and SS energy: 111.491 (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: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2057.388465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.388465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.745763 (E_RNA) where: Base-Base interactions energy: -1430.047 where: short stacking energy: -627.157 Base-Backbone interact. energy: -3.438 local terms energy: -713.260793 where: bonds (distance) C4'-P energy: -145.390 bonds (distance) P-C4' energy: -148.870 flat angles C4'-P-C4' energy: -150.618 flat angles P-C4'-P energy: -108.797 tors. eta vs tors. theta energy: -159.585 Dist. restrs. and SS energy: 89.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -1908.322097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.322097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.904358 (E_RNA) where: Base-Base interactions energy: -1323.664 where: short stacking energy: -602.277 Base-Backbone interact. energy: -2.325 local terms energy: -659.914753 where: bonds (distance) C4'-P energy: -134.659 bonds (distance) P-C4' energy: -139.364 flat angles C4'-P-C4' energy: -145.189 flat angles P-C4'-P energy: -84.372 tors. eta vs tors. theta energy: -156.331 Dist. restrs. and SS energy: 77.582 (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: 4 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -1833.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.528451 (E_RNA) where: Base-Base interactions energy: -1265.924 where: short stacking energy: -584.131 Base-Backbone interact. energy: 1.151 local terms energy: -660.755626 where: bonds (distance) C4'-P energy: -122.950 bonds (distance) P-C4' energy: -137.808 flat angles C4'-P-C4' energy: -148.791 flat angles P-C4'-P energy: -85.087 tors. eta vs tors. theta energy: -166.118 Dist. restrs. and SS energy: 92.428 (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: 8 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -1642.384988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.384988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.151731 (E_RNA) where: Base-Base interactions energy: -1134.859 where: short stacking energy: -516.379 Base-Backbone interact. energy: 1.164 local terms energy: -588.456882 where: bonds (distance) C4'-P energy: -114.630 bonds (distance) P-C4' energy: -133.226 flat angles C4'-P-C4' energy: -123.343 flat angles P-C4'-P energy: -66.298 tors. eta vs tors. theta energy: -150.959 Dist. restrs. and SS energy: 79.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -1439.672892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.672892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.216570 (E_RNA) where: Base-Base interactions energy: -980.100 where: short stacking energy: -468.468 Base-Backbone interact. energy: -3.369 local terms energy: -568.747863 where: bonds (distance) C4'-P energy: -125.037 bonds (distance) P-C4' energy: -128.857 flat angles C4'-P-C4' energy: -132.592 flat angles P-C4'-P energy: -76.343 tors. eta vs tors. theta energy: -105.920 Dist. restrs. and SS energy: 112.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -1351.810687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.810687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.849450 (E_RNA) where: Base-Base interactions energy: -926.999 where: short stacking energy: -402.247 Base-Backbone interact. energy: -0.869 local terms energy: -510.981361 where: bonds (distance) C4'-P energy: -120.307 bonds (distance) P-C4' energy: -116.318 flat angles C4'-P-C4' energy: -113.588 flat angles P-C4'-P energy: -68.331 tors. eta vs tors. theta energy: -92.437 Dist. restrs. and SS energy: 87.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -1205.792968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.792968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.256671 (E_RNA) where: Base-Base interactions energy: -850.167 where: short stacking energy: -397.680 Base-Backbone interact. energy: 6.512 local terms energy: -480.601994 where: bonds (distance) C4'-P energy: -114.297 bonds (distance) P-C4' energy: -90.452 flat angles C4'-P-C4' energy: -115.927 flat angles P-C4'-P energy: -63.894 tors. eta vs tors. theta energy: -96.033 Dist. restrs. and SS energy: 118.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1142.665640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.665640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.021003 (E_RNA) where: Base-Base interactions energy: -784.006 where: short stacking energy: -369.852 Base-Backbone interact. energy: 2.807 local terms energy: -454.822441 where: bonds (distance) C4'-P energy: -96.187 bonds (distance) P-C4' energy: -109.956 flat angles C4'-P-C4' energy: -103.606 flat angles P-C4'-P energy: -70.965 tors. eta vs tors. theta energy: -74.108 Dist. restrs. and SS energy: 93.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2037.328812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.328812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.589098 (E_RNA) where: Base-Base interactions energy: -1441.603 where: short stacking energy: -627.880 Base-Backbone interact. energy: -2.197 local terms energy: -677.789167 where: bonds (distance) C4'-P energy: -133.920 bonds (distance) P-C4' energy: -134.749 flat angles C4'-P-C4' energy: -151.274 flat angles P-C4'-P energy: -97.478 tors. eta vs tors. theta energy: -160.368 Dist. restrs. and SS energy: 84.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -1884.403334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.403334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.274599 (E_RNA) where: Base-Base interactions energy: -1290.430 where: short stacking energy: -570.318 Base-Backbone interact. energy: 0.895 local terms energy: -671.739973 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -138.482 flat angles C4'-P-C4' energy: -144.420 flat angles P-C4'-P energy: -89.948 tors. eta vs tors. theta energy: -159.952 Dist. restrs. and SS energy: 76.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -1823.970978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.970978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.808015 (E_RNA) where: Base-Base interactions energy: -1264.827 where: short stacking energy: -574.464 Base-Backbone interact. energy: -0.397 local terms energy: -655.583809 where: bonds (distance) C4'-P energy: -138.908 bonds (distance) P-C4' energy: -126.595 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -86.170 tors. eta vs tors. theta energy: -162.849 Dist. restrs. and SS energy: 96.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -1617.131308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.131308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.168142 (E_RNA) where: Base-Base interactions energy: -1082.430 where: short stacking energy: -507.992 Base-Backbone interact. energy: -1.384 local terms energy: -616.354031 where: bonds (distance) C4'-P energy: -130.536 bonds (distance) P-C4' energy: -135.377 flat angles C4'-P-C4' energy: -141.724 flat angles P-C4'-P energy: -75.164 tors. eta vs tors. theta energy: -133.553 Dist. restrs. and SS energy: 83.037 (S_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: 85 Temperature: 1.157143 Total energy: -1512.191666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.191666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.377149 (E_RNA) where: Base-Base interactions energy: -1072.812 where: short stacking energy: -516.673 Base-Backbone interact. energy: -4.788 local terms energy: -535.777413 where: bonds (distance) C4'-P energy: -96.532 bonds (distance) P-C4' energy: -117.298 flat angles C4'-P-C4' energy: -127.181 flat angles P-C4'-P energy: -63.142 tors. eta vs tors. theta energy: -131.624 Dist. restrs. and SS energy: 101.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -1361.229312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.229312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.461964 (E_RNA) where: Base-Base interactions energy: -956.291 where: short stacking energy: -422.165 Base-Backbone interact. energy: -1.532 local terms energy: -492.638468 where: bonds (distance) C4'-P energy: -112.802 bonds (distance) P-C4' energy: -126.468 flat angles C4'-P-C4' energy: -91.975 flat angles P-C4'-P energy: -65.101 tors. eta vs tors. theta energy: -96.293 Dist. restrs. and SS energy: 89.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -1208.388684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.388684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.868754 (E_RNA) where: Base-Base interactions energy: -847.204 where: short stacking energy: -374.720 Base-Backbone interact. energy: -0.060 local terms energy: -475.604370 where: bonds (distance) C4'-P energy: -115.360 bonds (distance) P-C4' energy: -111.608 flat angles C4'-P-C4' energy: -110.652 flat angles P-C4'-P energy: -57.875 tors. eta vs tors. theta energy: -80.110 Dist. restrs. and SS energy: 114.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1083.590350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.590350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.843728 (E_RNA) where: Base-Base interactions energy: -716.309 where: short stacking energy: -320.705 Base-Backbone interact. energy: -0.094 local terms energy: -463.440415 where: bonds (distance) C4'-P energy: -114.902 bonds (distance) P-C4' energy: -93.346 flat angles C4'-P-C4' energy: -112.019 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -73.506 Dist. restrs. and SS energy: 96.253 (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: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1996.088436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.088436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.120338 (E_RNA) where: Base-Base interactions energy: -1387.042 where: short stacking energy: -609.262 Base-Backbone interact. energy: -2.652 local terms energy: -695.425972 where: bonds (distance) C4'-P energy: -142.828 bonds (distance) P-C4' energy: -136.450 flat angles C4'-P-C4' energy: -142.874 flat angles P-C4'-P energy: -104.278 tors. eta vs tors. theta energy: -168.997 Dist. restrs. and SS energy: 89.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -1916.391774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.391774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.637128 (E_RNA) where: Base-Base interactions energy: -1349.657 where: short stacking energy: -599.920 Base-Backbone interact. energy: 2.211 local terms energy: -650.190617 where: bonds (distance) C4'-P energy: -138.282 bonds (distance) P-C4' energy: -144.072 flat angles C4'-P-C4' energy: -133.275 flat angles P-C4'-P energy: -68.252 tors. eta vs tors. theta energy: -166.309 Dist. restrs. and SS energy: 81.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -1797.220231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.220231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.095255 (E_RNA) where: Base-Base interactions energy: -1222.239 where: short stacking energy: -593.382 Base-Backbone interact. energy: 1.768 local terms energy: -677.624236 where: bonds (distance) C4'-P energy: -141.147 bonds (distance) P-C4' energy: -136.190 flat angles C4'-P-C4' energy: -143.062 flat angles P-C4'-P energy: -89.829 tors. eta vs tors. theta energy: -167.396 Dist. restrs. and SS energy: 100.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -1633.883382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.883382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.660087 (E_RNA) where: Base-Base interactions energy: -1121.275 where: short stacking energy: -517.695 Base-Backbone interact. energy: 1.789 local terms energy: -592.174502 where: bonds (distance) C4'-P energy: -129.941 bonds (distance) P-C4' energy: -128.192 flat angles C4'-P-C4' energy: -131.260 flat angles P-C4'-P energy: -72.146 tors. eta vs tors. theta energy: -130.636 Dist. restrs. and SS energy: 77.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -1517.041325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.041325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.792060 (E_RNA) where: Base-Base interactions energy: -1052.345 where: short stacking energy: -506.301 Base-Backbone interact. energy: -3.897 local terms energy: -565.549402 where: bonds (distance) C4'-P energy: -116.326 bonds (distance) P-C4' energy: -121.769 flat angles C4'-P-C4' energy: -122.211 flat angles P-C4'-P energy: -66.813 tors. eta vs tors. theta energy: -138.431 Dist. restrs. and SS energy: 104.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -1369.320726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.320726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.059292 (E_RNA) where: Base-Base interactions energy: -944.201 where: short stacking energy: -390.662 Base-Backbone interact. energy: 0.557 local terms energy: -523.414619 where: bonds (distance) C4'-P energy: -113.423 bonds (distance) P-C4' energy: -136.445 flat angles C4'-P-C4' energy: -101.769 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -101.543 Dist. restrs. and SS energy: 97.739 (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: 86 Temperature: 1.285714 Total energy: -1246.735725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.735725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.393190 (E_RNA) where: Base-Base interactions energy: -841.713 where: short stacking energy: -393.372 Base-Backbone interact. energy: 5.914 local terms energy: -496.593656 where: bonds (distance) C4'-P energy: -108.389 bonds (distance) P-C4' energy: -120.635 flat angles C4'-P-C4' energy: -120.879 flat angles P-C4'-P energy: -50.039 tors. eta vs tors. theta energy: -96.651 Dist. restrs. and SS energy: 85.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1099.374161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.374161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.875178 (E_RNA) where: Base-Base interactions energy: -755.528 where: short stacking energy: -333.075 Base-Backbone interact. energy: -0.224 local terms energy: -466.122995 where: bonds (distance) C4'-P energy: -121.605 bonds (distance) P-C4' energy: -126.353 flat angles C4'-P-C4' energy: -93.616 flat angles P-C4'-P energy: -52.871 tors. eta vs tors. theta energy: -71.679 Dist. restrs. and SS energy: 122.501 (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: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1998.972272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.972272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.885459 (E_RNA) where: Base-Base interactions energy: -1383.465 where: short stacking energy: -615.943 Base-Backbone interact. energy: -2.425 local terms energy: -697.995508 where: bonds (distance) C4'-P energy: -143.578 bonds (distance) P-C4' energy: -137.443 flat angles C4'-P-C4' energy: -154.608 flat angles P-C4'-P energy: -99.086 tors. eta vs tors. theta energy: -163.280 Dist. restrs. and SS energy: 84.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -1966.095468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.095468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.939901 (E_RNA) where: Base-Base interactions energy: -1377.221 where: short stacking energy: -586.606 Base-Backbone interact. energy: 6.096 local terms energy: -685.815061 where: bonds (distance) C4'-P energy: -131.632 bonds (distance) P-C4' energy: -143.950 flat angles C4'-P-C4' energy: -154.538 flat angles P-C4'-P energy: -99.206 tors. eta vs tors. theta energy: -156.489 Dist. restrs. and SS energy: 90.844 (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: 4 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -1806.449068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.449068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.146941 (E_RNA) where: Base-Base interactions energy: -1239.529 where: short stacking energy: -572.202 Base-Backbone interact. energy: 0.543 local terms energy: -653.161405 where: bonds (distance) C4'-P energy: -117.119 bonds (distance) P-C4' energy: -139.707 flat angles C4'-P-C4' energy: -140.264 flat angles P-C4'-P energy: -89.430 tors. eta vs tors. theta energy: -166.641 Dist. restrs. and SS energy: 85.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -1594.812792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.812792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.782488 (E_RNA) where: Base-Base interactions energy: -1076.593 where: short stacking energy: -504.547 Base-Backbone interact. energy: -1.183 local terms energy: -600.006560 where: bonds (distance) C4'-P energy: -128.608 bonds (distance) P-C4' energy: -140.613 flat angles C4'-P-C4' energy: -122.915 flat angles P-C4'-P energy: -75.689 tors. eta vs tors. theta energy: -132.182 Dist. restrs. and SS energy: 82.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -1514.830259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.830259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.195774 (E_RNA) where: Base-Base interactions energy: -1037.169 where: short stacking energy: -493.946 Base-Backbone interact. energy: 0.149 local terms energy: -586.175726 where: bonds (distance) C4'-P energy: -119.790 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -130.145 flat angles P-C4'-P energy: -81.413 tors. eta vs tors. theta energy: -127.811 Dist. restrs. and SS energy: 108.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -1397.582225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.582225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.476701 (E_RNA) where: Base-Base interactions energy: -947.374 where: short stacking energy: -431.252 Base-Backbone interact. energy: 0.877 local terms energy: -540.979590 where: bonds (distance) C4'-P energy: -116.746 bonds (distance) P-C4' energy: -113.910 flat angles C4'-P-C4' energy: -115.399 flat angles P-C4'-P energy: -84.651 tors. eta vs tors. theta energy: -110.273 Dist. restrs. and SS energy: 89.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -1249.718660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.718660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.629333 (E_RNA) where: Base-Base interactions energy: -849.501 where: short stacking energy: -388.979 Base-Backbone interact. energy: -3.098 local terms energy: -489.030341 where: bonds (distance) C4'-P energy: -108.736 bonds (distance) P-C4' energy: -123.442 flat angles C4'-P-C4' energy: -115.248 flat angles P-C4'-P energy: -52.688 tors. eta vs tors. theta energy: -88.917 Dist. restrs. and SS energy: 91.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1092.541973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.541973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.101520 (E_RNA) where: Base-Base interactions energy: -772.276 where: short stacking energy: -348.566 Base-Backbone interact. energy: -2.027 local terms energy: -453.798609 where: bonds (distance) C4'-P energy: -92.771 bonds (distance) P-C4' energy: -107.133 flat angles C4'-P-C4' energy: -102.342 flat angles P-C4'-P energy: -81.494 tors. eta vs tors. theta energy: -70.059 Dist. restrs. and SS energy: 135.560 (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: 88 Temperature: 0.900000 Total energy: -2037.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.942268 (E_RNA) where: Base-Base interactions energy: -1415.483 where: short stacking energy: -616.302 Base-Backbone interact. energy: 4.134 local terms energy: -708.592720 where: bonds (distance) C4'-P energy: -143.205 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -150.719 flat angles P-C4'-P energy: -103.182 tors. eta vs tors. theta energy: -168.036 Dist. restrs. and SS energy: 82.258 (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: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -1922.542220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.542220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.152228 (E_RNA) where: Base-Base interactions energy: -1339.041 where: short stacking energy: -595.175 Base-Backbone interact. energy: -2.212 local terms energy: -663.898762 where: bonds (distance) C4'-P energy: -128.537 bonds (distance) P-C4' energy: -130.541 flat angles C4'-P-C4' energy: -140.468 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -173.150 Dist. restrs. and SS energy: 82.610 (S_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: 88 Temperature: 1.028571 Total energy: -1812.684944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.684944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.535737 (E_RNA) where: Base-Base interactions energy: -1226.634 where: short stacking energy: -554.799 Base-Backbone interact. energy: -2.540 local terms energy: -674.361492 where: bonds (distance) C4'-P energy: -134.563 bonds (distance) P-C4' energy: -125.950 flat angles C4'-P-C4' energy: -153.026 flat angles P-C4'-P energy: -98.144 tors. eta vs tors. theta energy: -162.679 Dist. restrs. and SS energy: 90.851 (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: 8 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -1556.383685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.383685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.989476 (E_RNA) where: Base-Base interactions energy: -1086.788 where: short stacking energy: -479.937 Base-Backbone interact. energy: -1.961 local terms energy: -554.240417 where: bonds (distance) C4'-P energy: -132.045 bonds (distance) P-C4' energy: -128.397 flat angles C4'-P-C4' energy: -120.297 flat angles P-C4'-P energy: -60.675 tors. eta vs tors. theta energy: -112.827 Dist. restrs. and SS energy: 86.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -1533.283557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.283557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.078308 (E_RNA) where: Base-Base interactions energy: -1059.498 where: short stacking energy: -493.456 Base-Backbone interact. energy: 8.318 local terms energy: -582.898906 where: bonds (distance) C4'-P energy: -107.731 bonds (distance) P-C4' energy: -122.566 flat angles C4'-P-C4' energy: -140.127 flat angles P-C4'-P energy: -79.666 tors. eta vs tors. theta energy: -132.810 Dist. restrs. and SS energy: 100.795 (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: 5 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -1346.456208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.456208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.157078 (E_RNA) where: Base-Base interactions energy: -938.409 where: short stacking energy: -421.114 Base-Backbone interact. energy: -1.563 local terms energy: -507.185067 where: bonds (distance) C4'-P energy: -111.879 bonds (distance) P-C4' energy: -112.435 flat angles C4'-P-C4' energy: -120.524 flat angles P-C4'-P energy: -61.926 tors. eta vs tors. theta energy: -100.421 Dist. restrs. and SS energy: 100.701 (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: 7 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -1254.894741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.894741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.540052 (E_RNA) where: Base-Base interactions energy: -848.901 where: short stacking energy: -404.749 Base-Backbone interact. energy: 0.031 local terms energy: -516.670751 where: bonds (distance) C4'-P energy: -96.986 bonds (distance) P-C4' energy: -121.803 flat angles C4'-P-C4' energy: -122.698 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -103.910 Dist. restrs. and SS energy: 110.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1118.514880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.514880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.722337 (E_RNA) where: Base-Base interactions energy: -777.972 where: short stacking energy: -357.936 Base-Backbone interact. energy: 5.648 local terms energy: -482.398669 where: bonds (distance) C4'-P energy: -111.375 bonds (distance) P-C4' energy: -135.514 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -63.012 tors. eta vs tors. theta energy: -69.837 Dist. restrs. and SS energy: 136.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2049.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.114881 (E_RNA) where: Base-Base interactions energy: -1433.560 where: short stacking energy: -668.463 Base-Backbone interact. energy: -3.841 local terms energy: -695.713187 where: bonds (distance) C4'-P energy: -136.444 bonds (distance) P-C4' energy: -138.994 flat angles C4'-P-C4' energy: -144.222 flat angles P-C4'-P energy: -100.901 tors. eta vs tors. theta energy: -175.152 Dist. restrs. and SS energy: 84.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -1943.732143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.732143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.275271 (E_RNA) where: Base-Base interactions energy: -1345.236 where: short stacking energy: -582.752 Base-Backbone interact. energy: 3.681 local terms energy: -684.720489 where: bonds (distance) C4'-P energy: -143.642 bonds (distance) P-C4' energy: -155.725 flat angles C4'-P-C4' energy: -128.874 flat angles P-C4'-P energy: -94.190 tors. eta vs tors. theta energy: -162.289 Dist. restrs. and SS energy: 82.543 (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: 4 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -1817.706641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.706641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.852944 (E_RNA) where: Base-Base interactions energy: -1296.081 where: short stacking energy: -615.522 Base-Backbone interact. energy: -0.901 local terms energy: -616.871250 where: bonds (distance) C4'-P energy: -128.950 bonds (distance) P-C4' energy: -112.009 flat angles C4'-P-C4' energy: -143.521 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -164.894 Dist. restrs. and SS energy: 96.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -1586.934945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.934945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.066992 (E_RNA) where: Base-Base interactions energy: -1074.940 where: short stacking energy: -466.783 Base-Backbone interact. energy: 5.145 local terms energy: -605.271928 where: bonds (distance) C4'-P energy: -117.628 bonds (distance) P-C4' energy: -123.779 flat angles C4'-P-C4' energy: -135.307 flat angles P-C4'-P energy: -95.852 tors. eta vs tors. theta energy: -132.706 Dist. restrs. and SS energy: 88.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -1533.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.827229 (E_RNA) where: Base-Base interactions energy: -1039.149 where: short stacking energy: -491.566 Base-Backbone interact. energy: -2.922 local terms energy: -594.756407 where: bonds (distance) C4'-P energy: -124.270 bonds (distance) P-C4' energy: -132.242 flat angles C4'-P-C4' energy: -126.386 flat angles P-C4'-P energy: -97.141 tors. eta vs tors. theta energy: -114.718 Dist. restrs. and SS energy: 102.941 (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: 7 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -1426.065689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.965487 (E_RNA) where: Base-Base interactions energy: -972.541 where: short stacking energy: -438.164 Base-Backbone interact. energy: -1.638 local terms energy: -543.786919 where: bonds (distance) C4'-P energy: -127.521 bonds (distance) P-C4' energy: -121.081 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -71.254 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: 91.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -1269.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1269.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.770936 (E_RNA) where: Base-Base interactions energy: -882.598 where: short stacking energy: -358.743 Base-Backbone interact. energy: -3.223 local terms energy: -487.949923 where: bonds (distance) C4'-P energy: -114.559 bonds (distance) P-C4' energy: -116.348 flat angles C4'-P-C4' energy: -121.595 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -85.974 Dist. restrs. and SS energy: 104.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1032.963492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.963492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.744188 (E_RNA) where: Base-Base interactions energy: -714.231 where: short stacking energy: -313.594 Base-Backbone interact. energy: 0.407 local terms energy: -428.919494 where: bonds (distance) C4'-P energy: -100.290 bonds (distance) P-C4' energy: -102.157 flat angles C4'-P-C4' energy: -101.516 flat angles P-C4'-P energy: -50.912 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: 109.781 (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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2032.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.799419 (E_RNA) where: Base-Base interactions energy: -1408.028 where: short stacking energy: -643.953 Base-Backbone interact. energy: 4.060 local terms energy: -711.830940 where: bonds (distance) C4'-P energy: -141.300 bonds (distance) P-C4' energy: -152.158 flat angles C4'-P-C4' energy: -151.778 flat angles P-C4'-P energy: -95.276 tors. eta vs tors. theta energy: -171.318 Dist. restrs. and SS energy: 82.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -1998.569561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.569561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.058671 (E_RNA) where: Base-Base interactions energy: -1398.844 where: short stacking energy: -622.375 Base-Backbone interact. energy: -2.102 local terms energy: -684.112925 where: bonds (distance) C4'-P energy: -131.404 bonds (distance) P-C4' energy: -141.603 flat angles C4'-P-C4' energy: -149.132 flat angles P-C4'-P energy: -100.445 tors. eta vs tors. theta energy: -161.529 Dist. restrs. and SS energy: 86.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -1840.534360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.534360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.513825 (E_RNA) where: Base-Base interactions energy: -1272.931 where: short stacking energy: -588.600 Base-Backbone interact. energy: -0.998 local terms energy: -652.584735 where: bonds (distance) C4'-P energy: -128.130 bonds (distance) P-C4' energy: -137.309 flat angles C4'-P-C4' energy: -141.771 flat angles P-C4'-P energy: -85.999 tors. eta vs tors. theta energy: -159.376 Dist. restrs. and SS energy: 85.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -1625.652788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.652788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.098905 (E_RNA) where: Base-Base interactions energy: -1140.767 where: short stacking energy: -521.192 Base-Backbone interact. energy: 2.330 local terms energy: -577.662550 where: bonds (distance) C4'-P energy: -111.330 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -140.397 flat angles P-C4'-P energy: -68.141 tors. eta vs tors. theta energy: -140.450 Dist. restrs. and SS energy: 90.446 (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: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -1529.819202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.819202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.229754 (E_RNA) where: Base-Base interactions energy: -1034.801 where: short stacking energy: -475.854 Base-Backbone interact. energy: 4.341 local terms energy: -606.769767 where: bonds (distance) C4'-P energy: -122.476 bonds (distance) P-C4' energy: -136.706 flat angles C4'-P-C4' energy: -131.212 flat angles P-C4'-P energy: -89.011 tors. eta vs tors. theta energy: -127.365 Dist. restrs. and SS energy: 107.411 (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: 90 Temperature: 1.221429 Total energy: -1395.058523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.058523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.750923 (E_RNA) where: Base-Base interactions energy: -972.721 where: short stacking energy: -430.475 Base-Backbone interact. energy: 0.281 local terms energy: -518.311344 where: bonds (distance) C4'-P energy: -123.407 bonds (distance) P-C4' energy: -122.268 flat angles C4'-P-C4' energy: -118.016 flat angles P-C4'-P energy: -69.442 tors. eta vs tors. theta energy: -85.180 Dist. restrs. and SS energy: 95.692 (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: 5 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -1225.302911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.302911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.211581 (E_RNA) where: Base-Base interactions energy: -854.102 where: short stacking energy: -394.739 Base-Backbone interact. energy: 0.267 local terms energy: -474.376964 where: bonds (distance) C4'-P energy: -111.720 bonds (distance) P-C4' energy: -114.110 flat angles C4'-P-C4' energy: -98.974 flat angles P-C4'-P energy: -73.582 tors. eta vs tors. theta energy: -75.992 Dist. restrs. and SS energy: 102.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1087.020682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.020682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.063528 (E_RNA) where: Base-Base interactions energy: -782.696 where: short stacking energy: -340.270 Base-Backbone interact. energy: -0.176 local terms energy: -398.191692 where: bonds (distance) C4'-P energy: -101.882 bonds (distance) P-C4' energy: -82.860 flat angles C4'-P-C4' energy: -99.166 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 94.043 (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: 91 Temperature: 0.900000 Total energy: -2004.290396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.290396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.063871 (E_RNA) where: Base-Base interactions energy: -1397.932 where: short stacking energy: -639.308 Base-Backbone interact. energy: -1.419 local terms energy: -687.713659 where: bonds (distance) C4'-P energy: -133.737 bonds (distance) P-C4' energy: -148.584 flat angles C4'-P-C4' energy: -149.349 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -165.461 Dist. restrs. and SS energy: 82.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -1881.631654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.631654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.388493 (E_RNA) where: Base-Base interactions energy: -1313.504 where: short stacking energy: -591.289 Base-Backbone interact. energy: -1.481 local terms energy: -661.403835 where: bonds (distance) C4'-P energy: -125.130 bonds (distance) P-C4' energy: -145.081 flat angles C4'-P-C4' energy: -139.563 flat angles P-C4'-P energy: -91.163 tors. eta vs tors. theta energy: -160.466 Dist. restrs. and SS energy: 94.757 (S_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: 1.028571 Total energy: -1837.590580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.590580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.360709 (E_RNA) where: Base-Base interactions energy: -1279.927 where: short stacking energy: -562.372 Base-Backbone interact. energy: -2.174 local terms energy: -649.259240 where: bonds (distance) C4'-P energy: -123.937 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -142.868 flat angles P-C4'-P energy: -82.939 tors. eta vs tors. theta energy: -160.332 Dist. restrs. and SS energy: 93.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -1626.861754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.861754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.682503 (E_RNA) where: Base-Base interactions energy: -1134.230 where: short stacking energy: -501.602 Base-Backbone interact. energy: 1.142 local terms energy: -586.593904 where: bonds (distance) C4'-P energy: -124.184 bonds (distance) P-C4' energy: -118.034 flat angles C4'-P-C4' energy: -143.191 flat angles P-C4'-P energy: -83.766 tors. eta vs tors. theta energy: -117.420 Dist. restrs. and SS energy: 92.821 (S_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: 91 Temperature: 1.157143 Total energy: -1592.700712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.700712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.034423 (E_RNA) where: Base-Base interactions energy: -1093.105 where: short stacking energy: -502.856 Base-Backbone interact. energy: 1.224 local terms energy: -600.153060 where: bonds (distance) C4'-P energy: -119.300 bonds (distance) P-C4' energy: -122.625 flat angles C4'-P-C4' energy: -145.190 flat angles P-C4'-P energy: -78.796 tors. eta vs tors. theta energy: -134.242 Dist. restrs. and SS energy: 99.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -1356.653793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.653793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.689414 (E_RNA) where: Base-Base interactions energy: -941.073 where: short stacking energy: -414.897 Base-Backbone interact. energy: 1.956 local terms energy: -518.572566 where: bonds (distance) C4'-P energy: -112.071 bonds (distance) P-C4' energy: -130.705 flat angles C4'-P-C4' energy: -126.545 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -91.216 Dist. restrs. and SS energy: 101.036 (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: 91 Temperature: 1.285714 Total energy: -1323.264199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.264199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.058769 (E_RNA) where: Base-Base interactions energy: -919.154 where: short stacking energy: -423.764 Base-Backbone interact. energy: -2.378 local terms energy: -497.527203 where: bonds (distance) C4'-P energy: -101.292 bonds (distance) P-C4' energy: -109.129 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -101.901 Dist. restrs. and SS energy: 95.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1092.220866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.220866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.132563 (E_RNA) where: Base-Base interactions energy: -780.541 where: short stacking energy: -348.525 Base-Backbone interact. energy: -1.541 local terms energy: -438.049663 where: bonds (distance) C4'-P energy: -97.481 bonds (distance) P-C4' energy: -119.306 flat angles C4'-P-C4' energy: -98.857 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -72.104 Dist. restrs. and SS energy: 127.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2028.580025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.580025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.015513 (E_RNA) where: Base-Base interactions energy: -1394.560 where: short stacking energy: -633.503 Base-Backbone interact. energy: -3.269 local terms energy: -710.186839 where: bonds (distance) C4'-P energy: -144.025 bonds (distance) P-C4' energy: -153.427 flat angles C4'-P-C4' energy: -147.651 flat angles P-C4'-P energy: -98.317 tors. eta vs tors. theta energy: -166.767 Dist. restrs. and SS energy: 79.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -1901.260857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.013128 (E_RNA) where: Base-Base interactions energy: -1318.713 where: short stacking energy: -588.719 Base-Backbone interact. energy: -2.897 local terms energy: -665.403269 where: bonds (distance) C4'-P energy: -135.233 bonds (distance) P-C4' energy: -134.876 flat angles C4'-P-C4' energy: -151.763 flat angles P-C4'-P energy: -76.496 tors. eta vs tors. theta energy: -167.035 Dist. restrs. and SS energy: 85.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -1832.495221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.495221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.029294 (E_RNA) where: Base-Base interactions energy: -1262.045 where: short stacking energy: -565.311 Base-Backbone interact. energy: -1.259 local terms energy: -644.725002 where: bonds (distance) C4'-P energy: -117.576 bonds (distance) P-C4' energy: -128.701 flat angles C4'-P-C4' energy: -150.434 flat angles P-C4'-P energy: -90.783 tors. eta vs tors. theta energy: -157.230 Dist. restrs. and SS energy: 75.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -1580.892770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.892770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.497443 (E_RNA) where: Base-Base interactions energy: -1098.454 where: short stacking energy: -528.932 Base-Backbone interact. energy: -2.784 local terms energy: -571.260205 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -125.384 flat angles C4'-P-C4' energy: -144.364 flat angles P-C4'-P energy: -68.511 tors. eta vs tors. theta energy: -117.509 Dist. restrs. and SS energy: 91.605 (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: 2 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -1609.375143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.375143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.324278 (E_RNA) where: Base-Base interactions energy: -1139.080 where: short stacking energy: -525.649 Base-Backbone interact. energy: 2.241 local terms energy: -573.485516 where: bonds (distance) C4'-P energy: -123.936 bonds (distance) P-C4' energy: -114.911 flat angles C4'-P-C4' energy: -140.301 flat angles P-C4'-P energy: -60.154 tors. eta vs tors. theta energy: -134.184 Dist. restrs. and SS energy: 100.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -1328.568395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.568395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.610553 (E_RNA) where: Base-Base interactions energy: -942.708 where: short stacking energy: -415.395 Base-Backbone interact. energy: 3.315 local terms energy: -493.217695 where: bonds (distance) C4'-P energy: -133.300 bonds (distance) P-C4' energy: -109.312 flat angles C4'-P-C4' energy: -79.741 flat angles P-C4'-P energy: -70.596 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: 104.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -1364.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.885563 (E_RNA) where: Base-Base interactions energy: -931.094 where: short stacking energy: -414.488 Base-Backbone interact. energy: -1.917 local terms energy: -523.874193 where: bonds (distance) C4'-P energy: -127.045 bonds (distance) P-C4' energy: -120.068 flat angles C4'-P-C4' energy: -110.531 flat angles P-C4'-P energy: -61.913 tors. eta vs tors. theta energy: -104.318 Dist. restrs. and SS energy: 92.743 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1047.980000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.980000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.751108 (E_RNA) where: Base-Base interactions energy: -717.316 where: short stacking energy: -315.689 Base-Backbone interact. energy: -2.511 local terms energy: -462.923713 where: bonds (distance) C4'-P energy: -96.399 bonds (distance) P-C4' energy: -114.664 flat angles C4'-P-C4' energy: -111.993 flat angles P-C4'-P energy: -64.646 tors. eta vs tors. theta energy: -75.221 Dist. restrs. and SS energy: 134.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2012.866861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.866861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.733123 (E_RNA) where: Base-Base interactions energy: -1428.083 where: short stacking energy: -654.907 Base-Backbone interact. energy: -1.805 local terms energy: -658.844679 where: bonds (distance) C4'-P energy: -125.349 bonds (distance) P-C4' energy: -151.513 flat angles C4'-P-C4' energy: -134.429 flat angles P-C4'-P energy: -89.152 tors. eta vs tors. theta energy: -158.402 Dist. restrs. and SS energy: 75.866 (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: 4 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -1894.940271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.940271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.088192 (E_RNA) where: Base-Base interactions energy: -1309.915 where: short stacking energy: -622.110 Base-Backbone interact. energy: -3.557 local terms energy: -668.616696 where: bonds (distance) C4'-P energy: -140.033 bonds (distance) P-C4' energy: -140.252 flat angles C4'-P-C4' energy: -144.345 flat angles P-C4'-P energy: -72.954 tors. eta vs tors. theta energy: -171.032 Dist. restrs. and SS energy: 87.148 (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: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -1831.180867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.180867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.450913 (E_RNA) where: Base-Base interactions energy: -1303.062 where: short stacking energy: -592.242 Base-Backbone interact. energy: -0.704 local terms energy: -614.685213 where: bonds (distance) C4'-P energy: -129.055 bonds (distance) P-C4' energy: -135.990 flat angles C4'-P-C4' energy: -127.203 flat angles P-C4'-P energy: -76.788 tors. eta vs tors. theta energy: -145.649 Dist. restrs. and SS energy: 87.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -1637.589667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.589667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.368669 (E_RNA) where: Base-Base interactions energy: -1117.182 where: short stacking energy: -494.352 Base-Backbone interact. energy: -5.176 local terms energy: -607.010695 where: bonds (distance) C4'-P energy: -120.274 bonds (distance) P-C4' energy: -128.571 flat angles C4'-P-C4' energy: -146.896 flat angles P-C4'-P energy: -70.427 tors. eta vs tors. theta energy: -140.842 Dist. restrs. and SS energy: 91.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -1527.300219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.300219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.925368 (E_RNA) where: Base-Base interactions energy: -1041.792 where: short stacking energy: -468.027 Base-Backbone interact. energy: 1.102 local terms energy: -566.234758 where: bonds (distance) C4'-P energy: -129.220 bonds (distance) P-C4' energy: -119.513 flat angles C4'-P-C4' energy: -126.079 flat angles P-C4'-P energy: -74.910 tors. eta vs tors. theta energy: -116.512 Dist. restrs. and SS energy: 79.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -1453.569087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.569087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.821244 (E_RNA) where: Base-Base interactions energy: -1007.768 where: short stacking energy: -465.112 Base-Backbone interact. energy: -1.027 local terms energy: -539.025643 where: bonds (distance) C4'-P energy: -113.389 bonds (distance) P-C4' energy: -132.666 flat angles C4'-P-C4' energy: -114.192 flat angles P-C4'-P energy: -61.939 tors. eta vs tors. theta energy: -116.839 Dist. restrs. and SS energy: 94.252 (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: 7 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -1363.519494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.519494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.118676 (E_RNA) where: Base-Base interactions energy: -924.372 where: short stacking energy: -414.086 Base-Backbone interact. energy: -4.058 local terms energy: -524.688614 where: bonds (distance) C4'-P energy: -104.468 bonds (distance) P-C4' energy: -114.601 flat angles C4'-P-C4' energy: -120.458 flat angles P-C4'-P energy: -71.491 tors. eta vs tors. theta energy: -113.669 Dist. restrs. and SS energy: 89.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1105.495967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.495967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.331089 (E_RNA) where: Base-Base interactions energy: -794.921 where: short stacking energy: -352.753 Base-Backbone interact. energy: -3.766 local terms energy: -422.644026 where: bonds (distance) C4'-P energy: -84.022 bonds (distance) P-C4' energy: -93.720 flat angles C4'-P-C4' energy: -112.629 flat angles P-C4'-P energy: -55.831 tors. eta vs tors. theta energy: -76.441 Dist. restrs. and SS energy: 115.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2021.889342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.889342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.344598 (E_RNA) where: Base-Base interactions energy: -1388.254 where: short stacking energy: -624.257 Base-Backbone interact. energy: -3.759 local terms energy: -706.331636 where: bonds (distance) C4'-P energy: -139.620 bonds (distance) P-C4' energy: -159.545 flat angles C4'-P-C4' energy: -148.359 flat angles P-C4'-P energy: -90.695 tors. eta vs tors. theta energy: -168.113 Dist. restrs. and SS energy: 76.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -1922.160531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.160531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.965446 (E_RNA) where: Base-Base interactions energy: -1319.800 where: short stacking energy: -621.901 Base-Backbone interact. energy: 0.867 local terms energy: -698.031728 where: bonds (distance) C4'-P energy: -139.552 bonds (distance) P-C4' energy: -142.497 flat angles C4'-P-C4' energy: -143.660 flat angles P-C4'-P energy: -95.765 tors. eta vs tors. theta energy: -176.558 Dist. restrs. and SS energy: 94.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -1812.470763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.470763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.715291 (E_RNA) where: Base-Base interactions energy: -1248.569 where: short stacking energy: -534.583 Base-Backbone interact. energy: -0.104 local terms energy: -649.042418 where: bonds (distance) C4'-P energy: -132.532 bonds (distance) P-C4' energy: -139.153 flat angles C4'-P-C4' energy: -145.615 flat angles P-C4'-P energy: -81.624 tors. eta vs tors. theta energy: -150.119 Dist. restrs. and SS energy: 85.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -1629.145432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.145432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.407414 (E_RNA) where: Base-Base interactions energy: -1116.763 where: short stacking energy: -500.822 Base-Backbone interact. energy: 2.585 local terms energy: -608.229526 where: bonds (distance) C4'-P energy: -129.341 bonds (distance) P-C4' energy: -127.853 flat angles C4'-P-C4' energy: -145.541 flat angles P-C4'-P energy: -84.010 tors. eta vs tors. theta energy: -121.484 Dist. restrs. and SS energy: 93.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -1511.611048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.611048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.772791 (E_RNA) where: Base-Base interactions energy: -1030.905 where: short stacking energy: -466.107 Base-Backbone interact. energy: -2.063 local terms energy: -568.805129 where: bonds (distance) C4'-P energy: -104.043 bonds (distance) P-C4' energy: -127.372 flat angles C4'-P-C4' energy: -132.739 flat angles P-C4'-P energy: -83.110 tors. eta vs tors. theta energy: -121.541 Dist. restrs. and SS energy: 90.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -1427.947935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.947935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.199639 (E_RNA) where: Base-Base interactions energy: -943.632 where: short stacking energy: -424.925 Base-Backbone interact. energy: -2.655 local terms energy: -553.912895 where: bonds (distance) C4'-P energy: -132.342 bonds (distance) P-C4' energy: -124.866 flat angles C4'-P-C4' energy: -122.299 flat angles P-C4'-P energy: -56.020 tors. eta vs tors. theta energy: -118.386 Dist. restrs. and SS energy: 72.252 (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: 7 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -1384.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.498097 (E_RNA) where: Base-Base interactions energy: -973.220 where: short stacking energy: -411.438 Base-Backbone interact. energy: -1.726 local terms energy: -503.551857 where: bonds (distance) C4'-P energy: -85.400 bonds (distance) P-C4' energy: -97.326 flat angles C4'-P-C4' energy: -122.248 flat angles P-C4'-P energy: -66.764 tors. eta vs tors. theta energy: -131.813 Dist. restrs. and SS energy: 93.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1098.590976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.590976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.454133 (E_RNA) where: Base-Base interactions energy: -762.814 where: short stacking energy: -338.074 Base-Backbone interact. energy: 0.431 local terms energy: -453.071639 where: bonds (distance) C4'-P energy: -90.311 bonds (distance) P-C4' energy: -124.445 flat angles C4'-P-C4' energy: -108.382 flat angles P-C4'-P energy: -59.847 tors. eta vs tors. theta energy: -70.086 Dist. restrs. and SS energy: 116.863 (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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2004.675313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.675313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.188100 (E_RNA) where: Base-Base interactions energy: -1393.238 where: short stacking energy: -627.924 Base-Backbone interact. energy: -2.577 local terms energy: -684.373626 where: bonds (distance) C4'-P energy: -137.828 bonds (distance) P-C4' energy: -141.828 flat angles C4'-P-C4' energy: -155.655 flat angles P-C4'-P energy: -88.082 tors. eta vs tors. theta energy: -160.981 Dist. restrs. and SS energy: 75.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -1924.427758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.427758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.757383 (E_RNA) where: Base-Base interactions energy: -1323.073 where: short stacking energy: -631.036 Base-Backbone interact. energy: -2.629 local terms energy: -691.055406 where: bonds (distance) C4'-P energy: -134.937 bonds (distance) P-C4' energy: -131.477 flat angles C4'-P-C4' energy: -151.396 flat angles P-C4'-P energy: -94.979 tors. eta vs tors. theta energy: -178.266 Dist. restrs. and SS energy: 92.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -1841.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.522584 (E_RNA) where: Base-Base interactions energy: -1292.356 where: short stacking energy: -576.254 Base-Backbone interact. energy: -1.458 local terms energy: -631.708593 where: bonds (distance) C4'-P energy: -121.377 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -140.535 flat angles P-C4'-P energy: -87.621 tors. eta vs tors. theta energy: -163.665 Dist. restrs. and SS energy: 84.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -1672.663269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.663269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.190662 (E_RNA) where: Base-Base interactions energy: -1182.046 where: short stacking energy: -535.283 Base-Backbone interact. energy: -2.628 local terms energy: -589.516660 where: bonds (distance) C4'-P energy: -124.540 bonds (distance) P-C4' energy: -122.454 flat angles C4'-P-C4' energy: -129.282 flat angles P-C4'-P energy: -82.372 tors. eta vs tors. theta energy: -130.869 Dist. restrs. and SS energy: 101.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -1562.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.068478 (E_RNA) where: Base-Base interactions energy: -1085.980 where: short stacking energy: -495.091 Base-Backbone interact. energy: 0.194 local terms energy: -567.282601 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -137.979 flat angles P-C4'-P energy: -62.763 tors. eta vs tors. theta energy: -129.797 Dist. restrs. and SS energy: 90.092 (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: 7 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -1510.422950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.422950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.803772 (E_RNA) where: Base-Base interactions energy: -1006.188 where: short stacking energy: -449.679 Base-Backbone interact. energy: -2.027 local terms energy: -580.589091 where: bonds (distance) C4'-P energy: -133.246 bonds (distance) P-C4' energy: -110.127 flat angles C4'-P-C4' energy: -137.014 flat angles P-C4'-P energy: -85.797 tors. eta vs tors. theta energy: -114.406 Dist. restrs. and SS energy: 78.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -1320.132379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.132379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.070551 (E_RNA) where: Base-Base interactions energy: -892.579 where: short stacking energy: -420.616 Base-Backbone interact. energy: -2.928 local terms energy: -509.563086 where: bonds (distance) C4'-P energy: -119.232 bonds (distance) P-C4' energy: -132.405 flat angles C4'-P-C4' energy: -95.100 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: 84.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1143.527009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.527009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.307757 (E_RNA) where: Base-Base interactions energy: -787.160 where: short stacking energy: -343.017 Base-Backbone interact. energy: 2.502 local terms energy: -458.650373 where: bonds (distance) C4'-P energy: -88.862 bonds (distance) P-C4' energy: -115.024 flat angles C4'-P-C4' energy: -121.504 flat angles P-C4'-P energy: -51.463 tors. eta vs tors. theta energy: -81.798 Dist. restrs. and SS energy: 99.781 (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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1979.638433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.638433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.405058 (E_RNA) where: Base-Base interactions energy: -1366.982 where: short stacking energy: -612.215 Base-Backbone interact. energy: -2.477 local terms energy: -691.946274 where: bonds (distance) C4'-P energy: -137.719 bonds (distance) P-C4' energy: -149.696 flat angles C4'-P-C4' energy: -153.097 flat angles P-C4'-P energy: -95.611 tors. eta vs tors. theta energy: -155.823 Dist. restrs. and SS energy: 81.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -1926.534112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.534112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.134067 (E_RNA) where: Base-Base interactions energy: -1319.957 where: short stacking energy: -593.534 Base-Backbone interact. energy: 2.020 local terms energy: -701.197023 where: bonds (distance) C4'-P energy: -130.813 bonds (distance) P-C4' energy: -136.957 flat angles C4'-P-C4' energy: -147.062 flat angles P-C4'-P energy: -111.880 tors. eta vs tors. theta energy: -174.485 Dist. restrs. and SS energy: 92.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -1828.605269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.605269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.085729 (E_RNA) where: Base-Base interactions energy: -1276.012 where: short stacking energy: -579.327 Base-Backbone interact. energy: -4.689 local terms energy: -637.384540 where: bonds (distance) C4'-P energy: -127.859 bonds (distance) P-C4' energy: -139.561 flat angles C4'-P-C4' energy: -141.398 flat angles P-C4'-P energy: -78.647 tors. eta vs tors. theta energy: -149.919 Dist. restrs. and SS energy: 89.480 (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: 2 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -1654.442216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.442216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.427762 (E_RNA) where: Base-Base interactions energy: -1140.713 where: short stacking energy: -503.001 Base-Backbone interact. energy: -1.284 local terms energy: -613.431166 where: bonds (distance) C4'-P energy: -131.993 bonds (distance) P-C4' energy: -122.471 flat angles C4'-P-C4' energy: -134.255 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -138.717 Dist. restrs. and SS energy: 100.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -1493.423029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.423029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.522706 (E_RNA) where: Base-Base interactions energy: -1012.068 where: short stacking energy: -429.062 Base-Backbone interact. energy: -0.864 local terms energy: -568.590454 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -110.285 flat angles P-C4'-P energy: -76.892 tors. eta vs tors. theta energy: -126.598 Dist. restrs. and SS energy: 88.100 (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: 8 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -1461.257131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.257131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.104717 (E_RNA) where: Base-Base interactions energy: -1042.495 where: short stacking energy: -454.283 Base-Backbone interact. energy: 1.602 local terms energy: -507.211793 where: bonds (distance) C4'-P energy: -99.802 bonds (distance) P-C4' energy: -115.206 flat angles C4'-P-C4' energy: -126.704 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -104.317 Dist. restrs. and SS energy: 86.848 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1279.078391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.078391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.293257 (E_RNA) where: Base-Base interactions energy: -893.865 where: short stacking energy: -415.062 Base-Backbone interact. energy: -2.015 local terms energy: -481.413256 where: bonds (distance) C4'-P energy: -91.898 bonds (distance) P-C4' energy: -107.327 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -70.133 tors. eta vs tors. theta energy: -87.502 Dist. restrs. and SS energy: 98.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1168.843066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.843066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.657469 (E_RNA) where: Base-Base interactions energy: -800.482 where: short stacking energy: -347.036 Base-Backbone interact. energy: 6.194 local terms energy: -491.370044 where: bonds (distance) C4'-P energy: -110.339 bonds (distance) P-C4' energy: -103.187 flat angles C4'-P-C4' energy: -115.574 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -91.122 Dist. restrs. and SS energy: 116.814 (S_DIST_RNA) chem. 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: -1993.395388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.395388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.461633 (E_RNA) where: Base-Base interactions energy: -1404.466 where: short stacking energy: -604.396 Base-Backbone interact. energy: 6.374 local terms energy: -674.369075 where: bonds (distance) C4'-P energy: -146.064 bonds (distance) P-C4' energy: -136.485 flat angles C4'-P-C4' energy: -148.857 flat angles P-C4'-P energy: -84.148 tors. eta vs tors. theta energy: -158.815 Dist. restrs. and SS energy: 79.066 (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: 4 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -1874.921248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.921248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.627043 (E_RNA) where: Base-Base interactions energy: -1280.514 where: short stacking energy: -605.560 Base-Backbone interact. energy: -3.271 local terms energy: -672.841964 where: bonds (distance) C4'-P energy: -128.712 bonds (distance) P-C4' energy: -133.744 flat angles C4'-P-C4' energy: -144.134 flat angles P-C4'-P energy: -98.478 tors. eta vs tors. theta energy: -167.773 Dist. restrs. and SS energy: 81.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -1822.246875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.246875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.240751 (E_RNA) where: Base-Base interactions energy: -1245.742 where: short stacking energy: -581.142 Base-Backbone interact. energy: -3.436 local terms energy: -666.062667 where: bonds (distance) C4'-P energy: -123.796 bonds (distance) P-C4' energy: -137.936 flat angles C4'-P-C4' energy: -160.812 flat angles P-C4'-P energy: -81.375 tors. eta vs tors. theta energy: -162.143 Dist. restrs. and SS energy: 92.994 (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: 2 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -1683.863307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.863307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.998576 (E_RNA) where: Base-Base interactions energy: -1171.440 where: short stacking energy: -501.888 Base-Backbone interact. energy: -1.712 local terms energy: -603.846552 where: bonds (distance) C4'-P energy: -117.528 bonds (distance) P-C4' energy: -124.062 flat angles C4'-P-C4' energy: -137.127 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -139.136 Dist. restrs. and SS energy: 93.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -1590.467257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.467257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.658865 (E_RNA) where: Base-Base interactions energy: -1065.638 where: short stacking energy: -487.149 Base-Backbone interact. energy: -1.069 local terms energy: -604.951034 where: bonds (distance) C4'-P energy: -122.386 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -135.626 flat angles P-C4'-P energy: -66.739 tors. eta vs tors. theta energy: -139.490 Dist. restrs. and SS energy: 81.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -1423.508225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.508225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.041829 (E_RNA) where: Base-Base interactions energy: -1011.881 where: short stacking energy: -471.703 Base-Backbone interact. energy: -0.076 local terms energy: -505.084696 where: bonds (distance) C4'-P energy: -116.726 bonds (distance) P-C4' energy: -104.555 flat angles C4'-P-C4' energy: -110.825 flat angles P-C4'-P energy: -62.729 tors. eta vs tors. theta energy: -110.249 Dist. restrs. and SS energy: 93.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -1310.809664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.809664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.407252 (E_RNA) where: Base-Base interactions energy: -926.864 where: short stacking energy: -428.610 Base-Backbone interact. energy: -2.192 local terms energy: -486.351838 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -97.788 flat angles C4'-P-C4' energy: -104.346 flat angles P-C4'-P energy: -65.341 tors. eta vs tors. theta energy: -108.458 Dist. restrs. and SS energy: 104.598 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1142.979002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.979002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.605742 (E_RNA) where: Base-Base interactions energy: -809.147 where: short stacking energy: -361.049 Base-Backbone interact. energy: -4.626 local terms energy: -437.832765 where: bonds (distance) C4'-P energy: -101.161 bonds (distance) P-C4' energy: -97.904 flat angles C4'-P-C4' energy: -104.103 flat angles P-C4'-P energy: -51.581 tors. eta vs tors. theta energy: -83.084 Dist. restrs. and SS energy: 108.627 (S_DIST_RNA) chem. 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: -2001.463911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.463911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.713413 (E_RNA) where: Base-Base interactions energy: -1395.741 where: short stacking energy: -630.442 Base-Backbone interact. energy: -5.227 local terms energy: -672.744928 where: bonds (distance) C4'-P energy: -123.438 bonds (distance) P-C4' energy: -144.643 flat angles C4'-P-C4' energy: -147.221 flat angles P-C4'-P energy: -90.651 tors. eta vs tors. theta energy: -166.792 Dist. restrs. and SS energy: 72.250 (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: 4 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -1911.601513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.601513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.340675 (E_RNA) where: Base-Base interactions energy: -1302.099 where: short stacking energy: -608.197 Base-Backbone interact. energy: -1.338 local terms energy: -695.902919 where: bonds (distance) C4'-P energy: -122.411 bonds (distance) P-C4' energy: -149.349 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -95.750 tors. eta vs tors. theta energy: -179.754 Dist. restrs. and SS energy: 87.739 (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: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -1854.015547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.015547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.787748 (E_RNA) where: Base-Base interactions energy: -1292.480 where: short stacking energy: -590.137 Base-Backbone interact. energy: -3.213 local terms energy: -636.095362 where: bonds (distance) C4'-P energy: -141.092 bonds (distance) P-C4' energy: -143.810 flat angles C4'-P-C4' energy: -124.317 flat angles P-C4'-P energy: -79.109 tors. eta vs tors. theta energy: -147.768 Dist. restrs. and SS energy: 77.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -1646.014691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.014691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.532729 (E_RNA) where: Base-Base interactions energy: -1138.374 where: short stacking energy: -512.834 Base-Backbone interact. energy: -1.929 local terms energy: -598.230306 where: bonds (distance) C4'-P energy: -115.104 bonds (distance) P-C4' energy: -128.282 flat angles C4'-P-C4' energy: -130.589 flat angles P-C4'-P energy: -84.906 tors. eta vs tors. theta energy: -139.349 Dist. restrs. and SS energy: 92.518 (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: 7 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -1606.329165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.329165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.803210 (E_RNA) where: Base-Base interactions energy: -1115.055 where: short stacking energy: -530.035 Base-Backbone interact. energy: -0.555 local terms energy: -570.193397 where: bonds (distance) C4'-P energy: -115.629 bonds (distance) P-C4' energy: -104.374 flat angles C4'-P-C4' energy: -138.035 flat angles P-C4'-P energy: -62.378 tors. eta vs tors. theta energy: -149.777 Dist. restrs. and SS energy: 79.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -1386.084638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.084638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.437384 (E_RNA) where: Base-Base interactions energy: -917.167 where: short stacking energy: -426.390 Base-Backbone interact. energy: -2.922 local terms energy: -565.349250 where: bonds (distance) C4'-P energy: -122.415 bonds (distance) P-C4' energy: -133.240 flat angles C4'-P-C4' energy: -124.629 flat angles P-C4'-P energy: -66.790 tors. eta vs tors. theta energy: -118.275 Dist. restrs. and SS energy: 99.353 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1343.637810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.637810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.310596 (E_RNA) where: Base-Base interactions energy: -917.616 where: short stacking energy: -425.857 Base-Backbone interact. energy: -0.598 local terms energy: -515.097116 where: bonds (distance) C4'-P energy: -105.950 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -107.305 flat angles P-C4'-P energy: -82.803 tors. eta vs tors. theta energy: -98.181 Dist. restrs. and SS energy: 89.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1152.601719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.601719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.898261 (E_RNA) where: Base-Base interactions energy: -803.266 where: short stacking energy: -370.131 Base-Backbone interact. energy: -5.132 local terms energy: -469.500395 where: bonds (distance) C4'-P energy: -101.729 bonds (distance) P-C4' energy: -121.009 flat angles C4'-P-C4' energy: -102.632 flat angles P-C4'-P energy: -43.455 tors. eta vs tors. theta energy: -100.675 Dist. restrs. and SS energy: 125.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1975.502282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.502282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.506928 (E_RNA) where: Base-Base interactions energy: -1360.547 where: short stacking energy: -595.662 Base-Backbone interact. energy: -1.934 local terms energy: -691.026059 where: bonds (distance) C4'-P energy: -128.824 bonds (distance) P-C4' energy: -154.066 flat angles C4'-P-C4' energy: -141.380 flat angles P-C4'-P energy: -99.857 tors. eta vs tors. theta energy: -166.899 Dist. restrs. and SS energy: 78.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -1939.198031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.198031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.341544 (E_RNA) where: Base-Base interactions energy: -1324.708 where: short stacking energy: -610.921 Base-Backbone interact. energy: 1.199 local terms energy: -714.832410 where: bonds (distance) C4'-P energy: -137.790 bonds (distance) P-C4' energy: -140.326 flat angles C4'-P-C4' energy: -149.726 flat angles P-C4'-P energy: -104.551 tors. eta vs tors. theta energy: -182.439 Dist. restrs. and SS energy: 99.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -1795.250240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.250240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.965254 (E_RNA) where: Base-Base interactions energy: -1228.920 where: short stacking energy: -550.542 Base-Backbone interact. energy: -3.208 local terms energy: -643.837552 where: bonds (distance) C4'-P energy: -148.734 bonds (distance) P-C4' energy: -146.724 flat angles C4'-P-C4' energy: -133.841 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -141.351 Dist. restrs. and SS energy: 80.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -1726.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.530173 (E_RNA) where: Base-Base interactions energy: -1203.121 where: short stacking energy: -533.364 Base-Backbone interact. energy: -2.390 local terms energy: -606.019651 where: bonds (distance) C4'-P energy: -123.970 bonds (distance) P-C4' energy: -121.243 flat angles C4'-P-C4' energy: -149.512 flat angles P-C4'-P energy: -71.888 tors. eta vs tors. theta energy: -139.406 Dist. restrs. and SS energy: 84.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -1604.795520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.795520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.167463 (E_RNA) where: Base-Base interactions energy: -1088.639 where: short stacking energy: -531.296 Base-Backbone interact. energy: 0.752 local terms energy: -605.280693 where: bonds (distance) C4'-P energy: -122.032 bonds (distance) P-C4' energy: -136.006 flat angles C4'-P-C4' energy: -145.514 flat angles P-C4'-P energy: -63.583 tors. eta vs tors. theta energy: -138.146 Dist. restrs. and SS energy: 88.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -1406.962606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.962606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.501718 (E_RNA) where: Base-Base interactions energy: -967.630 where: short stacking energy: -480.711 Base-Backbone interact. energy: -5.359 local terms energy: -520.512401 where: bonds (distance) C4'-P energy: -110.985 bonds (distance) P-C4' energy: -105.591 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -46.654 tors. eta vs tors. theta energy: -124.420 Dist. restrs. and SS energy: 86.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -1353.785981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.785981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.029331 (E_RNA) where: Base-Base interactions energy: -937.045 where: short stacking energy: -413.095 Base-Backbone interact. energy: 6.660 local terms energy: -509.644671 where: bonds (distance) C4'-P energy: -107.221 bonds (distance) P-C4' energy: -112.766 flat angles C4'-P-C4' energy: -128.041 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -115.019 Dist. restrs. and SS energy: 86.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1142.973558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.973558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.152636 (E_RNA) where: Base-Base interactions energy: -771.530 where: short stacking energy: -344.857 Base-Backbone interact. energy: -2.506 local terms energy: -482.116355 where: bonds (distance) C4'-P energy: -128.061 bonds (distance) P-C4' energy: -99.875 flat angles C4'-P-C4' energy: -112.952 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -89.775 Dist. restrs. and SS energy: 113.179 (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: 100 Temperature: 0.900000 Total energy: -2019.503805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.503805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.549053 (E_RNA) where: Base-Base interactions energy: -1393.814 where: short stacking energy: -618.745 Base-Backbone interact. energy: -2.301 local terms energy: -695.433947 where: bonds (distance) C4'-P energy: -137.872 bonds (distance) P-C4' energy: -139.042 flat angles C4'-P-C4' energy: -145.531 flat angles P-C4'-P energy: -105.318 tors. eta vs tors. theta energy: -167.671 Dist. restrs. and SS energy: 72.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -1909.473925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.473925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.558905 (E_RNA) where: Base-Base interactions energy: -1304.300 where: short stacking energy: -625.026 Base-Backbone interact. energy: 0.945 local terms energy: -704.204036 where: bonds (distance) C4'-P energy: -134.815 bonds (distance) P-C4' energy: -135.403 flat angles C4'-P-C4' energy: -149.225 flat angles P-C4'-P energy: -97.823 tors. eta vs tors. theta energy: -186.938 Dist. restrs. and SS energy: 98.085 (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: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -1750.127071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.127071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.016906 (E_RNA) where: Base-Base interactions energy: -1185.763 where: short stacking energy: -588.389 Base-Backbone interact. energy: 1.072 local terms energy: -654.326388 where: bonds (distance) C4'-P energy: -137.630 bonds (distance) P-C4' energy: -133.569 flat angles C4'-P-C4' energy: -128.870 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -163.288 Dist. restrs. and SS energy: 88.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -1692.889930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.889930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.456456 (E_RNA) where: Base-Base interactions energy: -1165.855 where: short stacking energy: -535.108 Base-Backbone interact. energy: -3.847 local terms energy: -609.753806 where: bonds (distance) C4'-P energy: -125.902 bonds (distance) P-C4' energy: -125.296 flat angles C4'-P-C4' energy: -130.899 flat angles P-C4'-P energy: -82.345 tors. eta vs tors. theta energy: -145.311 Dist. restrs. and SS energy: 86.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -1544.670896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.670896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.266463 (E_RNA) where: Base-Base interactions energy: -1052.269 where: short stacking energy: -485.973 Base-Backbone interact. energy: -3.482 local terms energy: -575.515414 where: bonds (distance) C4'-P energy: -119.657 bonds (distance) P-C4' energy: -130.302 flat angles C4'-P-C4' energy: -133.542 flat angles P-C4'-P energy: -65.374 tors. eta vs tors. theta energy: -126.641 Dist. restrs. and SS energy: 86.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -1358.300821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.300821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.473693 (E_RNA) where: Base-Base interactions energy: -923.616 where: short stacking energy: -418.236 Base-Backbone interact. energy: 2.572 local terms energy: -527.430060 where: bonds (distance) C4'-P energy: -100.127 bonds (distance) P-C4' energy: -129.600 flat angles C4'-P-C4' energy: -108.923 flat angles P-C4'-P energy: -69.358 tors. eta vs tors. theta energy: -119.421 Dist. restrs. and SS energy: 90.173 (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: 5 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -1316.995222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.995222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.740035 (E_RNA) where: Base-Base interactions energy: -923.540 where: short stacking energy: -412.544 Base-Backbone interact. energy: -2.189 local terms energy: -490.011525 where: bonds (distance) C4'-P energy: -112.123 bonds (distance) P-C4' energy: -99.168 flat angles C4'-P-C4' energy: -109.894 flat angles P-C4'-P energy: -54.844 tors. eta vs tors. theta energy: -113.983 Dist. restrs. and SS energy: 98.745 (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: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1161.700411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1266.048289 (E_RNA) where: Base-Base interactions energy: -800.277 where: short stacking energy: -323.818 Base-Backbone interact. energy: -3.063 local terms energy: -462.708512 where: bonds (distance) C4'-P energy: -113.759 bonds (distance) P-C4' energy: -106.120 flat angles C4'-P-C4' energy: -101.289 flat angles P-C4'-P energy: -62.420 tors. eta vs tors. theta energy: -79.121 Dist. restrs. and SS energy: 104.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2015.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.170286 (E_RNA) where: Base-Base interactions energy: -1384.595 where: short stacking energy: -608.157 Base-Backbone interact. energy: -2.309 local terms energy: -709.266023 where: bonds (distance) C4'-P energy: -134.837 bonds (distance) P-C4' energy: -142.220 flat angles C4'-P-C4' energy: -153.669 flat angles P-C4'-P energy: -100.641 tors. eta vs tors. theta energy: -177.899 Dist. restrs. and SS energy: 80.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -1907.317010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.317010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.073388 (E_RNA) where: Base-Base interactions energy: -1307.795 where: short stacking energy: -624.929 Base-Backbone interact. energy: -0.601 local terms energy: -693.676977 where: bonds (distance) C4'-P energy: -144.229 bonds (distance) P-C4' energy: -136.269 flat angles C4'-P-C4' energy: -148.232 flat angles P-C4'-P energy: -89.111 tors. eta vs tors. theta energy: -175.836 Dist. restrs. and SS energy: 94.756 (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: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -1768.601723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.205372 (E_RNA) where: Base-Base interactions energy: -1201.650 where: short stacking energy: -583.935 Base-Backbone interact. energy: -0.448 local terms energy: -645.107872 where: bonds (distance) C4'-P energy: -133.537 bonds (distance) P-C4' energy: -139.215 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -90.258 tors. eta vs tors. theta energy: -162.479 Dist. restrs. and SS energy: 78.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -1663.216937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.216937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.899424 (E_RNA) where: Base-Base interactions energy: -1126.939 where: short stacking energy: -519.067 Base-Backbone interact. energy: -2.889 local terms energy: -615.070901 where: bonds (distance) C4'-P energy: -135.453 bonds (distance) P-C4' energy: -120.249 flat angles C4'-P-C4' energy: -128.248 flat angles P-C4'-P energy: -75.403 tors. eta vs tors. theta energy: -155.717 Dist. restrs. and SS energy: 81.682 (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: 7 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -1663.518260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.465390 (E_RNA) where: Base-Base interactions energy: -1146.192 where: short stacking energy: -510.446 Base-Backbone interact. energy: 3.440 local terms energy: -600.713807 where: bonds (distance) C4'-P energy: -134.742 bonds (distance) P-C4' energy: -131.476 flat angles C4'-P-C4' energy: -121.195 flat angles P-C4'-P energy: -74.185 tors. eta vs tors. theta energy: -139.115 Dist. restrs. and SS energy: 79.947 (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: 101 Temperature: 1.221429 Total energy: -1425.944481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.944481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.307282 (E_RNA) where: Base-Base interactions energy: -1012.599 where: short stacking energy: -442.008 Base-Backbone interact. energy: 4.343 local terms energy: -513.050728 where: bonds (distance) C4'-P energy: -97.766 bonds (distance) P-C4' energy: -118.530 flat angles C4'-P-C4' energy: -115.822 flat angles P-C4'-P energy: -59.288 tors. eta vs tors. theta energy: -121.644 Dist. restrs. and SS energy: 95.363 (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: 8 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -1325.244096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.244096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.480451 (E_RNA) where: Base-Base interactions energy: -898.409 where: short stacking energy: -411.022 Base-Backbone interact. energy: -2.514 local terms energy: -514.557925 where: bonds (distance) C4'-P energy: -110.894 bonds (distance) P-C4' energy: -113.960 flat angles C4'-P-C4' energy: -125.530 flat angles P-C4'-P energy: -58.259 tors. eta vs tors. theta energy: -105.916 Dist. restrs. and SS energy: 90.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1180.272858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.272858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.442016 (E_RNA) where: Base-Base interactions energy: -817.265 where: short stacking energy: -353.040 Base-Backbone interact. energy: 0.923 local terms energy: -466.100415 where: bonds (distance) C4'-P energy: -94.702 bonds (distance) P-C4' energy: -111.633 flat angles C4'-P-C4' energy: -118.096 flat angles P-C4'-P energy: -56.378 tors. eta vs tors. theta energy: -85.291 Dist. restrs. and SS energy: 102.169 (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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1980.097903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.097903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.296639 (E_RNA) where: Base-Base interactions energy: -1343.761 where: short stacking energy: -615.826 Base-Backbone interact. energy: -3.374 local terms energy: -714.162212 where: bonds (distance) C4'-P energy: -146.909 bonds (distance) P-C4' energy: -134.903 flat angles C4'-P-C4' energy: -145.434 flat angles P-C4'-P energy: -111.611 tors. eta vs tors. theta energy: -175.305 Dist. restrs. and SS energy: 81.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -1933.342075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.342075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.455522 (E_RNA) where: Base-Base interactions energy: -1331.334 where: short stacking energy: -643.469 Base-Backbone interact. energy: -0.780 local terms energy: -699.341622 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -152.818 flat angles C4'-P-C4' energy: -146.085 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -176.353 Dist. restrs. and SS energy: 98.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -1820.982991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.982991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.028960 (E_RNA) where: Base-Base interactions energy: -1278.464 where: short stacking energy: -596.494 Base-Backbone interact. energy: -1.306 local terms energy: -615.258277 where: bonds (distance) C4'-P energy: -119.459 bonds (distance) P-C4' energy: -114.850 flat angles C4'-P-C4' energy: -146.189 flat angles P-C4'-P energy: -66.043 tors. eta vs tors. theta energy: -168.717 Dist. restrs. and SS energy: 74.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -1694.547417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.547417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.980351 (E_RNA) where: Base-Base interactions energy: -1159.218 where: short stacking energy: -520.082 Base-Backbone interact. energy: -3.746 local terms energy: -608.016047 where: bonds (distance) C4'-P energy: -122.967 bonds (distance) P-C4' energy: -128.063 flat angles C4'-P-C4' energy: -131.835 flat angles P-C4'-P energy: -88.006 tors. eta vs tors. theta energy: -137.145 Dist. restrs. and SS energy: 76.433 (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: 102 Temperature: 1.157143 Total energy: -1673.454347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.454347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.331478 (E_RNA) where: Base-Base interactions energy: -1159.199 where: short stacking energy: -543.087 Base-Backbone interact. energy: 3.720 local terms energy: -604.852321 where: bonds (distance) C4'-P energy: -124.235 bonds (distance) P-C4' energy: -124.721 flat angles C4'-P-C4' energy: -127.529 flat angles P-C4'-P energy: -84.581 tors. eta vs tors. theta energy: -143.786 Dist. restrs. and SS energy: 86.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -1474.976249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.976249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.596905 (E_RNA) where: Base-Base interactions energy: -1010.333 where: short stacking energy: -440.795 Base-Backbone interact. energy: -2.307 local terms energy: -551.957827 where: bonds (distance) C4'-P energy: -132.366 bonds (distance) P-C4' energy: -118.127 flat angles C4'-P-C4' energy: -114.201 flat angles P-C4'-P energy: -73.212 tors. eta vs tors. theta energy: -114.052 Dist. restrs. and SS energy: 89.621 (S_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: 1.285714 Total energy: -1291.271355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.271355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.266328 (E_RNA) where: Base-Base interactions energy: -900.961 where: short stacking energy: -397.500 Base-Backbone interact. energy: 4.640 local terms energy: -484.945337 where: bonds (distance) C4'-P energy: -91.995 bonds (distance) P-C4' energy: -119.158 flat angles C4'-P-C4' energy: -119.965 flat angles P-C4'-P energy: -63.886 tors. eta vs tors. theta energy: -89.942 Dist. restrs. and SS energy: 89.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1160.635143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.635143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.710491 (E_RNA) where: Base-Base interactions energy: -825.888 where: short stacking energy: -362.945 Base-Backbone interact. energy: -0.576 local terms energy: -456.246096 where: bonds (distance) C4'-P energy: -110.240 bonds (distance) P-C4' energy: -104.711 flat angles C4'-P-C4' energy: -95.868 flat angles P-C4'-P energy: -69.849 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 122.075 (S_DIST_RNA) chem. 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: -2045.529784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.529784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.629412 (E_RNA) where: Base-Base interactions energy: -1391.072 where: short stacking energy: -625.767 Base-Backbone interact. energy: -2.052 local terms energy: -736.505286 where: bonds (distance) C4'-P energy: -138.807 bonds (distance) P-C4' energy: -168.369 flat angles C4'-P-C4' energy: -152.750 flat angles P-C4'-P energy: -103.204 tors. eta vs tors. theta energy: -173.376 Dist. restrs. and SS energy: 84.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -1952.822539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.822539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.148300 (E_RNA) where: Base-Base interactions energy: -1332.666 where: short stacking energy: -634.071 Base-Backbone interact. energy: -0.946 local terms energy: -710.536118 where: bonds (distance) C4'-P energy: -144.545 bonds (distance) P-C4' energy: -139.878 flat angles C4'-P-C4' energy: -141.934 flat angles P-C4'-P energy: -105.226 tors. eta vs tors. theta energy: -178.953 Dist. restrs. and SS energy: 91.326 (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: 1 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -1754.669383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.669383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.305338 (E_RNA) where: Base-Base interactions energy: -1198.783 where: short stacking energy: -566.719 Base-Backbone interact. energy: 1.519 local terms energy: -644.041015 where: bonds (distance) C4'-P energy: -133.346 bonds (distance) P-C4' energy: -135.063 flat angles C4'-P-C4' energy: -150.405 flat angles P-C4'-P energy: -78.613 tors. eta vs tors. theta energy: -146.615 Dist. restrs. and SS energy: 86.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -1678.559319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.559319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.751947 (E_RNA) where: Base-Base interactions energy: -1164.883 where: short stacking energy: -505.844 Base-Backbone interact. energy: -2.157 local terms energy: -593.711633 where: bonds (distance) C4'-P energy: -125.451 bonds (distance) P-C4' energy: -136.810 flat angles C4'-P-C4' energy: -131.798 flat angles P-C4'-P energy: -69.846 tors. eta vs tors. theta energy: -129.807 Dist. restrs. and SS energy: 82.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -1659.615982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.615982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.064824 (E_RNA) where: Base-Base interactions energy: -1140.106 where: short stacking energy: -534.274 Base-Backbone interact. energy: -2.746 local terms energy: -600.212725 where: bonds (distance) C4'-P energy: -126.439 bonds (distance) P-C4' energy: -111.228 flat angles C4'-P-C4' energy: -130.957 flat angles P-C4'-P energy: -91.029 tors. eta vs tors. theta energy: -140.559 Dist. restrs. and SS energy: 83.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -1478.172382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.172382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.726854 (E_RNA) where: Base-Base interactions energy: -1012.265 where: short stacking energy: -443.666 Base-Backbone interact. energy: -4.285 local terms energy: -555.177469 where: bonds (distance) C4'-P energy: -115.335 bonds (distance) P-C4' energy: -122.076 flat angles C4'-P-C4' energy: -118.043 flat angles P-C4'-P energy: -75.679 tors. eta vs tors. theta energy: -124.044 Dist. restrs. and SS energy: 93.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -1298.672441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.672441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.449273 (E_RNA) where: Base-Base interactions energy: -887.431 where: short stacking energy: -395.694 Base-Backbone interact. energy: 0.316 local terms energy: -500.334239 where: bonds (distance) C4'-P energy: -108.299 bonds (distance) P-C4' energy: -125.170 flat angles C4'-P-C4' energy: -113.471 flat angles P-C4'-P energy: -57.069 tors. eta vs tors. theta energy: -96.325 Dist. restrs. and SS energy: 88.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1157.740814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1157.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.796713 (E_RNA) where: Base-Base interactions energy: -809.187 where: short stacking energy: -339.764 Base-Backbone interact. energy: -1.982 local terms energy: -470.628025 where: bonds (distance) C4'-P energy: -111.316 bonds (distance) P-C4' energy: -137.168 flat angles C4'-P-C4' energy: -96.950 flat angles P-C4'-P energy: -51.433 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: 124.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2010.143388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.143388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.738691 (E_RNA) where: Base-Base interactions energy: -1376.406 where: short stacking energy: -642.890 Base-Backbone interact. energy: -2.135 local terms energy: -711.197611 where: bonds (distance) C4'-P energy: -144.000 bonds (distance) P-C4' energy: -139.647 flat angles C4'-P-C4' energy: -150.616 flat angles P-C4'-P energy: -103.923 tors. eta vs tors. theta energy: -173.012 Dist. restrs. and SS energy: 79.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -1903.197327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.197327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.046803 (E_RNA) where: Base-Base interactions energy: -1319.255 where: short stacking energy: -634.155 Base-Backbone interact. energy: -2.956 local terms energy: -681.835379 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -121.489 flat angles C4'-P-C4' energy: -154.115 flat angles P-C4'-P energy: -96.958 tors. eta vs tors. theta energy: -174.189 Dist. restrs. and SS energy: 100.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -1809.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.400622 (E_RNA) where: Base-Base interactions energy: -1239.170 where: short stacking energy: -588.341 Base-Backbone interact. energy: 0.688 local terms energy: -656.918518 where: bonds (distance) C4'-P energy: -144.343 bonds (distance) P-C4' energy: -129.024 flat angles C4'-P-C4' energy: -142.877 flat angles P-C4'-P energy: -78.328 tors. eta vs tors. theta energy: -162.347 Dist. restrs. and SS energy: 86.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -1701.787689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.787689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.933188 (E_RNA) where: Base-Base interactions energy: -1207.150 where: short stacking energy: -547.925 Base-Backbone interact. energy: -1.381 local terms energy: -594.402268 where: bonds (distance) C4'-P energy: -130.586 bonds (distance) P-C4' energy: -129.908 flat angles C4'-P-C4' energy: -129.125 flat angles P-C4'-P energy: -66.575 tors. eta vs tors. theta energy: -138.208 Dist. restrs. and SS energy: 101.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -1657.969803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.969803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.806326 (E_RNA) where: Base-Base interactions energy: -1161.928 where: short stacking energy: -514.468 Base-Backbone interact. energy: -1.492 local terms energy: -575.386506 where: bonds (distance) C4'-P energy: -118.003 bonds (distance) P-C4' energy: -116.885 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -75.237 tors. eta vs tors. theta energy: -144.703 Dist. restrs. and SS energy: 80.837 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1493.498153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.498153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.967670 (E_RNA) where: Base-Base interactions energy: -1044.651 where: short stacking energy: -479.525 Base-Backbone interact. energy: -1.807 local terms energy: -548.509792 where: bonds (distance) C4'-P energy: -116.468 bonds (distance) P-C4' energy: -119.215 flat angles C4'-P-C4' energy: -111.490 flat angles P-C4'-P energy: -81.355 tors. eta vs tors. theta energy: -119.981 Dist. restrs. and SS energy: 101.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -1242.579165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.579165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.094678 (E_RNA) where: Base-Base interactions energy: -881.081 where: short stacking energy: -383.835 Base-Backbone interact. energy: -1.117 local terms energy: -466.896740 where: bonds (distance) C4'-P energy: -100.078 bonds (distance) P-C4' energy: -112.960 flat angles C4'-P-C4' energy: -105.196 flat angles P-C4'-P energy: -64.717 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: 106.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1205.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.018969 (E_RNA) where: Base-Base interactions energy: -801.884 where: short stacking energy: -377.022 Base-Backbone interact. energy: -1.625 local terms energy: -487.510252 where: bonds (distance) C4'-P energy: -119.937 bonds (distance) P-C4' energy: -100.101 flat angles C4'-P-C4' energy: -119.272 flat angles P-C4'-P energy: -59.050 tors. eta vs tors. theta energy: -89.149 Dist. restrs. and SS energy: 85.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1999.611006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.611006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.789994 (E_RNA) where: Base-Base interactions energy: -1384.590 where: short stacking energy: -624.566 Base-Backbone interact. energy: -1.751 local terms energy: -700.449874 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -148.380 flat angles C4'-P-C4' energy: -149.463 flat angles P-C4'-P energy: -97.911 tors. eta vs tors. theta energy: -171.757 Dist. restrs. and SS energy: 87.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -1888.264963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.264963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.850050 (E_RNA) where: Base-Base interactions energy: -1287.760 where: short stacking energy: -603.705 Base-Backbone interact. energy: -2.503 local terms energy: -687.587530 where: bonds (distance) C4'-P energy: -129.595 bonds (distance) P-C4' energy: -134.407 flat angles C4'-P-C4' energy: -154.074 flat angles P-C4'-P energy: -98.193 tors. eta vs tors. theta energy: -171.318 Dist. restrs. and SS energy: 89.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -1765.403500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.403500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.909868 (E_RNA) where: Base-Base interactions energy: -1209.483 where: short stacking energy: -579.375 Base-Backbone interact. energy: -1.256 local terms energy: -640.170203 where: bonds (distance) C4'-P energy: -129.270 bonds (distance) P-C4' energy: -123.765 flat angles C4'-P-C4' energy: -141.368 flat angles P-C4'-P energy: -77.581 tors. eta vs tors. theta energy: -168.186 Dist. restrs. and SS energy: 85.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -1693.328150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.328150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.464582 (E_RNA) where: Base-Base interactions energy: -1165.404 where: short stacking energy: -537.752 Base-Backbone interact. energy: -1.461 local terms energy: -603.599615 where: bonds (distance) C4'-P energy: -111.886 bonds (distance) P-C4' energy: -121.798 flat angles C4'-P-C4' energy: -145.594 flat angles P-C4'-P energy: -84.272 tors. eta vs tors. theta energy: -140.050 Dist. restrs. and SS energy: 77.136 (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: 2 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -1640.043102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.043102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.517758 (E_RNA) where: Base-Base interactions energy: -1164.032 where: short stacking energy: -540.708 Base-Backbone interact. energy: -1.580 local terms energy: -578.906292 where: bonds (distance) C4'-P energy: -123.218 bonds (distance) P-C4' energy: -108.944 flat angles C4'-P-C4' energy: -131.946 flat angles P-C4'-P energy: -62.377 tors. eta vs tors. theta energy: -152.421 Dist. restrs. and SS energy: 104.475 (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: 105 Temperature: 1.221429 Total energy: -1489.115796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.115796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.425817 (E_RNA) where: Base-Base interactions energy: -1056.691 where: short stacking energy: -454.514 Base-Backbone interact. energy: -1.325 local terms energy: -522.409266 where: bonds (distance) C4'-P energy: -105.358 bonds (distance) P-C4' energy: -110.026 flat angles C4'-P-C4' energy: -121.985 flat angles P-C4'-P energy: -68.653 tors. eta vs tors. theta energy: -116.387 Dist. restrs. and SS energy: 91.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -1305.051318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.051318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.543425 (E_RNA) where: Base-Base interactions energy: -895.250 where: short stacking energy: -393.265 Base-Backbone interact. energy: -0.638 local terms energy: -512.655759 where: bonds (distance) C4'-P energy: -123.475 bonds (distance) P-C4' energy: -103.744 flat angles C4'-P-C4' energy: -119.078 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 103.492 (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: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1101.494973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.494973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.300742 (E_RNA) where: Base-Base interactions energy: -789.025 where: short stacking energy: -374.593 Base-Backbone interact. energy: 2.769 local terms energy: -422.044920 where: bonds (distance) C4'-P energy: -96.931 bonds (distance) P-C4' energy: -111.902 flat angles C4'-P-C4' energy: -87.796 flat angles P-C4'-P energy: -58.904 tors. eta vs tors. theta energy: -66.512 Dist. restrs. and SS energy: 106.806 (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: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2012.215175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.215175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.368431 (E_RNA) where: Base-Base interactions energy: -1392.354 where: short stacking energy: -622.415 Base-Backbone interact. energy: 0.416 local terms energy: -703.430871 where: bonds (distance) C4'-P energy: -138.818 bonds (distance) P-C4' energy: -137.812 flat angles C4'-P-C4' energy: -158.736 flat angles P-C4'-P energy: -97.367 tors. eta vs tors. theta energy: -170.698 Dist. restrs. and SS energy: 83.153 (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: 4 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -1850.520851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.520851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.463637 (E_RNA) where: Base-Base interactions energy: -1285.223 where: short stacking energy: -587.827 Base-Backbone interact. energy: -4.448 local terms energy: -655.791955 where: bonds (distance) C4'-P energy: -133.274 bonds (distance) P-C4' energy: -127.080 flat angles C4'-P-C4' energy: -136.945 flat angles P-C4'-P energy: -95.108 tors. eta vs tors. theta energy: -163.384 Dist. restrs. and SS energy: 94.943 (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: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -1805.659947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.659947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.568256 (E_RNA) where: Base-Base interactions energy: -1203.581 where: short stacking energy: -556.300 Base-Backbone interact. energy: 0.610 local terms energy: -688.596731 where: bonds (distance) C4'-P energy: -141.339 bonds (distance) P-C4' energy: -139.651 flat angles C4'-P-C4' energy: -155.795 flat angles P-C4'-P energy: -86.703 tors. eta vs tors. theta energy: -165.109 Dist. restrs. and SS energy: 85.908 (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: 7 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -1722.948621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.948621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.081848 (E_RNA) where: Base-Base interactions energy: -1220.165 where: short stacking energy: -537.640 Base-Backbone interact. energy: 1.306 local terms energy: -576.222476 where: bonds (distance) C4'-P energy: -112.672 bonds (distance) P-C4' energy: -124.963 flat angles C4'-P-C4' energy: -128.886 flat angles P-C4'-P energy: -71.059 tors. eta vs tors. theta energy: -138.643 Dist. restrs. and SS energy: 72.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -1658.730047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.730047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.874238 (E_RNA) where: Base-Base interactions energy: -1175.297 where: short stacking energy: -544.330 Base-Backbone interact. energy: -4.610 local terms energy: -582.967361 where: bonds (distance) C4'-P energy: -123.270 bonds (distance) P-C4' energy: -122.465 flat angles C4'-P-C4' energy: -120.873 flat angles P-C4'-P energy: -72.226 tors. eta vs tors. theta energy: -144.133 Dist. restrs. and SS energy: 104.144 (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: 5 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -1465.459547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.459547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.938315 (E_RNA) where: Base-Base interactions energy: -1001.114 where: short stacking energy: -461.974 Base-Backbone interact. energy: -2.545 local terms energy: -553.279714 where: bonds (distance) C4'-P energy: -121.020 bonds (distance) P-C4' energy: -124.108 flat angles C4'-P-C4' energy: -113.670 flat angles P-C4'-P energy: -70.433 tors. eta vs tors. theta energy: -124.048 Dist. restrs. and SS energy: 91.479 (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: 3 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -1264.587667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.587667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.959587 (E_RNA) where: Base-Base interactions energy: -908.365 where: short stacking energy: -407.169 Base-Backbone interact. energy: -0.115 local terms energy: -478.478888 where: bonds (distance) C4'-P energy: -117.781 bonds (distance) P-C4' energy: -117.361 flat angles C4'-P-C4' energy: -98.803 flat angles P-C4'-P energy: -54.839 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: 122.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1054.738967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.738967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.390044 (E_RNA) where: Base-Base interactions energy: -727.711 where: short stacking energy: -348.961 Base-Backbone interact. energy: 5.192 local terms energy: -451.870350 where: bonds (distance) C4'-P energy: -97.806 bonds (distance) P-C4' energy: -96.436 flat angles C4'-P-C4' energy: -118.906 flat angles P-C4'-P energy: -74.468 tors. eta vs tors. theta energy: -64.254 Dist. restrs. and SS energy: 119.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2027.076577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.076577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.985474 (E_RNA) where: Base-Base interactions energy: -1414.936 where: short stacking energy: -648.855 Base-Backbone interact. energy: -2.467 local terms energy: -695.581970 where: bonds (distance) C4'-P energy: -129.801 bonds (distance) P-C4' energy: -153.240 flat angles C4'-P-C4' energy: -145.441 flat angles P-C4'-P energy: -92.349 tors. eta vs tors. theta energy: -174.751 Dist. restrs. and SS energy: 85.909 (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: 4 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -1894.859054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.859054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.946230 (E_RNA) where: Base-Base interactions energy: -1329.442 where: short stacking energy: -591.644 Base-Backbone interact. energy: -1.504 local terms energy: -650.999709 where: bonds (distance) C4'-P energy: -112.070 bonds (distance) P-C4' energy: -137.028 flat angles C4'-P-C4' energy: -158.723 flat angles P-C4'-P energy: -85.522 tors. eta vs tors. theta energy: -157.658 Dist. restrs. and SS energy: 87.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -1743.223677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.223677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.916768 (E_RNA) where: Base-Base interactions energy: -1202.833 where: short stacking energy: -550.540 Base-Backbone interact. energy: 5.459 local terms energy: -630.542354 where: bonds (distance) C4'-P energy: -136.240 bonds (distance) P-C4' energy: -130.846 flat angles C4'-P-C4' energy: -124.167 flat angles P-C4'-P energy: -80.833 tors. eta vs tors. theta energy: -158.457 Dist. restrs. and SS energy: 84.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -1736.595709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.595709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.591210 (E_RNA) where: Base-Base interactions energy: -1209.349 where: short stacking energy: -526.438 Base-Backbone interact. energy: -1.422 local terms energy: -598.819976 where: bonds (distance) C4'-P energy: -137.315 bonds (distance) P-C4' energy: -113.593 flat angles C4'-P-C4' energy: -132.540 flat angles P-C4'-P energy: -85.444 tors. eta vs tors. theta energy: -129.927 Dist. restrs. and SS energy: 72.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -1596.735383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.735383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.316406 (E_RNA) where: Base-Base interactions energy: -1101.352 where: short stacking energy: -503.958 Base-Backbone interact. energy: -5.213 local terms energy: -597.750817 where: bonds (distance) C4'-P energy: -113.393 bonds (distance) P-C4' energy: -128.523 flat angles C4'-P-C4' energy: -141.200 flat angles P-C4'-P energy: -77.004 tors. eta vs tors. theta energy: -137.631 Dist. restrs. and SS energy: 107.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -1463.365707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.365707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.088348 (E_RNA) where: Base-Base interactions energy: -1022.997 where: short stacking energy: -479.506 Base-Backbone interact. energy: 0.870 local terms energy: -530.961666 where: bonds (distance) C4'-P energy: -115.009 bonds (distance) P-C4' energy: -97.982 flat angles C4'-P-C4' energy: -105.550 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -129.980 Dist. restrs. and SS energy: 89.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -1223.879959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.879959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.850166 (E_RNA) where: Base-Base interactions energy: -842.842 where: short stacking energy: -360.639 Base-Backbone interact. energy: 1.287 local terms energy: -494.295003 where: bonds (distance) C4'-P energy: -127.379 bonds (distance) P-C4' energy: -120.752 flat angles C4'-P-C4' energy: -111.357 flat angles P-C4'-P energy: -55.721 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: 111.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1086.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1185.094891 (E_RNA) where: Base-Base interactions energy: -708.100 where: short stacking energy: -340.720 Base-Backbone interact. energy: -0.751 local terms energy: -476.243601 where: bonds (distance) C4'-P energy: -100.037 bonds (distance) P-C4' energy: -123.437 flat angles C4'-P-C4' energy: -102.879 flat angles P-C4'-P energy: -68.134 tors. eta vs tors. theta energy: -81.757 Dist. restrs. and SS energy: 98.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1987.512810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.512810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.988718 (E_RNA) where: Base-Base interactions energy: -1398.723 where: short stacking energy: -623.694 Base-Backbone interact. energy: -3.042 local terms energy: -673.223596 where: bonds (distance) C4'-P energy: -141.212 bonds (distance) P-C4' energy: -136.474 flat angles C4'-P-C4' energy: -142.671 flat angles P-C4'-P energy: -81.663 tors. eta vs tors. theta energy: -171.203 Dist. restrs. and SS energy: 87.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -1947.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.135259 (E_RNA) where: Base-Base interactions energy: -1351.966 where: short stacking energy: -604.297 Base-Backbone interact. energy: 1.331 local terms energy: -694.500608 where: bonds (distance) C4'-P energy: -139.181 bonds (distance) P-C4' energy: -141.721 flat angles C4'-P-C4' energy: -150.808 flat angles P-C4'-P energy: -97.156 tors. eta vs tors. theta energy: -165.634 Dist. restrs. and SS energy: 97.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -1739.799281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.799281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.033443 (E_RNA) where: Base-Base interactions energy: -1199.333 where: short stacking energy: -540.928 Base-Backbone interact. energy: -1.975 local terms energy: -620.724976 where: bonds (distance) C4'-P energy: -112.088 bonds (distance) P-C4' energy: -116.411 flat angles C4'-P-C4' energy: -135.329 flat angles P-C4'-P energy: -95.340 tors. eta vs tors. theta energy: -161.558 Dist. restrs. and SS energy: 82.234 (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: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -1713.262893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.262893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.575148 (E_RNA) where: Base-Base interactions energy: -1174.312 where: short stacking energy: -545.740 Base-Backbone interact. energy: -1.163 local terms energy: -617.100370 where: bonds (distance) C4'-P energy: -115.994 bonds (distance) P-C4' energy: -126.073 flat angles C4'-P-C4' energy: -141.639 flat angles P-C4'-P energy: -84.299 tors. eta vs tors. theta energy: -149.096 Dist. restrs. and SS energy: 79.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -1647.572315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.572315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.635968 (E_RNA) where: Base-Base interactions energy: -1159.434 where: short stacking energy: -531.459 Base-Backbone interact. energy: -3.852 local terms energy: -591.349507 where: bonds (distance) C4'-P energy: -115.171 bonds (distance) P-C4' energy: -124.434 flat angles C4'-P-C4' energy: -115.672 flat angles P-C4'-P energy: -82.190 tors. eta vs tors. theta energy: -153.882 Dist. restrs. and SS energy: 107.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -1468.931149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.931149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.544858 (E_RNA) where: Base-Base interactions energy: -1002.047 where: short stacking energy: -464.345 Base-Backbone interact. energy: -0.660 local terms energy: -552.837870 where: bonds (distance) C4'-P energy: -116.099 bonds (distance) P-C4' energy: -121.586 flat angles C4'-P-C4' energy: -125.825 flat angles P-C4'-P energy: -81.740 tors. eta vs tors. theta energy: -107.588 Dist. restrs. and SS energy: 86.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -1260.460203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.460203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.962150 (E_RNA) where: Base-Base interactions energy: -818.643 where: short stacking energy: -368.445 Base-Backbone interact. energy: -0.324 local terms energy: -555.995004 where: bonds (distance) C4'-P energy: -128.149 bonds (distance) P-C4' energy: -133.119 flat angles C4'-P-C4' energy: -133.186 flat angles P-C4'-P energy: -67.363 tors. eta vs tors. theta energy: -94.177 Dist. restrs. and SS energy: 114.502 (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: 108 Temperature: 1.350000 Total energy: -1116.174394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.174394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.588786 (E_RNA) where: Base-Base interactions energy: -766.030 where: short stacking energy: -369.174 Base-Backbone interact. energy: 1.576 local terms energy: -456.135074 where: bonds (distance) C4'-P energy: -115.336 bonds (distance) P-C4' energy: -88.598 flat angles C4'-P-C4' energy: -117.502 flat angles P-C4'-P energy: -51.606 tors. eta vs tors. theta energy: -83.093 Dist. restrs. and SS energy: 104.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1983.657459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.657459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.070292 (E_RNA) where: Base-Base interactions energy: -1381.545 where: short stacking energy: -604.544 Base-Backbone interact. energy: -1.399 local terms energy: -690.126927 where: bonds (distance) C4'-P energy: -155.816 bonds (distance) P-C4' energy: -126.160 flat angles C4'-P-C4' energy: -142.560 flat angles P-C4'-P energy: -96.005 tors. eta vs tors. theta energy: -169.585 Dist. restrs. and SS energy: 89.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -1919.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.254117 (E_RNA) where: Base-Base interactions energy: -1350.113 where: short stacking energy: -605.294 Base-Backbone interact. energy: -0.027 local terms energy: -674.114059 where: bonds (distance) C4'-P energy: -148.895 bonds (distance) P-C4' energy: -130.709 flat angles C4'-P-C4' energy: -149.151 flat angles P-C4'-P energy: -89.744 tors. eta vs tors. theta energy: -155.616 Dist. restrs. and SS energy: 105.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -1717.468900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.468900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.943973 (E_RNA) where: Base-Base interactions energy: -1194.472 where: short stacking energy: -540.672 Base-Backbone interact. energy: -4.811 local terms energy: -600.660597 where: bonds (distance) C4'-P energy: -127.577 bonds (distance) P-C4' energy: -114.088 flat angles C4'-P-C4' energy: -136.082 flat angles P-C4'-P energy: -75.145 tors. eta vs tors. theta energy: -147.769 Dist. restrs. and SS energy: 82.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -1741.979860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.979860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.419522 (E_RNA) where: Base-Base interactions energy: -1179.836 where: short stacking energy: -532.670 Base-Backbone interact. energy: -1.357 local terms energy: -643.225719 where: bonds (distance) C4'-P energy: -131.803 bonds (distance) P-C4' energy: -126.003 flat angles C4'-P-C4' energy: -138.259 flat angles P-C4'-P energy: -87.654 tors. eta vs tors. theta energy: -159.507 Dist. restrs. and SS energy: 82.440 (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: 2 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -1645.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.705876 (E_RNA) where: Base-Base interactions energy: -1159.350 where: short stacking energy: -535.803 Base-Backbone interact. energy: -0.459 local terms energy: -589.896170 where: bonds (distance) C4'-P energy: -126.600 bonds (distance) P-C4' energy: -119.534 flat angles C4'-P-C4' energy: -112.722 flat angles P-C4'-P energy: -88.777 tors. eta vs tors. theta energy: -142.263 Dist. restrs. and SS energy: 103.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -1471.739229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.739229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.790773 (E_RNA) where: Base-Base interactions energy: -1008.024 where: short stacking energy: -456.557 Base-Backbone interact. energy: -1.870 local terms energy: -545.896683 where: bonds (distance) C4'-P energy: -111.602 bonds (distance) P-C4' energy: -115.225 flat angles C4'-P-C4' energy: -123.899 flat angles P-C4'-P energy: -79.451 tors. eta vs tors. theta energy: -115.720 Dist. restrs. and SS energy: 84.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -1279.629858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.629858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.611525 (E_RNA) where: Base-Base interactions energy: -916.151 where: short stacking energy: -385.824 Base-Backbone interact. energy: -1.356 local terms energy: -477.105246 where: bonds (distance) C4'-P energy: -115.594 bonds (distance) P-C4' energy: -111.116 flat angles C4'-P-C4' energy: -96.396 flat angles P-C4'-P energy: -55.409 tors. eta vs tors. theta energy: -98.590 Dist. restrs. and SS energy: 114.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1090.102284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.102284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.583005 (E_RNA) where: Base-Base interactions energy: -731.056 where: short stacking energy: -353.562 Base-Backbone interact. energy: 4.389 local terms energy: -476.916631 where: bonds (distance) C4'-P energy: -106.704 bonds (distance) P-C4' energy: -112.869 flat angles C4'-P-C4' energy: -120.794 flat angles P-C4'-P energy: -55.197 tors. eta vs tors. theta energy: -81.352 Dist. restrs. and SS energy: 113.481 (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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2009.886349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.886349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.443027 (E_RNA) where: Base-Base interactions energy: -1393.753 where: short stacking energy: -617.928 Base-Backbone interact. energy: -2.303 local terms energy: -703.387201 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -153.996 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -102.276 tors. eta vs tors. theta energy: -168.902 Dist. restrs. and SS energy: 89.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -1918.927742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.927742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.305184 (E_RNA) where: Base-Base interactions energy: -1339.591 where: short stacking energy: -608.474 Base-Backbone interact. energy: -4.482 local terms energy: -678.231951 where: bonds (distance) C4'-P energy: -135.724 bonds (distance) P-C4' energy: -126.035 flat angles C4'-P-C4' energy: -151.544 flat angles P-C4'-P energy: -98.445 tors. eta vs tors. theta energy: -166.483 Dist. restrs. and SS energy: 103.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -1707.990746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.990746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.537235 (E_RNA) where: Base-Base interactions energy: -1175.874 where: short stacking energy: -514.626 Base-Backbone interact. energy: 0.181 local terms energy: -616.844784 where: bonds (distance) C4'-P energy: -135.359 bonds (distance) P-C4' energy: -134.159 flat angles C4'-P-C4' energy: -130.861 flat angles P-C4'-P energy: -71.709 tors. eta vs tors. theta energy: -144.757 Dist. restrs. and SS energy: 84.546 (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: 7 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -1712.117281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.117281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.683341 (E_RNA) where: Base-Base interactions energy: -1178.438 where: short stacking energy: -535.143 Base-Backbone interact. energy: -2.224 local terms energy: -612.021397 where: bonds (distance) C4'-P energy: -123.501 bonds (distance) P-C4' energy: -140.293 flat angles C4'-P-C4' energy: -131.595 flat angles P-C4'-P energy: -66.622 tors. eta vs tors. theta energy: -150.011 Dist. restrs. and SS energy: 80.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -1606.255699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.255699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.686062 (E_RNA) where: Base-Base interactions energy: -1073.911 where: short stacking energy: -493.559 Base-Backbone interact. energy: -4.714 local terms energy: -624.060453 where: bonds (distance) C4'-P energy: -143.000 bonds (distance) P-C4' energy: -131.300 flat angles C4'-P-C4' energy: -141.445 flat angles P-C4'-P energy: -80.062 tors. eta vs tors. theta energy: -128.254 Dist. restrs. and SS energy: 96.430 (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: 5 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -1510.276617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.276617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.432355 (E_RNA) where: Base-Base interactions energy: -1086.663 where: short stacking energy: -450.935 Base-Backbone interact. energy: -1.691 local terms energy: -509.077780 where: bonds (distance) C4'-P energy: -91.463 bonds (distance) P-C4' energy: -111.402 flat angles C4'-P-C4' energy: -120.607 flat angles P-C4'-P energy: -63.377 tors. eta vs tors. theta energy: -122.229 Dist. restrs. and SS energy: 87.156 (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: 3 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -1265.793534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.793534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.993458 (E_RNA) where: Base-Base interactions energy: -912.628 where: short stacking energy: -397.270 Base-Backbone interact. energy: -0.943 local terms energy: -482.422279 where: bonds (distance) C4'-P energy: -131.021 bonds (distance) P-C4' energy: -100.450 flat angles C4'-P-C4' energy: -130.710 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -97.177 Dist. restrs. and SS energy: 130.200 (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: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1110.474545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.474545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.442973 (E_RNA) where: Base-Base interactions energy: -755.431 where: short stacking energy: -328.957 Base-Backbone interact. energy: -2.808 local terms energy: -457.203829 where: bonds (distance) C4'-P energy: -120.290 bonds (distance) P-C4' energy: -122.098 flat angles C4'-P-C4' energy: -97.446 flat angles P-C4'-P energy: -45.282 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 104.968 (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: 111 Temperature: 0.900000 Total energy: -2017.645253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.645253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.895065 (E_RNA) where: Base-Base interactions energy: -1401.738 where: short stacking energy: -629.266 Base-Backbone interact. energy: 0.768 local terms energy: -701.924317 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -128.100 flat angles C4'-P-C4' energy: -155.023 flat angles P-C4'-P energy: -104.211 tors. eta vs tors. theta energy: -172.323 Dist. restrs. and SS energy: 85.250 (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: 4 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -1889.142909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.142909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.889351 (E_RNA) where: Base-Base interactions energy: -1308.111 where: short stacking energy: -615.496 Base-Backbone interact. energy: -0.660 local terms energy: -678.118169 where: bonds (distance) C4'-P energy: -149.426 bonds (distance) P-C4' energy: -138.212 flat angles C4'-P-C4' energy: -138.376 flat angles P-C4'-P energy: -90.246 tors. eta vs tors. theta energy: -161.859 Dist. restrs. and SS energy: 97.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -1737.331723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.331723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.603135 (E_RNA) where: Base-Base interactions energy: -1158.710 where: short stacking energy: -535.262 Base-Backbone interact. energy: -1.908 local terms energy: -649.984571 where: bonds (distance) C4'-P energy: -139.483 bonds (distance) P-C4' energy: -147.461 flat angles C4'-P-C4' energy: -141.986 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -146.817 Dist. restrs. and SS energy: 73.271 (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: 7 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -1765.136018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.136018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.199687 (E_RNA) where: Base-Base interactions energy: -1179.057 where: short stacking energy: -541.627 Base-Backbone interact. energy: -2.701 local terms energy: -665.441721 where: bonds (distance) C4'-P energy: -114.340 bonds (distance) P-C4' energy: -138.442 flat angles C4'-P-C4' energy: -138.886 flat angles P-C4'-P energy: -100.342 tors. eta vs tors. theta energy: -173.432 Dist. restrs. and SS energy: 82.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -1580.334954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.334954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.695611 (E_RNA) where: Base-Base interactions energy: -1107.214 where: short stacking energy: -510.200 Base-Backbone interact. energy: 0.745 local terms energy: -589.226577 where: bonds (distance) C4'-P energy: -124.716 bonds (distance) P-C4' energy: -115.761 flat angles C4'-P-C4' energy: -140.444 flat angles P-C4'-P energy: -73.264 tors. eta vs tors. theta energy: -135.042 Dist. restrs. and SS energy: 115.361 (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: 5 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -1534.858321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.858321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.264490 (E_RNA) where: Base-Base interactions energy: -1086.294 where: short stacking energy: -469.430 Base-Backbone interact. energy: 2.904 local terms energy: -542.875004 where: bonds (distance) C4'-P energy: -104.236 bonds (distance) P-C4' energy: -122.700 flat angles C4'-P-C4' energy: -119.747 flat angles P-C4'-P energy: -74.709 tors. eta vs tors. theta energy: -121.483 Dist. restrs. and SS energy: 91.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -1248.720436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.720436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.619217 (E_RNA) where: Base-Base interactions energy: -873.604 where: short stacking energy: -383.618 Base-Backbone interact. energy: 0.061 local terms energy: -481.076165 where: bonds (distance) C4'-P energy: -110.483 bonds (distance) P-C4' energy: -115.496 flat angles C4'-P-C4' energy: -108.019 flat angles P-C4'-P energy: -61.437 tors. eta vs tors. theta energy: -85.642 Dist. restrs. and SS energy: 105.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1064.639269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.639269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.079736 (E_RNA) where: Base-Base interactions energy: -725.307 where: short stacking energy: -363.011 Base-Backbone interact. energy: 2.829 local terms energy: -447.602200 where: bonds (distance) C4'-P energy: -113.614 bonds (distance) P-C4' energy: -106.535 flat angles C4'-P-C4' energy: -98.431 flat angles P-C4'-P energy: -45.250 tors. eta vs tors. theta energy: -83.772 Dist. restrs. and SS energy: 105.440 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2019.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.058390 (E_RNA) where: Base-Base interactions energy: -1376.494 where: short stacking energy: -641.057 Base-Backbone interact. energy: -5.708 local terms energy: -726.856926 where: bonds (distance) C4'-P energy: -142.436 bonds (distance) P-C4' energy: -155.026 flat angles C4'-P-C4' energy: -156.733 flat angles P-C4'-P energy: -99.799 tors. eta vs tors. theta energy: -172.863 Dist. restrs. and SS energy: 89.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -1965.848160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.848160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.795802 (E_RNA) where: Base-Base interactions energy: -1367.256 where: short stacking energy: -608.434 Base-Backbone interact. energy: 2.085 local terms energy: -685.624761 where: bonds (distance) C4'-P energy: -137.067 bonds (distance) P-C4' energy: -123.415 flat angles C4'-P-C4' energy: -157.002 flat angles P-C4'-P energy: -90.466 tors. eta vs tors. theta energy: -177.675 Dist. restrs. and SS energy: 84.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -1815.846522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.846522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.582186 (E_RNA) where: Base-Base interactions energy: -1235.508 where: short stacking energy: -566.293 Base-Backbone interact. energy: -1.542 local terms energy: -653.532877 where: bonds (distance) C4'-P energy: -116.596 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -140.651 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -162.327 Dist. restrs. and SS energy: 74.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -1770.564529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.564529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.897891 (E_RNA) where: Base-Base interactions energy: -1245.076 where: short stacking energy: -565.002 Base-Backbone interact. energy: -2.583 local terms energy: -604.238835 where: bonds (distance) C4'-P energy: -131.876 bonds (distance) P-C4' energy: -110.019 flat angles C4'-P-C4' energy: -133.230 flat angles P-C4'-P energy: -73.097 tors. eta vs tors. theta energy: -156.017 Dist. restrs. and SS energy: 81.333 (S_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: 112 Temperature: 1.157143 Total energy: -1567.561366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.561366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.933693 (E_RNA) where: Base-Base interactions energy: -1087.857 where: short stacking energy: -506.268 Base-Backbone interact. energy: -5.926 local terms energy: -595.150475 where: bonds (distance) C4'-P energy: -117.096 bonds (distance) P-C4' energy: -134.783 flat angles C4'-P-C4' energy: -131.089 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -137.340 Dist. restrs. and SS energy: 121.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -1497.501525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.501525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.395836 (E_RNA) where: Base-Base interactions energy: -1071.668 where: short stacking energy: -486.157 Base-Backbone interact. energy: 2.819 local terms energy: -537.546935 where: bonds (distance) C4'-P energy: -126.283 bonds (distance) P-C4' energy: -116.133 flat angles C4'-P-C4' energy: -126.574 flat angles P-C4'-P energy: -51.916 tors. eta vs tors. theta energy: -116.641 Dist. restrs. and SS energy: 108.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -1276.872251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.872251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.655573 (E_RNA) where: Base-Base interactions energy: -878.949 where: short stacking energy: -388.894 Base-Backbone interact. energy: -2.062 local terms energy: -499.644544 where: bonds (distance) C4'-P energy: -117.126 bonds (distance) P-C4' energy: -125.995 flat angles C4'-P-C4' energy: -101.194 flat angles P-C4'-P energy: -73.054 tors. eta vs tors. theta energy: -82.275 Dist. restrs. and SS energy: 103.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1097.559203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.559203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.305671 (E_RNA) where: Base-Base interactions energy: -756.629 where: short stacking energy: -372.754 Base-Backbone interact. energy: -3.148 local terms energy: -450.528403 where: bonds (distance) C4'-P energy: -90.916 bonds (distance) P-C4' energy: -104.868 flat angles C4'-P-C4' energy: -104.246 flat angles P-C4'-P energy: -64.875 tors. eta vs tors. theta energy: -85.624 Dist. restrs. and SS energy: 112.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1970.298705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.298705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.355019 (E_RNA) where: Base-Base interactions energy: -1356.075 where: short stacking energy: -636.626 Base-Backbone interact. energy: -4.878 local terms energy: -696.402307 where: bonds (distance) C4'-P energy: -150.170 bonds (distance) P-C4' energy: -140.907 flat angles C4'-P-C4' energy: -138.377 flat angles P-C4'-P energy: -92.180 tors. eta vs tors. theta energy: -174.768 Dist. restrs. and SS energy: 87.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -1945.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.868346 (E_RNA) where: Base-Base interactions energy: -1348.358 where: short stacking energy: -611.328 Base-Backbone interact. energy: -1.314 local terms energy: -690.195782 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -142.329 flat angles C4'-P-C4' energy: -141.233 flat angles P-C4'-P energy: -99.175 tors. eta vs tors. theta energy: -176.204 Dist. restrs. and SS energy: 93.918 (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: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -1765.892820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.892820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.931457 (E_RNA) where: Base-Base interactions energy: -1195.871 where: short stacking energy: -550.234 Base-Backbone interact. energy: -0.534 local terms energy: -651.526940 where: bonds (distance) C4'-P energy: -133.261 bonds (distance) P-C4' energy: -125.729 flat angles C4'-P-C4' energy: -150.617 flat angles P-C4'-P energy: -88.083 tors. eta vs tors. theta energy: -153.837 Dist. restrs. and SS energy: 82.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -1781.913260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.913260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.608344 (E_RNA) where: Base-Base interactions energy: -1236.900 where: short stacking energy: -522.379 Base-Backbone interact. energy: -1.252 local terms energy: -618.456498 where: bonds (distance) C4'-P energy: -124.860 bonds (distance) P-C4' energy: -110.345 flat angles C4'-P-C4' energy: -145.617 flat angles P-C4'-P energy: -90.276 tors. eta vs tors. theta energy: -147.359 Dist. restrs. and SS energy: 74.695 (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: 2 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -1580.281946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.281946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.933607 (E_RNA) where: Base-Base interactions energy: -1108.486 where: short stacking energy: -503.877 Base-Backbone interact. energy: 0.266 local terms energy: -592.712971 where: bonds (distance) C4'-P energy: -126.105 bonds (distance) P-C4' energy: -126.749 flat angles C4'-P-C4' energy: -123.402 flat angles P-C4'-P energy: -85.568 tors. eta vs tors. theta energy: -130.889 Dist. restrs. and SS energy: 120.652 (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: 5 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -1461.642374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.642374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.025963 (E_RNA) where: Base-Base interactions energy: -1055.925 where: short stacking energy: -433.326 Base-Backbone interact. energy: -2.053 local terms energy: -508.048503 where: bonds (distance) C4'-P energy: -96.708 bonds (distance) P-C4' energy: -114.674 flat angles C4'-P-C4' energy: -117.015 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -111.508 Dist. restrs. and SS energy: 104.384 (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: 3 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -1296.199010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1296.199010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.814255 (E_RNA) where: Base-Base interactions energy: -925.495 where: short stacking energy: -403.782 Base-Backbone interact. energy: -3.428 local terms energy: -474.890982 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -96.475 flat angles C4'-P-C4' energy: -116.933 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 107.615 (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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1134.882391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.882391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.326318 (E_RNA) where: Base-Base interactions energy: -753.205 where: short stacking energy: -362.997 Base-Backbone interact. energy: -1.166 local terms energy: -486.954664 where: bonds (distance) C4'-P energy: -100.907 bonds (distance) P-C4' energy: -116.492 flat angles C4'-P-C4' energy: -127.711 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -64.202 Dist. restrs. and SS energy: 106.444 (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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1983.701325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.701325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.039277 (E_RNA) where: Base-Base interactions energy: -1368.849 where: short stacking energy: -629.331 Base-Backbone interact. energy: -3.342 local terms energy: -707.848166 where: bonds (distance) C4'-P energy: -130.338 bonds (distance) P-C4' energy: -149.917 flat angles C4'-P-C4' energy: -161.561 flat angles P-C4'-P energy: -101.126 tors. eta vs tors. theta energy: -164.905 Dist. restrs. and SS energy: 96.338 (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: 114 Temperature: 0.964286 Total energy: -1951.814564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.814564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.900072 (E_RNA) where: Base-Base interactions energy: -1338.544 where: short stacking energy: -594.070 Base-Backbone interact. energy: -2.371 local terms energy: -688.985605 where: bonds (distance) C4'-P energy: -146.234 bonds (distance) P-C4' energy: -136.757 flat angles C4'-P-C4' energy: -146.841 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -167.474 Dist. restrs. and SS energy: 78.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -1843.389143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.389143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.532337 (E_RNA) where: Base-Base interactions energy: -1270.797 where: short stacking energy: -571.535 Base-Backbone interact. energy: 1.414 local terms energy: -649.149478 where: bonds (distance) C4'-P energy: -134.680 bonds (distance) P-C4' energy: -144.701 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -74.947 tors. eta vs tors. theta energy: -152.862 Dist. restrs. and SS energy: 75.143 (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: 1 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -1766.813565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.813565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.513614 (E_RNA) where: Base-Base interactions energy: -1206.878 where: short stacking energy: -595.241 Base-Backbone interact. energy: -2.381 local terms energy: -639.254705 where: bonds (distance) C4'-P energy: -118.705 bonds (distance) P-C4' energy: -134.521 flat angles C4'-P-C4' energy: -142.356 flat angles P-C4'-P energy: -84.137 tors. eta vs tors. theta energy: -159.537 Dist. restrs. and SS energy: 81.700 (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: 2 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -1557.804842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.804842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.462452 (E_RNA) where: Base-Base interactions energy: -1105.461 where: short stacking energy: -474.167 Base-Backbone interact. energy: -3.141 local terms energy: -565.860507 where: bonds (distance) C4'-P energy: -102.052 bonds (distance) P-C4' energy: -135.239 flat angles C4'-P-C4' energy: -131.810 flat angles P-C4'-P energy: -75.610 tors. eta vs tors. theta energy: -121.151 Dist. restrs. and SS energy: 116.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -1545.971422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.971422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.124774 (E_RNA) where: Base-Base interactions energy: -1074.749 where: short stacking energy: -505.836 Base-Backbone interact. energy: 6.575 local terms energy: -570.950737 where: bonds (distance) C4'-P energy: -120.505 bonds (distance) P-C4' energy: -130.483 flat angles C4'-P-C4' energy: -116.917 flat angles P-C4'-P energy: -72.168 tors. eta vs tors. theta energy: -130.878 Dist. restrs. and SS energy: 93.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -1325.336809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.336809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.247499 (E_RNA) where: Base-Base interactions energy: -927.290 where: short stacking energy: -414.309 Base-Backbone interact. energy: 3.034 local terms energy: -510.991796 where: bonds (distance) C4'-P energy: -109.141 bonds (distance) P-C4' energy: -117.465 flat angles C4'-P-C4' energy: -114.643 flat angles P-C4'-P energy: -71.460 tors. eta vs tors. theta energy: -98.283 Dist. restrs. and SS energy: 109.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1141.570887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.570887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.874810 (E_RNA) where: Base-Base interactions energy: -777.035 where: short stacking energy: -375.006 Base-Backbone interact. energy: -2.408 local terms energy: -472.432594 where: bonds (distance) C4'-P energy: -115.036 bonds (distance) P-C4' energy: -107.886 flat angles C4'-P-C4' energy: -109.175 flat angles P-C4'-P energy: -75.312 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 110.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2013.008245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.008245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.395868 (E_RNA) where: Base-Base interactions energy: -1378.452 where: short stacking energy: -604.446 Base-Backbone interact. energy: -2.214 local terms energy: -716.729444 where: bonds (distance) C4'-P energy: -125.952 bonds (distance) P-C4' energy: -150.921 flat angles C4'-P-C4' energy: -161.269 flat angles P-C4'-P energy: -110.910 tors. eta vs tors. theta energy: -167.677 Dist. restrs. and SS energy: 84.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -1967.145635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.145635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.188004 (E_RNA) where: Base-Base interactions energy: -1361.984 where: short stacking energy: -601.574 Base-Backbone interact. energy: -3.799 local terms energy: -682.404204 where: bonds (distance) C4'-P energy: -129.853 bonds (distance) P-C4' energy: -133.191 flat angles C4'-P-C4' energy: -161.423 flat angles P-C4'-P energy: -91.267 tors. eta vs tors. theta energy: -166.670 Dist. restrs. and SS energy: 81.042 (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: 7 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -1880.196105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.196105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.748226 (E_RNA) where: Base-Base interactions energy: -1295.685 where: short stacking energy: -602.710 Base-Backbone interact. energy: 2.075 local terms energy: -669.138258 where: bonds (distance) C4'-P energy: -136.342 bonds (distance) P-C4' energy: -131.384 flat angles C4'-P-C4' energy: -140.595 flat angles P-C4'-P energy: -100.128 tors. eta vs tors. theta energy: -160.690 Dist. restrs. and SS energy: 82.552 (S_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: 1.092857 Total energy: -1653.091618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.091618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.825371 (E_RNA) where: Base-Base interactions energy: -1113.470 where: short stacking energy: -496.237 Base-Backbone interact. energy: -1.746 local terms energy: -616.609135 where: bonds (distance) C4'-P energy: -134.079 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -132.406 flat angles P-C4'-P energy: -70.432 tors. eta vs tors. theta energy: -147.335 Dist. restrs. and SS energy: 78.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -1612.613508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.613508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.838365 (E_RNA) where: Base-Base interactions energy: -1124.501 where: short stacking energy: -494.098 Base-Backbone interact. energy: -2.959 local terms energy: -586.377493 where: bonds (distance) C4'-P energy: -131.803 bonds (distance) P-C4' energy: -126.217 flat angles C4'-P-C4' energy: -118.312 flat angles P-C4'-P energy: -72.283 tors. eta vs tors. theta energy: -137.762 Dist. restrs. and SS energy: 101.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -1490.597973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.597973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.756620 (E_RNA) where: Base-Base interactions energy: -1020.681 where: short stacking energy: -460.775 Base-Backbone interact. energy: -0.547 local terms energy: -564.528460 where: bonds (distance) C4'-P energy: -109.710 bonds (distance) P-C4' energy: -133.059 flat angles C4'-P-C4' energy: -133.579 flat angles P-C4'-P energy: -64.652 tors. eta vs tors. theta energy: -123.527 Dist. restrs. and SS energy: 95.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -1362.269509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.269509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.884466 (E_RNA) where: Base-Base interactions energy: -944.005 where: short stacking energy: -405.515 Base-Backbone interact. energy: -2.613 local terms energy: -521.266226 where: bonds (distance) C4'-P energy: -118.799 bonds (distance) P-C4' energy: -122.681 flat angles C4'-P-C4' energy: -110.504 flat angles P-C4'-P energy: -70.409 tors. eta vs tors. theta energy: -98.873 Dist. restrs. and SS energy: 105.615 (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: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1140.975617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.975617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.416916 (E_RNA) where: Base-Base interactions energy: -766.183 where: short stacking energy: -348.358 Base-Backbone interact. energy: -2.962 local terms energy: -487.272643 where: bonds (distance) C4'-P energy: -118.595 bonds (distance) P-C4' energy: -110.678 flat angles C4'-P-C4' energy: -106.394 flat angles P-C4'-P energy: -73.255 tors. eta vs tors. theta energy: -78.351 Dist. restrs. and SS energy: 115.441 (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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2004.680365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.680365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.548190 (E_RNA) where: Base-Base interactions energy: -1387.000 where: short stacking energy: -623.989 Base-Backbone interact. energy: -1.947 local terms energy: -701.600851 where: bonds (distance) C4'-P energy: -139.591 bonds (distance) P-C4' energy: -139.136 flat angles C4'-P-C4' energy: -160.009 flat angles P-C4'-P energy: -91.037 tors. eta vs tors. theta energy: -171.828 Dist. restrs. and SS energy: 85.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -1981.568841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.568841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.271903 (E_RNA) where: Base-Base interactions energy: -1368.610 where: short stacking energy: -592.866 Base-Backbone interact. energy: -1.315 local terms energy: -686.347155 where: bonds (distance) C4'-P energy: -128.933 bonds (distance) P-C4' energy: -144.007 flat angles C4'-P-C4' energy: -152.359 flat angles P-C4'-P energy: -92.045 tors. eta vs tors. theta energy: -169.004 Dist. restrs. and SS energy: 74.703 (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: 7 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -1858.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.497832 (E_RNA) where: Base-Base interactions energy: -1265.805 where: short stacking energy: -583.444 Base-Backbone interact. energy: -2.234 local terms energy: -673.458171 where: bonds (distance) C4'-P energy: -131.426 bonds (distance) P-C4' energy: -124.850 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -99.590 tors. eta vs tors. theta energy: -172.814 Dist. restrs. and SS energy: 83.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -1643.776007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.776007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.170090 (E_RNA) where: Base-Base interactions energy: -1115.211 where: short stacking energy: -512.143 Base-Backbone interact. energy: -0.943 local terms energy: -621.015975 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -132.852 flat angles C4'-P-C4' energy: -141.290 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -145.702 Dist. restrs. and SS energy: 93.394 (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: 2 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -1610.919212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.919212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.919574 (E_RNA) where: Base-Base interactions energy: -1120.205 where: short stacking energy: -517.490 Base-Backbone interact. energy: -0.717 local terms energy: -588.997725 where: bonds (distance) C4'-P energy: -105.807 bonds (distance) P-C4' energy: -118.081 flat angles C4'-P-C4' energy: -141.526 flat angles P-C4'-P energy: -88.406 tors. eta vs tors. theta energy: -135.178 Dist. restrs. and SS energy: 99.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -1493.694566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.694566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.745409 (E_RNA) where: Base-Base interactions energy: -1049.394 where: short stacking energy: -444.980 Base-Backbone interact. energy: -1.595 local terms energy: -543.755975 where: bonds (distance) C4'-P energy: -105.539 bonds (distance) P-C4' energy: -111.141 flat angles C4'-P-C4' energy: -139.145 flat angles P-C4'-P energy: -63.476 tors. eta vs tors. theta energy: -124.455 Dist. restrs. and SS energy: 101.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -1348.398848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.398848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.826242 (E_RNA) where: Base-Base interactions energy: -947.022 where: short stacking energy: -380.009 Base-Backbone interact. energy: -1.274 local terms energy: -499.530155 where: bonds (distance) C4'-P energy: -111.076 bonds (distance) P-C4' energy: -114.742 flat angles C4'-P-C4' energy: -104.493 flat angles P-C4'-P energy: -69.815 tors. eta vs tors. theta energy: -99.405 Dist. restrs. and SS energy: 99.427 (S_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: 116 Temperature: 1.350000 Total energy: -1080.139511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.139511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.610281 (E_RNA) where: Base-Base interactions energy: -746.647 where: short stacking energy: -337.293 Base-Backbone interact. energy: 4.508 local terms energy: -446.470932 where: bonds (distance) C4'-P energy: -97.016 bonds (distance) P-C4' energy: -90.417 flat angles C4'-P-C4' energy: -110.100 flat angles P-C4'-P energy: -68.182 tors. eta vs tors. theta energy: -80.756 Dist. restrs. and SS energy: 108.471 (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: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2011.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.340163 (E_RNA) where: Base-Base interactions energy: -1374.600 where: short stacking energy: -640.291 Base-Backbone interact. energy: -3.105 local terms energy: -721.634250 where: bonds (distance) C4'-P energy: -136.490 bonds (distance) P-C4' energy: -134.834 flat angles C4'-P-C4' energy: -160.993 flat angles P-C4'-P energy: -113.382 tors. eta vs tors. theta energy: -175.935 Dist. restrs. and SS energy: 88.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -1934.475834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.475834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.147920 (E_RNA) where: Base-Base interactions energy: -1351.747 where: short stacking energy: -609.715 Base-Backbone interact. energy: -0.567 local terms energy: -660.833286 where: bonds (distance) C4'-P energy: -123.417 bonds (distance) P-C4' energy: -124.087 flat angles C4'-P-C4' energy: -135.917 flat angles P-C4'-P energy: -110.866 tors. eta vs tors. theta energy: -166.547 Dist. restrs. and SS energy: 78.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -1879.530121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.530121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.393489 (E_RNA) where: Base-Base interactions energy: -1304.022 where: short stacking energy: -608.970 Base-Backbone interact. energy: 0.496 local terms energy: -649.866943 where: bonds (distance) C4'-P energy: -119.868 bonds (distance) P-C4' energy: -125.529 flat angles C4'-P-C4' energy: -139.059 flat angles P-C4'-P energy: -89.304 tors. eta vs tors. theta energy: -176.107 Dist. restrs. and SS energy: 73.863 (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: 1 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -1690.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.431650 (E_RNA) where: Base-Base interactions energy: -1175.554 where: short stacking energy: -570.347 Base-Backbone interact. energy: 0.755 local terms energy: -599.631941 where: bonds (distance) C4'-P energy: -108.646 bonds (distance) P-C4' energy: -114.740 flat angles C4'-P-C4' energy: -145.497 flat angles P-C4'-P energy: -78.353 tors. eta vs tors. theta energy: -152.397 Dist. restrs. and SS energy: 83.639 (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: 2 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -1584.818811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.818811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.225104 (E_RNA) where: Base-Base interactions energy: -1111.620 where: short stacking energy: -477.532 Base-Backbone interact. energy: -3.749 local terms energy: -556.856529 where: bonds (distance) C4'-P energy: -114.086 bonds (distance) P-C4' energy: -122.919 flat angles C4'-P-C4' energy: -135.181 flat angles P-C4'-P energy: -61.045 tors. eta vs tors. theta energy: -123.625 Dist. restrs. and SS energy: 87.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -1503.576809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.576809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.282469 (E_RNA) where: Base-Base interactions energy: -1054.799 where: short stacking energy: -446.056 Base-Backbone interact. energy: -3.081 local terms energy: -545.402782 where: bonds (distance) C4'-P energy: -117.444 bonds (distance) P-C4' energy: -100.637 flat angles C4'-P-C4' energy: -138.048 flat angles P-C4'-P energy: -65.375 tors. eta vs tors. theta energy: -123.899 Dist. restrs. and SS energy: 99.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -1277.777878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.777878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.147004 (E_RNA) where: Base-Base interactions energy: -910.028 where: short stacking energy: -383.290 Base-Backbone interact. energy: 1.624 local terms energy: -468.742760 where: bonds (distance) C4'-P energy: -125.307 bonds (distance) P-C4' energy: -96.692 flat angles C4'-P-C4' energy: -108.826 flat angles P-C4'-P energy: -64.021 tors. eta vs tors. theta energy: -73.898 Dist. restrs. and SS energy: 99.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1067.244588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.244588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.478643 (E_RNA) where: Base-Base interactions energy: -683.264 where: short stacking energy: -344.197 Base-Backbone interact. energy: 3.110 local terms energy: -507.324177 where: bonds (distance) C4'-P energy: -112.562 bonds (distance) P-C4' energy: -124.289 flat angles C4'-P-C4' energy: -119.456 flat angles P-C4'-P energy: -66.450 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 120.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1985.208689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.208689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.312068 (E_RNA) where: Base-Base interactions energy: -1366.305 where: short stacking energy: -628.845 Base-Backbone interact. energy: -5.221 local terms energy: -705.786127 where: bonds (distance) C4'-P energy: -141.702 bonds (distance) P-C4' energy: -138.680 flat angles C4'-P-C4' energy: -147.686 flat angles P-C4'-P energy: -102.662 tors. eta vs tors. theta energy: -175.057 Dist. restrs. and SS energy: 92.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -1960.288449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.288449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.548754 (E_RNA) where: Base-Base interactions energy: -1373.355 where: short stacking energy: -609.009 Base-Backbone interact. energy: -3.720 local terms energy: -660.474209 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -144.638 flat angles C4'-P-C4' energy: -142.269 flat angles P-C4'-P energy: -90.894 tors. eta vs tors. theta energy: -165.752 Dist. restrs. and SS energy: 77.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -1855.537171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.537171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.113700 (E_RNA) where: Base-Base interactions energy: -1265.211 where: short stacking energy: -554.867 Base-Backbone interact. energy: -1.976 local terms energy: -670.926277 where: bonds (distance) C4'-P energy: -146.407 bonds (distance) P-C4' energy: -127.427 flat angles C4'-P-C4' energy: -147.610 flat angles P-C4'-P energy: -80.680 tors. eta vs tors. theta energy: -168.802 Dist. restrs. and SS energy: 82.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -1684.357031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.357031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.116957 (E_RNA) where: Base-Base interactions energy: -1171.532 where: short stacking energy: -565.317 Base-Backbone interact. energy: -2.765 local terms energy: -599.819321 where: bonds (distance) C4'-P energy: -118.517 bonds (distance) P-C4' energy: -137.100 flat angles C4'-P-C4' energy: -121.241 flat angles P-C4'-P energy: -77.648 tors. eta vs tors. theta energy: -145.313 Dist. restrs. and SS energy: 89.760 (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: 2 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -1620.295966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.295966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.719452 (E_RNA) where: Base-Base interactions energy: -1125.359 where: short stacking energy: -503.442 Base-Backbone interact. energy: -1.159 local terms energy: -594.201588 where: bonds (distance) C4'-P energy: -125.410 bonds (distance) P-C4' energy: -130.247 flat angles C4'-P-C4' energy: -124.335 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -140.973 Dist. restrs. and SS energy: 100.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -1476.098036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.098036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.215801 (E_RNA) where: Base-Base interactions energy: -1017.131 where: short stacking energy: -463.616 Base-Backbone interact. energy: -1.310 local terms energy: -563.774162 where: bonds (distance) C4'-P energy: -119.929 bonds (distance) P-C4' energy: -132.796 flat angles C4'-P-C4' energy: -129.680 flat angles P-C4'-P energy: -56.920 tors. eta vs tors. theta energy: -124.449 Dist. restrs. and SS energy: 106.118 (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: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -1236.461184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.461184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.836025 (E_RNA) where: Base-Base interactions energy: -871.251 where: short stacking energy: -387.921 Base-Backbone interact. energy: 0.386 local terms energy: -473.970276 where: bonds (distance) C4'-P energy: -91.628 bonds (distance) P-C4' energy: -107.049 flat angles C4'-P-C4' energy: -113.475 flat angles P-C4'-P energy: -75.757 tors. eta vs tors. theta energy: -86.061 Dist. restrs. and SS energy: 108.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1066.773918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.773918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.658171 (E_RNA) where: Base-Base interactions energy: -692.377 where: short stacking energy: -341.377 Base-Backbone interact. energy: -0.332 local terms energy: -468.948942 where: bonds (distance) C4'-P energy: -116.497 bonds (distance) P-C4' energy: -109.400 flat angles C4'-P-C4' energy: -104.549 flat angles P-C4'-P energy: -66.637 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 94.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2005.121047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.121047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.129364 (E_RNA) where: Base-Base interactions energy: -1365.189 where: short stacking energy: -626.922 Base-Backbone interact. energy: -1.232 local terms energy: -718.708657 where: bonds (distance) C4'-P energy: -138.573 bonds (distance) P-C4' energy: -145.489 flat angles C4'-P-C4' energy: -158.460 flat angles P-C4'-P energy: -99.028 tors. eta vs tors. theta energy: -177.159 Dist. restrs. and SS energy: 80.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -1991.713624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.713624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.449341 (E_RNA) where: Base-Base interactions energy: -1368.063 where: short stacking energy: -624.174 Base-Backbone interact. energy: 0.218 local terms energy: -698.605274 where: bonds (distance) C4'-P energy: -140.092 bonds (distance) P-C4' energy: -141.271 flat angles C4'-P-C4' energy: -156.782 flat angles P-C4'-P energy: -91.953 tors. eta vs tors. theta energy: -168.507 Dist. restrs. and SS energy: 74.736 (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: 119 Temperature: 1.028571 Total energy: -1871.102598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.102598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.189354 (E_RNA) where: Base-Base interactions energy: -1297.295 where: short stacking energy: -584.763 Base-Backbone interact. energy: -0.707 local terms energy: -649.187515 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -128.216 flat angles C4'-P-C4' energy: -139.105 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -159.660 Dist. restrs. and SS energy: 76.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -1739.663517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.663517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.472111 (E_RNA) where: Base-Base interactions energy: -1201.775 where: short stacking energy: -524.138 Base-Backbone interact. energy: 1.313 local terms energy: -622.010646 where: bonds (distance) C4'-P energy: -130.219 bonds (distance) P-C4' energy: -133.318 flat angles C4'-P-C4' energy: -139.357 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: -142.278 Dist. restrs. and SS energy: 82.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -1574.906742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.906742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.559972 (E_RNA) where: Base-Base interactions energy: -1102.618 where: short stacking energy: -481.406 Base-Backbone interact. energy: -0.481 local terms energy: -563.460055 where: bonds (distance) C4'-P energy: -116.759 bonds (distance) P-C4' energy: -122.513 flat angles C4'-P-C4' energy: -130.966 flat angles P-C4'-P energy: -65.591 tors. eta vs tors. theta energy: -127.631 Dist. restrs. and SS energy: 91.653 (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: 119 Temperature: 1.221429 Total energy: -1523.010758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.010758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.217824 (E_RNA) where: Base-Base interactions energy: -1055.141 where: short stacking energy: -494.934 Base-Backbone interact. energy: 0.257 local terms energy: -559.333435 where: bonds (distance) C4'-P energy: -116.647 bonds (distance) P-C4' energy: -123.349 flat angles C4'-P-C4' energy: -109.363 flat angles P-C4'-P energy: -76.330 tors. eta vs tors. theta energy: -133.644 Dist. restrs. and SS energy: 91.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -1249.472572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.472572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.233441 (E_RNA) where: Base-Base interactions energy: -884.531 where: short stacking energy: -420.717 Base-Backbone interact. energy: -0.884 local terms energy: -488.819221 where: bonds (distance) C4'-P energy: -107.154 bonds (distance) P-C4' energy: -111.144 flat angles C4'-P-C4' energy: -122.824 flat angles P-C4'-P energy: -57.491 tors. eta vs tors. theta energy: -90.206 Dist. restrs. and SS energy: 124.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1070.250225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.250225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.274828 (E_RNA) where: Base-Base interactions energy: -774.441 where: short stacking energy: -339.712 Base-Backbone interact. energy: 5.268 local terms energy: -423.101550 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -114.049 flat angles C4'-P-C4' energy: -105.270 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 122.025 (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: 120 Temperature: 0.900000 Total energy: -2082.731107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.731107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.915148 (E_RNA) where: Base-Base interactions energy: -1436.842 where: short stacking energy: -651.545 Base-Backbone interact. energy: -0.549 local terms energy: -722.524242 where: bonds (distance) C4'-P energy: -160.470 bonds (distance) P-C4' energy: -136.541 flat angles C4'-P-C4' energy: -150.899 flat angles P-C4'-P energy: -104.825 tors. eta vs tors. theta energy: -169.790 Dist. restrs. and SS energy: 77.184 (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: 4 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -1918.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.860500 (E_RNA) where: Base-Base interactions energy: -1323.451 where: short stacking energy: -624.243 Base-Backbone interact. energy: -2.165 local terms energy: -682.243614 where: bonds (distance) C4'-P energy: -133.857 bonds (distance) P-C4' energy: -143.605 flat angles C4'-P-C4' energy: -143.934 flat angles P-C4'-P energy: -89.066 tors. eta vs tors. theta energy: -171.782 Dist. restrs. and SS energy: 89.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -1904.390023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.390023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.111392 (E_RNA) where: Base-Base interactions energy: -1306.844 where: short stacking energy: -604.328 Base-Backbone interact. energy: 0.557 local terms energy: -671.824923 where: bonds (distance) C4'-P energy: -142.539 bonds (distance) P-C4' energy: -133.188 flat angles C4'-P-C4' energy: -137.327 flat angles P-C4'-P energy: -82.328 tors. eta vs tors. theta energy: -176.443 Dist. restrs. and SS energy: 73.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -1687.761205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.761205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.378838 (E_RNA) where: Base-Base interactions energy: -1165.072 where: short stacking energy: -506.973 Base-Backbone interact. energy: -1.577 local terms energy: -606.730167 where: bonds (distance) C4'-P energy: -117.751 bonds (distance) P-C4' energy: -125.193 flat angles C4'-P-C4' energy: -129.446 flat angles P-C4'-P energy: -86.796 tors. eta vs tors. theta energy: -147.544 Dist. restrs. and SS energy: 85.618 (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: 2 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -1612.161902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.161902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.429809 (E_RNA) where: Base-Base interactions energy: -1124.803 where: short stacking energy: -495.378 Base-Backbone interact. energy: 2.734 local terms energy: -593.361039 where: bonds (distance) C4'-P energy: -121.964 bonds (distance) P-C4' energy: -114.462 flat angles C4'-P-C4' energy: -143.394 flat angles P-C4'-P energy: -78.725 tors. eta vs tors. theta energy: -134.817 Dist. restrs. and SS energy: 103.268 (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: 5 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -1530.987559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.987559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.238241 (E_RNA) where: Base-Base interactions energy: -1068.396 where: short stacking energy: -465.411 Base-Backbone interact. energy: -0.684 local terms energy: -546.157957 where: bonds (distance) C4'-P energy: -110.705 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -113.823 flat angles P-C4'-P energy: -69.671 tors. eta vs tors. theta energy: -115.222 Dist. restrs. and SS energy: 84.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -1268.595386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.595386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.816525 (E_RNA) where: Base-Base interactions energy: -936.106 where: short stacking energy: -407.787 Base-Backbone interact. energy: -2.946 local terms energy: -455.763662 where: bonds (distance) C4'-P energy: -111.808 bonds (distance) P-C4' energy: -109.453 flat angles C4'-P-C4' energy: -100.769 flat angles P-C4'-P energy: -58.858 tors. eta vs tors. theta energy: -74.876 Dist. restrs. and SS energy: 126.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1074.095621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.095621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.844672 (E_RNA) where: Base-Base interactions energy: -760.387 where: short stacking energy: -327.628 Base-Backbone interact. energy: 0.481 local terms energy: -428.938254 where: bonds (distance) C4'-P energy: -120.558 bonds (distance) P-C4' energy: -111.344 flat angles C4'-P-C4' energy: -91.101 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -60.656 Dist. restrs. and SS energy: 114.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2037.830598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.830598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.025599 (E_RNA) where: Base-Base interactions energy: -1426.496 where: short stacking energy: -657.208 Base-Backbone interact. energy: -2.208 local terms energy: -687.321530 where: bonds (distance) C4'-P energy: -144.485 bonds (distance) P-C4' energy: -141.360 flat angles C4'-P-C4' energy: -134.034 flat angles P-C4'-P energy: -103.455 tors. eta vs tors. theta energy: -163.988 Dist. restrs. and SS energy: 78.195 (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: 4 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -1952.143829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.143829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.272662 (E_RNA) where: Base-Base interactions energy: -1351.874 where: short stacking energy: -599.189 Base-Backbone interact. energy: -3.335 local terms energy: -687.063726 where: bonds (distance) C4'-P energy: -149.448 bonds (distance) P-C4' energy: -144.439 flat angles C4'-P-C4' energy: -134.658 flat angles P-C4'-P energy: -88.177 tors. eta vs tors. theta energy: -170.342 Dist. restrs. and SS energy: 90.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -1909.066673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.066673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.461580 (E_RNA) where: Base-Base interactions energy: -1329.989 where: short stacking energy: -638.611 Base-Backbone interact. energy: -1.223 local terms energy: -651.249044 where: bonds (distance) C4'-P energy: -115.843 bonds (distance) P-C4' energy: -132.542 flat angles C4'-P-C4' energy: -130.798 flat angles P-C4'-P energy: -85.005 tors. eta vs tors. theta energy: -187.061 Dist. restrs. and SS energy: 73.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -1699.690918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.690918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.438930 (E_RNA) where: Base-Base interactions energy: -1233.475 where: short stacking energy: -543.960 Base-Backbone interact. energy: -1.503 local terms energy: -553.460818 where: bonds (distance) C4'-P energy: -125.191 bonds (distance) P-C4' energy: -106.871 flat angles C4'-P-C4' energy: -107.936 flat angles P-C4'-P energy: -65.841 tors. eta vs tors. theta energy: -147.621 Dist. restrs. and SS energy: 88.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -1579.269194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.269194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.366617 (E_RNA) where: Base-Base interactions energy: -1112.284 where: short stacking energy: -488.984 Base-Backbone interact. energy: -1.675 local terms energy: -562.407234 where: bonds (distance) C4'-P energy: -132.324 bonds (distance) P-C4' energy: -115.528 flat angles C4'-P-C4' energy: -117.904 flat angles P-C4'-P energy: -73.538 tors. eta vs tors. theta energy: -123.114 Dist. restrs. and SS energy: 97.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -1577.115442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.115442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.661308 (E_RNA) where: Base-Base interactions energy: -1136.599 where: short stacking energy: -486.185 Base-Backbone interact. energy: -0.577 local terms energy: -517.485649 where: bonds (distance) C4'-P energy: -96.123 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -129.074 flat angles P-C4'-P energy: -54.834 tors. eta vs tors. theta energy: -127.169 Dist. restrs. and SS energy: 77.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -1316.327335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.327335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.712161 (E_RNA) where: Base-Base interactions energy: -920.720 where: short stacking energy: -412.391 Base-Backbone interact. energy: -0.869 local terms energy: -504.122716 where: bonds (distance) C4'-P energy: -104.630 bonds (distance) P-C4' energy: -144.475 flat angles C4'-P-C4' energy: -102.921 flat angles P-C4'-P energy: -55.206 tors. eta vs tors. theta energy: -96.891 Dist. restrs. and SS energy: 109.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1155.583860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.583860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.690350 (E_RNA) where: Base-Base interactions energy: -776.548 where: short stacking energy: -373.184 Base-Backbone interact. energy: 1.958 local terms energy: -488.100636 where: bonds (distance) C4'-P energy: -98.762 bonds (distance) P-C4' energy: -113.051 flat angles C4'-P-C4' energy: -116.023 flat angles P-C4'-P energy: -76.664 tors. eta vs tors. theta energy: -83.600 Dist. restrs. and SS energy: 107.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2097.170201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.170201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.858714 (E_RNA) where: Base-Base interactions energy: -1457.392 where: short stacking energy: -669.277 Base-Backbone interact. energy: -3.561 local terms energy: -707.904968 where: bonds (distance) C4'-P energy: -142.552 bonds (distance) P-C4' energy: -135.640 flat angles C4'-P-C4' energy: -150.194 flat angles P-C4'-P energy: -116.121 tors. eta vs tors. theta energy: -163.398 Dist. restrs. and SS energy: 71.689 (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: 4 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -1927.504237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.504237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.396768 (E_RNA) where: Base-Base interactions energy: -1327.847 where: short stacking energy: -589.161 Base-Backbone interact. energy: -2.372 local terms energy: -686.177773 where: bonds (distance) C4'-P energy: -140.564 bonds (distance) P-C4' energy: -143.659 flat angles C4'-P-C4' energy: -155.067 flat angles P-C4'-P energy: -76.622 tors. eta vs tors. theta energy: -170.266 Dist. restrs. and SS energy: 88.893 (S_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: 1.028571 Total energy: -1880.287652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.287652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.232355 (E_RNA) where: Base-Base interactions energy: -1297.443 where: short stacking energy: -595.279 Base-Backbone interact. energy: -1.830 local terms energy: -655.959910 where: bonds (distance) C4'-P energy: -125.664 bonds (distance) P-C4' energy: -128.288 flat angles C4'-P-C4' energy: -139.301 flat angles P-C4'-P energy: -85.250 tors. eta vs tors. theta energy: -177.457 Dist. restrs. and SS energy: 74.945 (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: 1 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -1701.522153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.522153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.850380 (E_RNA) where: Base-Base interactions energy: -1200.050 where: short stacking energy: -542.712 Base-Backbone interact. energy: 1.554 local terms energy: -590.354045 where: bonds (distance) C4'-P energy: -120.699 bonds (distance) P-C4' energy: -124.536 flat angles C4'-P-C4' energy: -115.858 flat angles P-C4'-P energy: -84.430 tors. eta vs tors. theta energy: -144.830 Dist. restrs. and SS energy: 87.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -1643.583792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.583792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.463414 (E_RNA) where: Base-Base interactions energy: -1131.185 where: short stacking energy: -498.142 Base-Backbone interact. energy: -2.757 local terms energy: -591.521982 where: bonds (distance) C4'-P energy: -133.264 bonds (distance) P-C4' energy: -115.206 flat angles C4'-P-C4' energy: -123.338 flat angles P-C4'-P energy: -89.273 tors. eta vs tors. theta energy: -130.442 Dist. restrs. and SS energy: 81.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -1472.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.580549 (E_RNA) where: Base-Base interactions energy: -1032.927 where: short stacking energy: -467.249 Base-Backbone interact. energy: 0.906 local terms energy: -551.559286 where: bonds (distance) C4'-P energy: -124.449 bonds (distance) P-C4' energy: -122.388 flat angles C4'-P-C4' energy: -127.752 flat angles P-C4'-P energy: -61.290 tors. eta vs tors. theta energy: -115.680 Dist. restrs. and SS energy: 111.312 (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: 122 Temperature: 1.285714 Total energy: -1348.768174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.111983 (E_RNA) where: Base-Base interactions energy: -997.252 where: short stacking energy: -444.753 Base-Backbone interact. energy: 0.756 local terms energy: -463.616008 where: bonds (distance) C4'-P energy: -74.019 bonds (distance) P-C4' energy: -121.192 flat angles C4'-P-C4' energy: -100.263 flat angles P-C4'-P energy: -58.238 tors. eta vs tors. theta energy: -109.904 Dist. restrs. and SS energy: 111.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1155.490527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.490527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.029598 (E_RNA) where: Base-Base interactions energy: -801.818 where: short stacking energy: -383.994 Base-Backbone interact. energy: 2.049 local terms energy: -468.260488 where: bonds (distance) C4'-P energy: -88.363 bonds (distance) P-C4' energy: -118.988 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -83.449 Dist. restrs. and SS energy: 112.539 (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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2024.056572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.056572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.116824 (E_RNA) where: Base-Base interactions energy: -1419.467 where: short stacking energy: -627.730 Base-Backbone interact. energy: -0.169 local terms energy: -684.480434 where: bonds (distance) C4'-P energy: -140.653 bonds (distance) P-C4' energy: -131.706 flat angles C4'-P-C4' energy: -152.107 flat angles P-C4'-P energy: -91.683 tors. eta vs tors. theta energy: -168.331 Dist. restrs. and SS energy: 80.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -1951.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.983854 (E_RNA) where: Base-Base interactions energy: -1329.286 where: short stacking energy: -613.388 Base-Backbone interact. energy: -4.573 local terms energy: -704.124556 where: bonds (distance) C4'-P energy: -148.669 bonds (distance) P-C4' energy: -136.982 flat angles C4'-P-C4' energy: -143.381 flat angles P-C4'-P energy: -102.359 tors. eta vs tors. theta energy: -172.733 Dist. restrs. and SS energy: 86.086 (S_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: 1.028571 Total energy: -1865.564643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.564643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.714340 (E_RNA) where: Base-Base interactions energy: -1290.756 where: short stacking energy: -616.673 Base-Backbone interact. energy: -3.184 local terms energy: -654.773777 where: bonds (distance) C4'-P energy: -108.960 bonds (distance) P-C4' energy: -145.708 flat angles C4'-P-C4' energy: -152.782 flat angles P-C4'-P energy: -82.109 tors. eta vs tors. theta energy: -165.215 Dist. restrs. and SS energy: 83.150 (S_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: 1.092857 Total energy: -1749.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.082085 (E_RNA) where: Base-Base interactions energy: -1213.273 where: short stacking energy: -539.285 Base-Backbone interact. energy: -1.598 local terms energy: -606.211285 where: bonds (distance) C4'-P energy: -118.831 bonds (distance) P-C4' energy: -114.718 flat angles C4'-P-C4' energy: -144.727 flat angles P-C4'-P energy: -78.457 tors. eta vs tors. theta energy: -149.479 Dist. restrs. and SS energy: 71.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -1631.356054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.356054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.338518 (E_RNA) where: Base-Base interactions energy: -1117.515 where: short stacking energy: -487.765 Base-Backbone interact. energy: 2.783 local terms energy: -599.607127 where: bonds (distance) C4'-P energy: -127.776 bonds (distance) P-C4' energy: -131.453 flat angles C4'-P-C4' energy: -119.981 flat angles P-C4'-P energy: -80.312 tors. eta vs tors. theta energy: -140.085 Dist. restrs. and SS energy: 82.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -1453.986124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.986124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.574712 (E_RNA) where: Base-Base interactions energy: -1025.426 where: short stacking energy: -461.305 Base-Backbone interact. energy: -2.463 local terms energy: -519.685628 where: bonds (distance) C4'-P energy: -117.175 bonds (distance) P-C4' energy: -116.527 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -76.771 tors. eta vs tors. theta energy: -92.050 Dist. restrs. and SS energy: 93.589 (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: 3 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -1337.118694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1337.118694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.208880 (E_RNA) where: Base-Base interactions energy: -922.676 where: short stacking energy: -401.664 Base-Backbone interact. energy: 0.997 local terms energy: -525.529992 where: bonds (distance) C4'-P energy: -95.058 bonds (distance) P-C4' energy: -133.647 flat angles C4'-P-C4' energy: -128.372 flat angles P-C4'-P energy: -66.756 tors. eta vs tors. theta energy: -101.697 Dist. restrs. and SS energy: 110.090 (S_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: 123 Temperature: 1.350000 Total energy: -1133.086817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.086817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.014324 (E_RNA) where: Base-Base interactions energy: -783.910 where: short stacking energy: -359.905 Base-Backbone interact. energy: -1.944 local terms energy: -439.160635 where: bonds (distance) C4'-P energy: -108.557 bonds (distance) P-C4' energy: -109.473 flat angles C4'-P-C4' energy: -111.410 flat angles P-C4'-P energy: -38.900 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 91.928 (S_DIST_RNA) chem. 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: -2066.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.297403 (E_RNA) where: Base-Base interactions energy: -1424.997 where: short stacking energy: -635.972 Base-Backbone interact. energy: -1.703 local terms energy: -714.597246 where: bonds (distance) C4'-P energy: -143.602 bonds (distance) P-C4' energy: -134.806 flat angles C4'-P-C4' energy: -149.887 flat angles P-C4'-P energy: -102.038 tors. eta vs tors. theta energy: -184.264 Dist. restrs. and SS energy: 74.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -1970.153688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.153688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.008269 (E_RNA) where: Base-Base interactions energy: -1349.122 where: short stacking energy: -647.734 Base-Backbone interact. energy: -2.401 local terms energy: -709.485470 where: bonds (distance) C4'-P energy: -132.025 bonds (distance) P-C4' energy: -160.015 flat angles C4'-P-C4' energy: -150.098 flat angles P-C4'-P energy: -85.282 tors. eta vs tors. theta energy: -182.065 Dist. restrs. and SS energy: 90.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -1852.999373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.999373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.746413 (E_RNA) where: Base-Base interactions energy: -1307.579 where: short stacking energy: -580.563 Base-Backbone interact. energy: -1.591 local terms energy: -624.576428 where: bonds (distance) C4'-P energy: -103.144 bonds (distance) P-C4' energy: -133.907 flat angles C4'-P-C4' energy: -143.023 flat angles P-C4'-P energy: -85.528 tors. eta vs tors. theta energy: -158.975 Dist. restrs. and SS energy: 80.747 (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: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -1709.270619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.270619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.897362 (E_RNA) where: Base-Base interactions energy: -1173.833 where: short stacking energy: -520.965 Base-Backbone interact. energy: 0.364 local terms energy: -611.428631 where: bonds (distance) C4'-P energy: -121.290 bonds (distance) P-C4' energy: -149.730 flat angles C4'-P-C4' energy: -126.484 flat angles P-C4'-P energy: -70.382 tors. eta vs tors. theta energy: -143.543 Dist. restrs. and SS energy: 75.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -1679.984816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.984816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.058917 (E_RNA) where: Base-Base interactions energy: -1166.887 where: short stacking energy: -532.143 Base-Backbone interact. energy: 1.836 local terms energy: -597.008211 where: bonds (distance) C4'-P energy: -110.020 bonds (distance) P-C4' energy: -129.469 flat angles C4'-P-C4' energy: -133.643 flat angles P-C4'-P energy: -80.270 tors. eta vs tors. theta energy: -143.606 Dist. restrs. and SS energy: 82.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -1460.689596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.689596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.030454 (E_RNA) where: Base-Base interactions energy: -1018.570 where: short stacking energy: -470.247 Base-Backbone interact. energy: -0.171 local terms energy: -538.289108 where: bonds (distance) C4'-P energy: -106.437 bonds (distance) P-C4' energy: -111.835 flat angles C4'-P-C4' energy: -124.778 flat angles P-C4'-P energy: -82.054 tors. eta vs tors. theta energy: -113.185 Dist. restrs. and SS energy: 96.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -1273.122359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.122359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1379.063464 (E_RNA) where: Base-Base interactions energy: -887.375 where: short stacking energy: -400.738 Base-Backbone interact. energy: 2.267 local terms energy: -493.955809 where: bonds (distance) C4'-P energy: -103.078 bonds (distance) P-C4' energy: -105.693 flat angles C4'-P-C4' energy: -118.373 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -102.867 Dist. restrs. and SS energy: 105.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1145.913438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.913438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.733979 (E_RNA) where: Base-Base interactions energy: -786.381 where: short stacking energy: -355.582 Base-Backbone interact. energy: -0.841 local terms energy: -444.512628 where: bonds (distance) C4'-P energy: -88.638 bonds (distance) P-C4' energy: -112.015 flat angles C4'-P-C4' energy: -119.333 flat angles P-C4'-P energy: -53.893 tors. eta vs tors. theta energy: -70.633 Dist. restrs. and SS energy: 85.821 (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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2054.738463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.738463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.091399 (E_RNA) where: Base-Base interactions energy: -1407.248 where: short stacking energy: -634.352 Base-Backbone interact. energy: -0.421 local terms energy: -725.422430 where: bonds (distance) C4'-P energy: -148.632 bonds (distance) P-C4' energy: -148.657 flat angles C4'-P-C4' energy: -143.376 flat angles P-C4'-P energy: -115.487 tors. eta vs tors. theta energy: -169.271 Dist. restrs. and SS energy: 78.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -1946.600506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.600506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.118050 (E_RNA) where: Base-Base interactions energy: -1341.362 where: short stacking energy: -649.286 Base-Backbone interact. energy: -2.220 local terms energy: -690.536014 where: bonds (distance) C4'-P energy: -126.781 bonds (distance) P-C4' energy: -151.058 flat angles C4'-P-C4' energy: -152.631 flat angles P-C4'-P energy: -87.100 tors. eta vs tors. theta energy: -172.966 Dist. restrs. and SS energy: 87.518 (S_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: 125 Temperature: 1.028571 Total energy: -1872.526490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.526490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.658557 (E_RNA) where: Base-Base interactions energy: -1283.526 where: short stacking energy: -558.805 Base-Backbone interact. energy: -4.772 local terms energy: -665.361307 where: bonds (distance) C4'-P energy: -130.394 bonds (distance) P-C4' energy: -137.580 flat angles C4'-P-C4' energy: -143.852 flat angles P-C4'-P energy: -89.524 tors. eta vs tors. theta energy: -164.010 Dist. restrs. and SS energy: 81.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -1764.672917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.672917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.391971 (E_RNA) where: Base-Base interactions energy: -1258.915 where: short stacking energy: -573.964 Base-Backbone interact. energy: -2.550 local terms energy: -584.927347 where: bonds (distance) C4'-P energy: -106.850 bonds (distance) P-C4' energy: -101.714 flat angles C4'-P-C4' energy: -134.533 flat angles P-C4'-P energy: -83.589 tors. eta vs tors. theta energy: -158.240 Dist. restrs. and SS energy: 81.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -1610.329017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.329017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.248375 (E_RNA) where: Base-Base interactions energy: -1122.141 where: short stacking energy: -524.583 Base-Backbone interact. energy: 0.554 local terms energy: -579.661675 where: bonds (distance) C4'-P energy: -116.543 bonds (distance) P-C4' energy: -114.323 flat angles C4'-P-C4' energy: -134.417 flat angles P-C4'-P energy: -76.650 tors. eta vs tors. theta energy: -137.728 Dist. restrs. and SS energy: 90.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -1538.501727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.501727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.055643 (E_RNA) where: Base-Base interactions energy: -1120.097 where: short stacking energy: -513.509 Base-Backbone interact. energy: 2.454 local terms energy: -528.412698 where: bonds (distance) C4'-P energy: -122.044 bonds (distance) P-C4' energy: -98.220 flat angles C4'-P-C4' energy: -118.979 flat angles P-C4'-P energy: -66.470 tors. eta vs tors. theta energy: -122.699 Dist. restrs. and SS energy: 107.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -1267.009274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.009274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.073903 (E_RNA) where: Base-Base interactions energy: -910.352 where: short stacking energy: -414.499 Base-Backbone interact. energy: -4.012 local terms energy: -470.709629 where: bonds (distance) C4'-P energy: -98.864 bonds (distance) P-C4' energy: -104.830 flat angles C4'-P-C4' energy: -129.479 flat angles P-C4'-P energy: -46.610 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 118.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1203.468832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.468832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.549890 (E_RNA) where: Base-Base interactions energy: -809.654 where: short stacking energy: -379.494 Base-Backbone interact. energy: 0.726 local terms energy: -476.621635 where: bonds (distance) C4'-P energy: -97.745 bonds (distance) P-C4' energy: -113.503 flat angles C4'-P-C4' energy: -109.609 flat angles P-C4'-P energy: -69.383 tors. eta vs tors. theta energy: -86.382 Dist. restrs. and SS energy: 82.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2029.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.698716 (E_RNA) where: Base-Base interactions energy: -1391.797 where: short stacking energy: -609.823 Base-Backbone interact. energy: -1.125 local terms energy: -715.776643 where: bonds (distance) C4'-P energy: -132.798 bonds (distance) P-C4' energy: -144.386 flat angles C4'-P-C4' energy: -162.952 flat angles P-C4'-P energy: -98.241 tors. eta vs tors. theta energy: -177.400 Dist. restrs. and SS energy: 79.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -1918.028124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.028124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.522189 (E_RNA) where: Base-Base interactions energy: -1319.163 where: short stacking energy: -618.997 Base-Backbone interact. energy: -2.354 local terms energy: -687.004524 where: bonds (distance) C4'-P energy: -134.520 bonds (distance) P-C4' energy: -142.148 flat angles C4'-P-C4' energy: -144.563 flat angles P-C4'-P energy: -88.579 tors. eta vs tors. theta energy: -177.194 Dist. restrs. and SS energy: 90.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -1878.931646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.931646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.990509 (E_RNA) where: Base-Base interactions energy: -1314.516 where: short stacking energy: -575.762 Base-Backbone interact. energy: -4.583 local terms energy: -642.892467 where: bonds (distance) C4'-P energy: -134.124 bonds (distance) P-C4' energy: -126.077 flat angles C4'-P-C4' energy: -137.432 flat angles P-C4'-P energy: -78.739 tors. eta vs tors. theta energy: -166.521 Dist. restrs. and SS energy: 83.059 (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: 1 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -1778.989716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.989716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.383301 (E_RNA) where: Base-Base interactions energy: -1232.992 where: short stacking energy: -557.300 Base-Backbone interact. energy: -1.933 local terms energy: -630.458431 where: bonds (distance) C4'-P energy: -123.779 bonds (distance) P-C4' energy: -135.869 flat angles C4'-P-C4' energy: -131.260 flat angles P-C4'-P energy: -80.594 tors. eta vs tors. theta energy: -158.957 Dist. restrs. and SS energy: 86.394 (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: 2 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -1545.272796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.272796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.566550 (E_RNA) where: Base-Base interactions energy: -1084.705 where: short stacking energy: -482.024 Base-Backbone interact. energy: -2.297 local terms energy: -563.564415 where: bonds (distance) C4'-P energy: -127.115 bonds (distance) P-C4' energy: -106.577 flat angles C4'-P-C4' energy: -122.042 flat angles P-C4'-P energy: -76.278 tors. eta vs tors. theta energy: -131.552 Dist. restrs. and SS energy: 105.294 (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: 5 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -1537.741368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.741368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.188276 (E_RNA) where: Base-Base interactions energy: -1081.377 where: short stacking energy: -500.906 Base-Backbone interact. energy: 5.898 local terms energy: -556.708959 where: bonds (distance) C4'-P energy: -112.961 bonds (distance) P-C4' energy: -119.312 flat angles C4'-P-C4' energy: -133.685 flat angles P-C4'-P energy: -68.505 tors. eta vs tors. theta energy: -122.245 Dist. restrs. and SS energy: 94.447 (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: 3 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -1252.582068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.582068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.991011 (E_RNA) where: Base-Base interactions energy: -865.214 where: short stacking energy: -398.323 Base-Backbone interact. energy: 0.309 local terms energy: -495.086446 where: bonds (distance) C4'-P energy: -98.313 bonds (distance) P-C4' energy: -95.999 flat angles C4'-P-C4' energy: -133.125 flat angles P-C4'-P energy: -65.373 tors. eta vs tors. theta energy: -102.277 Dist. restrs. and SS energy: 107.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1234.366121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1234.366121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.541944 (E_RNA) where: Base-Base interactions energy: -847.190 where: short stacking energy: -386.438 Base-Backbone interact. energy: -2.214 local terms energy: -470.138585 where: bonds (distance) C4'-P energy: -92.368 bonds (distance) P-C4' energy: -113.358 flat angles C4'-P-C4' energy: -107.064 flat angles P-C4'-P energy: -59.017 tors. eta vs tors. theta energy: -98.332 Dist. restrs. and SS energy: 85.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2063.775112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.775112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.405019 (E_RNA) where: Base-Base interactions energy: -1422.215 where: short stacking energy: -624.698 Base-Backbone interact. energy: 1.312 local terms energy: -724.501567 where: bonds (distance) C4'-P energy: -136.530 bonds (distance) P-C4' energy: -150.216 flat angles C4'-P-C4' energy: -162.153 flat angles P-C4'-P energy: -96.963 tors. eta vs tors. theta energy: -178.639 Dist. restrs. and SS energy: 81.630 (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: 4 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -1926.384287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.384287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.989989 (E_RNA) where: Base-Base interactions energy: -1339.907 where: short stacking energy: -617.544 Base-Backbone interact. energy: -1.050 local terms energy: -676.032880 where: bonds (distance) C4'-P energy: -127.220 bonds (distance) P-C4' energy: -153.734 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -90.704 tors. eta vs tors. theta energy: -169.213 Dist. restrs. and SS energy: 90.606 (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: 7 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -1881.544078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.544078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.083428 (E_RNA) where: Base-Base interactions energy: -1272.344 where: short stacking energy: -586.551 Base-Backbone interact. energy: -0.802 local terms energy: -681.936966 where: bonds (distance) C4'-P energy: -132.740 bonds (distance) P-C4' energy: -148.180 flat angles C4'-P-C4' energy: -142.848 flat angles P-C4'-P energy: -96.781 tors. eta vs tors. theta energy: -161.387 Dist. restrs. and SS energy: 73.539 (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: 1 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -1750.295289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.295289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.849811 (E_RNA) where: Base-Base interactions energy: -1204.196 where: short stacking energy: -546.992 Base-Backbone interact. energy: 1.922 local terms energy: -638.575978 where: bonds (distance) C4'-P energy: -139.356 bonds (distance) P-C4' energy: -123.661 flat angles C4'-P-C4' energy: -149.600 flat angles P-C4'-P energy: -69.014 tors. eta vs tors. theta energy: -156.945 Dist. restrs. and SS energy: 90.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -1530.116107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.116107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.293503 (E_RNA) where: Base-Base interactions energy: -1062.652 where: short stacking energy: -483.869 Base-Backbone interact. energy: -0.472 local terms energy: -579.169735 where: bonds (distance) C4'-P energy: -131.870 bonds (distance) P-C4' energy: -129.440 flat angles C4'-P-C4' energy: -120.659 flat angles P-C4'-P energy: -81.789 tors. eta vs tors. theta energy: -115.412 Dist. restrs. and SS energy: 112.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -1525.911239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.911239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.093528 (E_RNA) where: Base-Base interactions energy: -1061.308 where: short stacking energy: -456.317 Base-Backbone interact. energy: -1.241 local terms energy: -562.543933 where: bonds (distance) C4'-P energy: -129.236 bonds (distance) P-C4' energy: -124.962 flat angles C4'-P-C4' energy: -127.870 flat angles P-C4'-P energy: -64.439 tors. eta vs tors. theta energy: -116.037 Dist. restrs. and SS energy: 99.182 (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: 3 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -1227.766725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.766725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.002137 (E_RNA) where: Base-Base interactions energy: -846.004 where: short stacking energy: -393.451 Base-Backbone interact. energy: -2.608 local terms energy: -480.389939 where: bonds (distance) C4'-P energy: -82.875 bonds (distance) P-C4' energy: -120.886 flat angles C4'-P-C4' energy: -116.135 flat angles P-C4'-P energy: -65.712 tors. eta vs tors. theta energy: -94.781 Dist. restrs. and SS energy: 101.235 (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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1223.730404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.730404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.372696 (E_RNA) where: Base-Base interactions energy: -847.811 where: short stacking energy: -422.305 Base-Backbone interact. energy: 6.841 local terms energy: -480.403013 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -107.046 flat angles C4'-P-C4' energy: -97.095 flat angles P-C4'-P energy: -73.987 tors. eta vs tors. theta energy: -77.563 Dist. restrs. and SS energy: 97.642 (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: 128 Temperature: 0.900000 Total energy: -2056.590126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.590126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.542493 (E_RNA) where: Base-Base interactions energy: -1415.012 where: short stacking energy: -638.845 Base-Backbone interact. energy: -1.929 local terms energy: -716.601088 where: bonds (distance) C4'-P energy: -137.353 bonds (distance) P-C4' energy: -156.058 flat angles C4'-P-C4' energy: -153.941 flat angles P-C4'-P energy: -94.157 tors. eta vs tors. theta energy: -175.093 Dist. restrs. and SS energy: 76.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -1950.323914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.323914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.042935 (E_RNA) where: Base-Base interactions energy: -1317.611 where: short stacking energy: -609.132 Base-Backbone interact. energy: -1.952 local terms energy: -725.480582 where: bonds (distance) C4'-P energy: -146.370 bonds (distance) P-C4' energy: -139.409 flat angles C4'-P-C4' energy: -153.524 flat angles P-C4'-P energy: -117.077 tors. eta vs tors. theta energy: -169.101 Dist. restrs. and SS energy: 94.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -1888.482144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.482144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.661416 (E_RNA) where: Base-Base interactions energy: -1311.491 where: short stacking energy: -596.784 Base-Backbone interact. energy: 3.078 local terms energy: -659.248823 where: bonds (distance) C4'-P energy: -125.073 bonds (distance) P-C4' energy: -137.258 flat angles C4'-P-C4' energy: -143.275 flat angles P-C4'-P energy: -89.778 tors. eta vs tors. theta energy: -163.864 Dist. restrs. and SS energy: 79.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -1739.377745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.377745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.066953 (E_RNA) where: Base-Base interactions energy: -1192.714 where: short stacking energy: -575.029 Base-Backbone interact. energy: -3.988 local terms energy: -624.365049 where: bonds (distance) C4'-P energy: -121.251 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -130.267 flat angles P-C4'-P energy: -78.543 tors. eta vs tors. theta energy: -172.284 Dist. restrs. and SS energy: 81.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -1524.506400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.506400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.188882 (E_RNA) where: Base-Base interactions energy: -1062.404 where: short stacking energy: -470.842 Base-Backbone interact. energy: -3.044 local terms energy: -554.740970 where: bonds (distance) C4'-P energy: -110.603 bonds (distance) P-C4' energy: -127.635 flat angles C4'-P-C4' energy: -109.092 flat angles P-C4'-P energy: -88.305 tors. eta vs tors. theta energy: -119.107 Dist. restrs. and SS energy: 95.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -1480.590294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.590294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.206153 (E_RNA) where: Base-Base interactions energy: -1025.653 where: short stacking energy: -487.426 Base-Backbone interact. energy: -1.083 local terms energy: -542.470737 where: bonds (distance) C4'-P energy: -105.719 bonds (distance) P-C4' energy: -130.258 flat angles C4'-P-C4' energy: -117.244 flat angles P-C4'-P energy: -60.706 tors. eta vs tors. theta energy: -128.543 Dist. restrs. and SS energy: 88.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -1246.811677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.811677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.535072 (E_RNA) where: Base-Base interactions energy: -868.271 where: short stacking energy: -383.413 Base-Backbone interact. energy: -3.858 local terms energy: -484.405662 where: bonds (distance) C4'-P energy: -114.248 bonds (distance) P-C4' energy: -113.963 flat angles C4'-P-C4' energy: -121.844 flat angles P-C4'-P energy: -54.186 tors. eta vs tors. theta energy: -80.164 Dist. restrs. and SS energy: 109.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1162.035172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.035172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.149004 (E_RNA) where: Base-Base interactions energy: -805.543 where: short stacking energy: -389.318 Base-Backbone interact. energy: -1.840 local terms energy: -461.766154 where: bonds (distance) C4'-P energy: -103.221 bonds (distance) P-C4' energy: -108.724 flat angles C4'-P-C4' energy: -126.542 flat angles P-C4'-P energy: -55.309 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 107.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2049.685670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.685670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.256221 (E_RNA) where: Base-Base interactions energy: -1414.812 where: short stacking energy: -651.092 Base-Backbone interact. energy: 0.755 local terms energy: -712.198990 where: bonds (distance) C4'-P energy: -139.963 bonds (distance) P-C4' energy: -147.199 flat angles C4'-P-C4' energy: -156.740 flat angles P-C4'-P energy: -98.533 tors. eta vs tors. theta energy: -169.764 Dist. restrs. and SS energy: 76.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -1924.906981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.906981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.771660 (E_RNA) where: Base-Base interactions energy: -1327.400 where: short stacking energy: -628.142 Base-Backbone interact. energy: -0.908 local terms energy: -685.463835 where: bonds (distance) C4'-P energy: -142.534 bonds (distance) P-C4' energy: -127.567 flat angles C4'-P-C4' energy: -153.420 flat angles P-C4'-P energy: -87.948 tors. eta vs tors. theta energy: -173.995 Dist. restrs. and SS energy: 88.865 (S_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: 129 Temperature: 1.028571 Total energy: -1927.012106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.012106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.805492 (E_RNA) where: Base-Base interactions energy: -1353.978 where: short stacking energy: -606.354 Base-Backbone interact. energy: -0.426 local terms energy: -650.400974 where: bonds (distance) C4'-P energy: -124.644 bonds (distance) P-C4' energy: -131.350 flat angles C4'-P-C4' energy: -142.858 flat angles P-C4'-P energy: -86.169 tors. eta vs tors. theta energy: -165.380 Dist. restrs. and SS energy: 77.793 (S_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: 129 Temperature: 1.092857 Total energy: -1757.497715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.497715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.225215 (E_RNA) where: Base-Base interactions energy: -1197.949 where: short stacking energy: -561.859 Base-Backbone interact. energy: 1.357 local terms energy: -648.633188 where: bonds (distance) C4'-P energy: -119.053 bonds (distance) P-C4' energy: -138.633 flat angles C4'-P-C4' energy: -141.865 flat angles P-C4'-P energy: -89.016 tors. eta vs tors. theta energy: -160.066 Dist. restrs. and SS energy: 87.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -1559.174516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.174516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.964996 (E_RNA) where: Base-Base interactions energy: -1092.701 where: short stacking energy: -487.674 Base-Backbone interact. energy: 5.023 local terms energy: -553.287442 where: bonds (distance) C4'-P energy: -126.029 bonds (distance) P-C4' energy: -126.880 flat angles C4'-P-C4' energy: -114.854 flat angles P-C4'-P energy: -65.446 tors. eta vs tors. theta energy: -120.079 Dist. restrs. and SS energy: 81.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -1552.717376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.717376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.953268 (E_RNA) where: Base-Base interactions energy: -1084.264 where: short stacking energy: -463.767 Base-Backbone interact. energy: -5.391 local terms energy: -552.298672 where: bonds (distance) C4'-P energy: -120.615 bonds (distance) P-C4' energy: -131.983 flat angles C4'-P-C4' energy: -104.690 flat angles P-C4'-P energy: -69.985 tors. eta vs tors. theta energy: -125.025 Dist. restrs. and SS energy: 89.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -1273.284987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1273.284987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.639250 (E_RNA) where: Base-Base interactions energy: -918.023 where: short stacking energy: -398.903 Base-Backbone interact. energy: -2.722 local terms energy: -462.893957 where: bonds (distance) C4'-P energy: -110.861 bonds (distance) P-C4' energy: -125.242 flat angles C4'-P-C4' energy: -102.540 flat angles P-C4'-P energy: -41.460 tors. eta vs tors. theta energy: -82.792 Dist. restrs. and SS energy: 110.354 (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: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1151.535848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.535848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.843967 (E_RNA) where: Base-Base interactions energy: -785.267 where: short stacking energy: -360.249 Base-Backbone interact. energy: -2.301 local terms energy: -487.275876 where: bonds (distance) C4'-P energy: -113.883 bonds (distance) P-C4' energy: -101.415 flat angles C4'-P-C4' energy: -116.703 flat angles P-C4'-P energy: -77.778 tors. eta vs tors. theta energy: -77.496 Dist. restrs. and SS energy: 123.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2021.220667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.220667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.078695 (E_RNA) where: Base-Base interactions energy: -1383.960 where: short stacking energy: -614.647 Base-Backbone interact. energy: 0.191 local terms energy: -714.309851 where: bonds (distance) C4'-P energy: -135.697 bonds (distance) P-C4' energy: -159.164 flat angles C4'-P-C4' energy: -162.153 flat angles P-C4'-P energy: -97.286 tors. eta vs tors. theta energy: -160.009 Dist. restrs. and SS energy: 76.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -1915.134627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.134627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.778810 (E_RNA) where: Base-Base interactions energy: -1314.341 where: short stacking energy: -626.379 Base-Backbone interact. energy: -1.589 local terms energy: -679.848503 where: bonds (distance) C4'-P energy: -129.282 bonds (distance) P-C4' energy: -139.514 flat angles C4'-P-C4' energy: -154.156 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 80.644 (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: 7 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -1852.224141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.224141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.762618 (E_RNA) where: Base-Base interactions energy: -1289.743 where: short stacking energy: -541.440 Base-Backbone interact. energy: -1.695 local terms energy: -635.325522 where: bonds (distance) C4'-P energy: -117.650 bonds (distance) P-C4' energy: -134.980 flat angles C4'-P-C4' energy: -130.978 flat angles P-C4'-P energy: -89.419 tors. eta vs tors. theta energy: -162.299 Dist. restrs. and SS energy: 74.538 (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: 1 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -1778.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.116846 (E_RNA) where: Base-Base interactions energy: -1246.290 where: short stacking energy: -589.817 Base-Backbone interact. energy: 2.705 local terms energy: -616.531448 where: bonds (distance) C4'-P energy: -121.311 bonds (distance) P-C4' energy: -115.777 flat angles C4'-P-C4' energy: -144.004 flat angles P-C4'-P energy: -76.829 tors. eta vs tors. theta energy: -158.611 Dist. restrs. and SS energy: 81.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -1614.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.027914 (E_RNA) where: Base-Base interactions energy: -1121.108 where: short stacking energy: -513.738 Base-Backbone interact. energy: -0.857 local terms energy: -574.062502 where: bonds (distance) C4'-P energy: -122.222 bonds (distance) P-C4' energy: -113.367 flat angles C4'-P-C4' energy: -135.128 flat angles P-C4'-P energy: -78.672 tors. eta vs tors. theta energy: -124.673 Dist. restrs. and SS energy: 81.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -1495.403817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.403817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.552816 (E_RNA) where: Base-Base interactions energy: -1033.452 where: short stacking energy: -457.737 Base-Backbone interact. energy: -2.720 local terms energy: -544.380448 where: bonds (distance) C4'-P energy: -118.837 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -117.763 flat angles P-C4'-P energy: -58.765 tors. eta vs tors. theta energy: -115.602 Dist. restrs. and SS energy: 85.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -1287.436811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.436811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.198300 (E_RNA) where: Base-Base interactions energy: -882.414 where: short stacking energy: -416.756 Base-Backbone interact. energy: -2.156 local terms energy: -503.628307 where: bonds (distance) C4'-P energy: -101.648 bonds (distance) P-C4' energy: -126.433 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -59.711 tors. eta vs tors. theta energy: -89.340 Dist. restrs. and SS energy: 100.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1187.167005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.167005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.025411 (E_RNA) where: Base-Base interactions energy: -785.719 where: short stacking energy: -360.660 Base-Backbone interact. energy: 3.528 local terms energy: -490.834381 where: bonds (distance) C4'-P energy: -116.107 bonds (distance) P-C4' energy: -107.309 flat angles C4'-P-C4' energy: -117.173 flat angles P-C4'-P energy: -57.006 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 85.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2019.626833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.626833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.115661 (E_RNA) where: Base-Base interactions energy: -1391.370 where: short stacking energy: -617.870 Base-Backbone interact. energy: -2.281 local terms energy: -699.465501 where: bonds (distance) C4'-P energy: -146.084 bonds (distance) P-C4' energy: -139.602 flat angles C4'-P-C4' energy: -143.519 flat angles P-C4'-P energy: -104.232 tors. eta vs tors. theta energy: -166.028 Dist. restrs. and SS energy: 73.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -1921.521922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.521922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.390580 (E_RNA) where: Base-Base interactions energy: -1309.899 where: short stacking energy: -596.275 Base-Backbone interact. energy: 0.654 local terms energy: -699.145937 where: bonds (distance) C4'-P energy: -128.755 bonds (distance) P-C4' energy: -132.693 flat angles C4'-P-C4' energy: -164.359 flat angles P-C4'-P energy: -98.784 tors. eta vs tors. theta energy: -174.554 Dist. restrs. and SS energy: 86.869 (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: 7 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -1886.956852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.956852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.641276 (E_RNA) where: Base-Base interactions energy: -1311.529 where: short stacking energy: -579.757 Base-Backbone interact. energy: 1.120 local terms energy: -659.231825 where: bonds (distance) C4'-P energy: -114.036 bonds (distance) P-C4' energy: -139.563 flat angles C4'-P-C4' energy: -142.112 flat angles P-C4'-P energy: -91.224 tors. eta vs tors. theta energy: -172.296 Dist. restrs. and SS energy: 82.684 (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: 131 Temperature: 1.092857 Total energy: -1734.237573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.237573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.896767 (E_RNA) where: Base-Base interactions energy: -1215.088 where: short stacking energy: -580.825 Base-Backbone interact. energy: -1.814 local terms energy: -594.994961 where: bonds (distance) C4'-P energy: -102.134 bonds (distance) P-C4' energy: -113.723 flat angles C4'-P-C4' energy: -147.033 flat angles P-C4'-P energy: -73.777 tors. eta vs tors. theta energy: -158.328 Dist. restrs. and SS energy: 77.659 (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: 131 Temperature: 1.157143 Total energy: -1637.762045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.762045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.941566 (E_RNA) where: Base-Base interactions energy: -1133.276 where: short stacking energy: -528.053 Base-Backbone interact. energy: 0.842 local terms energy: -585.508309 where: bonds (distance) C4'-P energy: -121.348 bonds (distance) P-C4' energy: -115.119 flat angles C4'-P-C4' energy: -133.117 flat angles P-C4'-P energy: -76.006 tors. eta vs tors. theta energy: -139.919 Dist. restrs. and SS energy: 80.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -1516.184981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.184981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.354186 (E_RNA) where: Base-Base interactions energy: -1066.298 where: short stacking energy: -471.634 Base-Backbone interact. energy: -3.545 local terms energy: -540.510400 where: bonds (distance) C4'-P energy: -123.005 bonds (distance) P-C4' energy: -93.448 flat angles C4'-P-C4' energy: -120.903 flat angles P-C4'-P energy: -73.314 tors. eta vs tors. theta energy: -129.840 Dist. restrs. and SS energy: 94.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -1306.900601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.900601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.849677 (E_RNA) where: Base-Base interactions energy: -934.288 where: short stacking energy: -411.499 Base-Backbone interact. energy: -1.693 local terms energy: -465.868176 where: bonds (distance) C4'-P energy: -86.003 bonds (distance) P-C4' energy: -117.950 flat angles C4'-P-C4' energy: -107.771 flat angles P-C4'-P energy: -56.757 tors. eta vs tors. theta energy: -97.386 Dist. restrs. and SS energy: 94.949 (S_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: 131 Temperature: 1.350000 Total energy: -1213.034547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.034547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.008279 (E_RNA) where: Base-Base interactions energy: -789.187 where: short stacking energy: -346.001 Base-Backbone interact. energy: -2.477 local terms energy: -509.344670 where: bonds (distance) C4'-P energy: -107.248 bonds (distance) P-C4' energy: -130.062 flat angles C4'-P-C4' energy: -113.056 flat angles P-C4'-P energy: -67.840 tors. eta vs tors. theta energy: -91.138 Dist. restrs. and SS energy: 87.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2044.641898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.641898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.856041 (E_RNA) where: Base-Base interactions energy: -1423.007 where: short stacking energy: -636.599 Base-Backbone interact. energy: -2.798 local terms energy: -704.050797 where: bonds (distance) C4'-P energy: -151.462 bonds (distance) P-C4' energy: -155.057 flat angles C4'-P-C4' energy: -147.320 flat angles P-C4'-P energy: -83.664 tors. eta vs tors. theta energy: -166.549 Dist. restrs. and SS energy: 85.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -1942.337878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.337878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.848262 (E_RNA) where: Base-Base interactions energy: -1343.622 where: short stacking energy: -643.973 Base-Backbone interact. energy: -2.416 local terms energy: -677.810577 where: bonds (distance) C4'-P energy: -131.319 bonds (distance) P-C4' energy: -139.350 flat angles C4'-P-C4' energy: -149.725 flat angles P-C4'-P energy: -80.195 tors. eta vs tors. theta energy: -177.222 Dist. restrs. and SS energy: 81.510 (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: 132 Temperature: 1.028571 Total energy: -1853.931102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.931102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.527470 (E_RNA) where: Base-Base interactions energy: -1298.019 where: short stacking energy: -576.187 Base-Backbone interact. energy: 1.210 local terms energy: -640.718753 where: bonds (distance) C4'-P energy: -132.665 bonds (distance) P-C4' energy: -136.857 flat angles C4'-P-C4' energy: -123.546 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -166.403 Dist. restrs. and SS energy: 83.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -1775.256506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.256506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.304183 (E_RNA) where: Base-Base interactions energy: -1227.414 where: short stacking energy: -572.261 Base-Backbone interact. energy: -1.610 local terms energy: -620.280919 where: bonds (distance) C4'-P energy: -125.580 bonds (distance) P-C4' energy: -118.324 flat angles C4'-P-C4' energy: -131.402 flat angles P-C4'-P energy: -75.477 tors. eta vs tors. theta energy: -169.498 Dist. restrs. and SS energy: 74.048 (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: 2 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -1551.475831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.475831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.161318 (E_RNA) where: Base-Base interactions energy: -1076.378 where: short stacking energy: -486.429 Base-Backbone interact. energy: -4.299 local terms energy: -555.484046 where: bonds (distance) C4'-P energy: -105.353 bonds (distance) P-C4' energy: -118.326 flat angles C4'-P-C4' energy: -128.770 flat angles P-C4'-P energy: -68.292 tors. eta vs tors. theta energy: -134.743 Dist. restrs. and SS energy: 84.685 (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: 5 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -1603.656890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.656890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.037853 (E_RNA) where: Base-Base interactions energy: -1104.064 where: short stacking energy: -485.190 Base-Backbone interact. energy: -3.756 local terms energy: -583.218001 where: bonds (distance) C4'-P energy: -102.103 bonds (distance) P-C4' energy: -118.766 flat angles C4'-P-C4' energy: -125.707 flat angles P-C4'-P energy: -84.471 tors. eta vs tors. theta energy: -152.171 Dist. restrs. and SS energy: 87.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -1299.452612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.452612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.910626 (E_RNA) where: Base-Base interactions energy: -918.156 where: short stacking energy: -428.429 Base-Backbone interact. energy: -2.256 local terms energy: -497.497891 where: bonds (distance) C4'-P energy: -102.241 bonds (distance) P-C4' energy: -111.412 flat angles C4'-P-C4' energy: -120.252 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -97.110 Dist. restrs. and SS energy: 118.458 (S_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: 132 Temperature: 1.350000 Total energy: -1210.219833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.219833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.110598 (E_RNA) where: Base-Base interactions energy: -796.426 where: short stacking energy: -394.537 Base-Backbone interact. energy: 3.651 local terms energy: -510.335632 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -118.430 flat angles C4'-P-C4' energy: -108.801 flat angles P-C4'-P energy: -72.909 tors. eta vs tors. theta energy: -88.132 Dist. restrs. and SS energy: 92.891 (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: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2047.026591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.026591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.229020 (E_RNA) where: Base-Base interactions energy: -1416.982 where: short stacking energy: -621.362 Base-Backbone interact. energy: 1.071 local terms energy: -711.317625 where: bonds (distance) C4'-P energy: -144.580 bonds (distance) P-C4' energy: -131.984 flat angles C4'-P-C4' energy: -156.342 flat angles P-C4'-P energy: -96.699 tors. eta vs tors. theta energy: -181.714 Dist. restrs. and SS energy: 80.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -1942.041868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.041868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.372563 (E_RNA) where: Base-Base interactions energy: -1344.683 where: short stacking energy: -615.709 Base-Backbone interact. energy: -2.710 local terms energy: -674.979335 where: bonds (distance) C4'-P energy: -126.483 bonds (distance) P-C4' energy: -148.602 flat angles C4'-P-C4' energy: -138.873 flat angles P-C4'-P energy: -89.317 tors. eta vs tors. theta energy: -171.704 Dist. restrs. and SS energy: 80.331 (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: 7 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -1829.910117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.910117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.157391 (E_RNA) where: Base-Base interactions energy: -1268.724 where: short stacking energy: -582.712 Base-Backbone interact. energy: -0.926 local terms energy: -637.507680 where: bonds (distance) C4'-P energy: -135.071 bonds (distance) P-C4' energy: -112.233 flat angles C4'-P-C4' energy: -145.450 flat angles P-C4'-P energy: -84.903 tors. eta vs tors. theta energy: -159.850 Dist. restrs. and SS energy: 77.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -1764.189544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.189544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.274650 (E_RNA) where: Base-Base interactions energy: -1216.051 where: short stacking energy: -560.014 Base-Backbone interact. energy: 0.871 local terms energy: -634.094914 where: bonds (distance) C4'-P energy: -118.617 bonds (distance) P-C4' energy: -145.572 flat angles C4'-P-C4' energy: -126.968 flat angles P-C4'-P energy: -73.292 tors. eta vs tors. theta energy: -169.646 Dist. restrs. and SS energy: 85.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -1524.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.908269 (E_RNA) where: Base-Base interactions energy: -1041.969 where: short stacking energy: -456.706 Base-Backbone interact. energy: -3.881 local terms energy: -565.058084 where: bonds (distance) C4'-P energy: -128.196 bonds (distance) P-C4' energy: -123.639 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -68.986 tors. eta vs tors. theta energy: -115.175 Dist. restrs. and SS energy: 86.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -1595.511760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.511760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.616409 (E_RNA) where: Base-Base interactions energy: -1142.748 where: short stacking energy: -510.908 Base-Backbone interact. energy: 3.830 local terms energy: -557.697903 where: bonds (distance) C4'-P energy: -102.646 bonds (distance) P-C4' energy: -127.154 flat angles C4'-P-C4' energy: -111.187 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -136.284 Dist. restrs. and SS energy: 101.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -1288.141881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.141881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.107705 (E_RNA) where: Base-Base interactions energy: -857.181 where: short stacking energy: -404.812 Base-Backbone interact. energy: -1.863 local terms energy: -534.064215 where: bonds (distance) C4'-P energy: -109.531 bonds (distance) P-C4' energy: -127.744 flat angles C4'-P-C4' energy: -123.917 flat angles P-C4'-P energy: -67.439 tors. eta vs tors. theta energy: -105.434 Dist. restrs. and SS energy: 104.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1109.924753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.924753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.928325 (E_RNA) where: Base-Base interactions energy: -752.171 where: short stacking energy: -386.663 Base-Backbone interact. energy: -0.209 local terms energy: -449.548994 where: bonds (distance) C4'-P energy: -96.746 bonds (distance) P-C4' energy: -114.717 flat angles C4'-P-C4' energy: -96.273 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -92.018 Dist. restrs. and SS energy: 92.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2015.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.406238 (E_RNA) where: Base-Base interactions energy: -1414.012 where: short stacking energy: -622.905 Base-Backbone interact. energy: -2.255 local terms energy: -677.138683 where: bonds (distance) C4'-P energy: -138.776 bonds (distance) P-C4' energy: -144.632 flat angles C4'-P-C4' energy: -135.764 flat angles P-C4'-P energy: -97.145 tors. eta vs tors. theta energy: -160.822 Dist. restrs. and SS energy: 77.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -1939.427212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.427212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.044004 (E_RNA) where: Base-Base interactions energy: -1364.255 where: short stacking energy: -613.019 Base-Backbone interact. energy: -1.238 local terms energy: -660.551821 where: bonds (distance) C4'-P energy: -133.460 bonds (distance) P-C4' energy: -133.872 flat angles C4'-P-C4' energy: -137.494 flat angles P-C4'-P energy: -81.655 tors. eta vs tors. theta energy: -174.071 Dist. restrs. and SS energy: 86.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -1810.721888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.721888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.305397 (E_RNA) where: Base-Base interactions energy: -1237.021 where: short stacking energy: -592.052 Base-Backbone interact. energy: -3.158 local terms energy: -654.125996 where: bonds (distance) C4'-P energy: -135.548 bonds (distance) P-C4' energy: -133.370 flat angles C4'-P-C4' energy: -133.500 flat angles P-C4'-P energy: -86.513 tors. eta vs tors. theta energy: -165.195 Dist. restrs. and SS energy: 83.584 (S_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: 134 Temperature: 1.092857 Total energy: -1773.447557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.447557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.614734 (E_RNA) where: Base-Base interactions energy: -1265.196 where: short stacking energy: -580.084 Base-Backbone interact. energy: -1.294 local terms energy: -599.124687 where: bonds (distance) C4'-P energy: -131.065 bonds (distance) P-C4' energy: -113.186 flat angles C4'-P-C4' energy: -132.325 flat angles P-C4'-P energy: -72.486 tors. eta vs tors. theta energy: -150.063 Dist. restrs. and SS energy: 92.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -1667.761349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.761349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.656676 (E_RNA) where: Base-Base interactions energy: -1165.384 where: short stacking energy: -516.127 Base-Backbone interact. energy: -2.405 local terms energy: -587.866892 where: bonds (distance) C4'-P energy: -121.998 bonds (distance) P-C4' energy: -118.485 flat angles C4'-P-C4' energy: -135.017 flat angles P-C4'-P energy: -74.885 tors. eta vs tors. theta energy: -137.482 Dist. restrs. and SS energy: 87.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -1479.015955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.015955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.626368 (E_RNA) where: Base-Base interactions energy: -1041.905 where: short stacking energy: -467.653 Base-Backbone interact. energy: 1.873 local terms energy: -532.594339 where: bonds (distance) C4'-P energy: -110.271 bonds (distance) P-C4' energy: -116.894 flat angles C4'-P-C4' energy: -126.699 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -111.268 Dist. restrs. and SS energy: 93.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -1252.525490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.525490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.371946 (E_RNA) where: Base-Base interactions energy: -891.557 where: short stacking energy: -370.514 Base-Backbone interact. energy: 1.613 local terms energy: -469.427575 where: bonds (distance) C4'-P energy: -104.108 bonds (distance) P-C4' energy: -119.019 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -59.886 tors. eta vs tors. theta energy: -72.196 Dist. restrs. and SS energy: 106.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1092.664216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.664216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.290086 (E_RNA) where: Base-Base interactions energy: -737.482 where: short stacking energy: -351.679 Base-Backbone interact. energy: 1.050 local terms energy: -458.857429 where: bonds (distance) C4'-P energy: -98.606 bonds (distance) P-C4' energy: -118.662 flat angles C4'-P-C4' energy: -97.242 flat angles P-C4'-P energy: -76.895 tors. eta vs tors. theta energy: -67.452 Dist. restrs. and SS energy: 102.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2058.312981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.312981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.345607 (E_RNA) where: Base-Base interactions energy: -1432.273 where: short stacking energy: -627.141 Base-Backbone interact. energy: 1.583 local terms energy: -706.655646 where: bonds (distance) C4'-P energy: -143.943 bonds (distance) P-C4' energy: -146.360 flat angles C4'-P-C4' energy: -162.428 flat angles P-C4'-P energy: -88.061 tors. eta vs tors. theta energy: -165.863 Dist. restrs. and SS energy: 79.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -1941.377942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.377942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.698579 (E_RNA) where: Base-Base interactions energy: -1348.568 where: short stacking energy: -603.338 Base-Backbone interact. energy: -2.671 local terms energy: -672.459516 where: bonds (distance) C4'-P energy: -141.262 bonds (distance) P-C4' energy: -137.241 flat angles C4'-P-C4' energy: -136.781 flat angles P-C4'-P energy: -83.868 tors. eta vs tors. theta energy: -173.308 Dist. restrs. and SS energy: 82.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -1844.825836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.825836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.216196 (E_RNA) where: Base-Base interactions energy: -1282.088 where: short stacking energy: -601.036 Base-Backbone interact. energy: 0.250 local terms energy: -633.378319 where: bonds (distance) C4'-P energy: -126.810 bonds (distance) P-C4' energy: -122.941 flat angles C4'-P-C4' energy: -135.233 flat angles P-C4'-P energy: -97.104 tors. eta vs tors. theta energy: -151.290 Dist. restrs. and SS energy: 70.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -1795.435161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.435161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.009820 (E_RNA) where: Base-Base interactions energy: -1219.244 where: short stacking energy: -542.286 Base-Backbone interact. energy: -3.151 local terms energy: -645.615174 where: bonds (distance) C4'-P energy: -138.175 bonds (distance) P-C4' energy: -128.767 flat angles C4'-P-C4' energy: -122.618 flat angles P-C4'-P energy: -102.074 tors. eta vs tors. theta energy: -153.981 Dist. restrs. and SS energy: 72.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -1627.991910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.991910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.334172 (E_RNA) where: Base-Base interactions energy: -1131.227 where: short stacking energy: -520.080 Base-Backbone interact. energy: 4.760 local terms energy: -589.866384 where: bonds (distance) C4'-P energy: -128.377 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -119.196 flat angles P-C4'-P energy: -83.388 tors. eta vs tors. theta energy: -138.757 Dist. restrs. and SS energy: 88.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -1463.328308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.561703 (E_RNA) where: Base-Base interactions energy: -1015.380 where: short stacking energy: -446.198 Base-Backbone interact. energy: -0.190 local terms energy: -535.991467 where: bonds (distance) C4'-P energy: -108.923 bonds (distance) P-C4' energy: -139.990 flat angles C4'-P-C4' energy: -135.003 flat angles P-C4'-P energy: -44.087 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: 88.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -1280.492299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.492299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.653051 (E_RNA) where: Base-Base interactions energy: -930.471 where: short stacking energy: -419.442 Base-Backbone interact. energy: 1.918 local terms energy: -454.100185 where: bonds (distance) C4'-P energy: -88.393 bonds (distance) P-C4' energy: -103.720 flat angles C4'-P-C4' energy: -104.829 flat angles P-C4'-P energy: -59.901 tors. eta vs tors. theta energy: -97.256 Dist. restrs. and SS energy: 102.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1117.908743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.908743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.078505 (E_RNA) where: Base-Base interactions energy: -776.605 where: short stacking energy: -355.198 Base-Backbone interact. energy: 1.200 local terms energy: -456.673826 where: bonds (distance) C4'-P energy: -108.148 bonds (distance) P-C4' energy: -94.821 flat angles C4'-P-C4' energy: -122.343 flat angles P-C4'-P energy: -49.514 tors. eta vs tors. theta energy: -81.847 Dist. restrs. and SS energy: 114.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2032.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.113878 (E_RNA) where: Base-Base interactions energy: -1430.135 where: short stacking energy: -616.961 Base-Backbone interact. energy: -3.361 local terms energy: -689.618037 where: bonds (distance) C4'-P energy: -143.612 bonds (distance) P-C4' energy: -135.752 flat angles C4'-P-C4' energy: -146.173 flat angles P-C4'-P energy: -101.776 tors. eta vs tors. theta energy: -162.306 Dist. restrs. and SS energy: 90.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -1950.686147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.686147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.512362 (E_RNA) where: Base-Base interactions energy: -1348.661 where: short stacking energy: -610.578 Base-Backbone interact. energy: -4.884 local terms energy: -684.967155 where: bonds (distance) C4'-P energy: -145.401 bonds (distance) P-C4' energy: -143.131 flat angles C4'-P-C4' energy: -128.997 flat angles P-C4'-P energy: -83.716 tors. eta vs tors. theta energy: -183.723 Dist. restrs. and SS energy: 87.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -1832.766495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.766495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.138999 (E_RNA) where: Base-Base interactions energy: -1266.971 where: short stacking energy: -592.722 Base-Backbone interact. energy: 0.269 local terms energy: -652.436870 where: bonds (distance) C4'-P energy: -113.365 bonds (distance) P-C4' energy: -135.203 flat angles C4'-P-C4' energy: -141.338 flat angles P-C4'-P energy: -88.772 tors. eta vs tors. theta energy: -173.760 Dist. restrs. and SS energy: 86.373 (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: 7 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -1870.144971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.144971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.324272 (E_RNA) where: Base-Base interactions energy: -1312.188 where: short stacking energy: -577.214 Base-Backbone interact. energy: -1.865 local terms energy: -630.271348 where: bonds (distance) C4'-P energy: -121.810 bonds (distance) P-C4' energy: -133.960 flat angles C4'-P-C4' energy: -129.650 flat angles P-C4'-P energy: -81.176 tors. eta vs tors. theta energy: -163.675 Dist. restrs. and SS energy: 74.179 (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: 5 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -1646.706400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.706400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.315666 (E_RNA) where: Base-Base interactions energy: -1147.163 where: short stacking energy: -512.371 Base-Backbone interact. energy: -2.781 local terms energy: -589.371594 where: bonds (distance) C4'-P energy: -117.360 bonds (distance) P-C4' energy: -123.952 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -85.858 tors. eta vs tors. theta energy: -133.687 Dist. restrs. and SS energy: 92.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -1468.387170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.387170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.097220 (E_RNA) where: Base-Base interactions energy: -1024.390 where: short stacking energy: -461.730 Base-Backbone interact. energy: 0.165 local terms energy: -524.871527 where: bonds (distance) C4'-P energy: -115.336 bonds (distance) P-C4' energy: -118.691 flat angles C4'-P-C4' energy: -120.924 flat angles P-C4'-P energy: -57.977 tors. eta vs tors. theta energy: -111.944 Dist. restrs. and SS energy: 80.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -1344.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1344.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.199969 (E_RNA) where: Base-Base interactions energy: -946.129 where: short stacking energy: -416.298 Base-Backbone interact. energy: -1.799 local terms energy: -508.272313 where: bonds (distance) C4'-P energy: -115.506 bonds (distance) P-C4' energy: -112.792 flat angles C4'-P-C4' energy: -115.532 flat angles P-C4'-P energy: -67.325 tors. eta vs tors. theta energy: -97.119 Dist. restrs. and SS energy: 111.749 (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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1150.517739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.517739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.045909 (E_RNA) where: Base-Base interactions energy: -771.222 where: short stacking energy: -392.453 Base-Backbone interact. energy: -5.210 local terms energy: -474.613839 where: bonds (distance) C4'-P energy: -90.417 bonds (distance) P-C4' energy: -126.203 flat angles C4'-P-C4' energy: -99.337 flat angles P-C4'-P energy: -69.401 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 100.528 (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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1998.383620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.383620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.464067 (E_RNA) where: Base-Base interactions energy: -1425.238 where: short stacking energy: -617.196 Base-Backbone interact. energy: -0.651 local terms energy: -655.574870 where: bonds (distance) C4'-P energy: -140.290 bonds (distance) P-C4' energy: -133.781 flat angles C4'-P-C4' energy: -140.949 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -154.589 Dist. restrs. and SS energy: 83.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -1891.781060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.781060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.061196 (E_RNA) where: Base-Base interactions energy: -1322.924 where: short stacking energy: -584.074 Base-Backbone interact. energy: -3.110 local terms energy: -654.027300 where: bonds (distance) C4'-P energy: -115.243 bonds (distance) P-C4' energy: -136.692 flat angles C4'-P-C4' energy: -143.210 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -179.390 Dist. restrs. and SS energy: 88.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -1837.208914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.208914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.797394 (E_RNA) where: Base-Base interactions energy: -1272.502 where: short stacking energy: -575.950 Base-Backbone interact. energy: -2.223 local terms energy: -642.072092 where: bonds (distance) C4'-P energy: -128.880 bonds (distance) P-C4' energy: -131.716 flat angles C4'-P-C4' energy: -131.917 flat angles P-C4'-P energy: -90.059 tors. eta vs tors. theta energy: -159.500 Dist. restrs. and SS energy: 79.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -1888.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.035537 (E_RNA) where: Base-Base interactions energy: -1321.456 where: short stacking energy: -610.118 Base-Backbone interact. energy: -3.280 local terms energy: -635.299828 where: bonds (distance) C4'-P energy: -129.175 bonds (distance) P-C4' energy: -115.886 flat angles C4'-P-C4' energy: -141.214 flat angles P-C4'-P energy: -77.435 tors. eta vs tors. theta energy: -171.590 Dist. restrs. and SS energy: 71.869 (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: 137 Temperature: 1.157143 Total energy: -1666.902325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.902325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.910064 (E_RNA) where: Base-Base interactions energy: -1167.886 where: short stacking energy: -547.425 Base-Backbone interact. energy: 1.517 local terms energy: -588.540885 where: bonds (distance) C4'-P energy: -121.935 bonds (distance) P-C4' energy: -113.798 flat angles C4'-P-C4' energy: -132.989 flat angles P-C4'-P energy: -78.467 tors. eta vs tors. theta energy: -141.351 Dist. restrs. and SS energy: 88.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -1460.903091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.903091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.846440 (E_RNA) where: Base-Base interactions energy: -1014.344 where: short stacking energy: -484.763 Base-Backbone interact. energy: 2.677 local terms energy: -550.179256 where: bonds (distance) C4'-P energy: -111.832 bonds (distance) P-C4' energy: -109.275 flat angles C4'-P-C4' energy: -127.627 flat angles P-C4'-P energy: -78.190 tors. eta vs tors. theta energy: -123.256 Dist. restrs. and SS energy: 100.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -1319.010884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.010884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.059125 (E_RNA) where: Base-Base interactions energy: -936.213 where: short stacking energy: -430.768 Base-Backbone interact. energy: -2.009 local terms energy: -507.837062 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -122.163 flat angles C4'-P-C4' energy: -131.773 flat angles P-C4'-P energy: -55.744 tors. eta vs tors. theta energy: -88.504 Dist. restrs. and SS energy: 127.048 (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: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1109.954271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.954271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1203.546443 (E_RNA) where: Base-Base interactions energy: -797.345 where: short stacking energy: -318.797 Base-Backbone interact. energy: -0.705 local terms energy: -405.495926 where: bonds (distance) C4'-P energy: -85.673 bonds (distance) P-C4' energy: -126.234 flat angles C4'-P-C4' energy: -85.891 flat angles P-C4'-P energy: -53.151 tors. eta vs tors. theta energy: -54.547 Dist. restrs. and SS energy: 93.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2053.156892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.156892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.478893 (E_RNA) where: Base-Base interactions energy: -1424.600 where: short stacking energy: -628.385 Base-Backbone interact. energy: 3.402 local terms energy: -713.280567 where: bonds (distance) C4'-P energy: -142.370 bonds (distance) P-C4' energy: -155.197 flat angles C4'-P-C4' energy: -138.337 flat angles P-C4'-P energy: -110.940 tors. eta vs tors. theta energy: -166.435 Dist. restrs. and SS energy: 81.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -1893.775463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.775463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.103800 (E_RNA) where: Base-Base interactions energy: -1305.848 where: short stacking energy: -610.848 Base-Backbone interact. energy: -1.762 local terms energy: -678.493225 where: bonds (distance) C4'-P energy: -143.889 bonds (distance) P-C4' energy: -143.584 flat angles C4'-P-C4' energy: -150.166 flat angles P-C4'-P energy: -71.544 tors. eta vs tors. theta energy: -169.310 Dist. restrs. and SS energy: 92.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -1904.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.440720 (E_RNA) where: Base-Base interactions energy: -1296.668 where: short stacking energy: -603.709 Base-Backbone interact. energy: -1.175 local terms energy: -681.598082 where: bonds (distance) C4'-P energy: -142.887 bonds (distance) P-C4' energy: -133.494 flat angles C4'-P-C4' energy: -138.129 flat angles P-C4'-P energy: -97.689 tors. eta vs tors. theta energy: -169.400 Dist. restrs. and SS energy: 74.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -1775.295366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.295366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.748717 (E_RNA) where: Base-Base interactions energy: -1245.754 where: short stacking energy: -568.636 Base-Backbone interact. energy: 0.358 local terms energy: -616.352715 where: bonds (distance) C4'-P energy: -123.134 bonds (distance) P-C4' energy: -107.552 flat angles C4'-P-C4' energy: -139.263 flat angles P-C4'-P energy: -97.134 tors. eta vs tors. theta energy: -149.271 Dist. restrs. and SS energy: 86.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -1662.975629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.975629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.749966 (E_RNA) where: Base-Base interactions energy: -1175.715 where: short stacking energy: -520.892 Base-Backbone interact. energy: -2.703 local terms energy: -586.332176 where: bonds (distance) C4'-P energy: -124.857 bonds (distance) P-C4' energy: -113.582 flat angles C4'-P-C4' energy: -123.047 flat angles P-C4'-P energy: -91.332 tors. eta vs tors. theta energy: -133.514 Dist. restrs. and SS energy: 101.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -1401.715889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.715889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.940787 (E_RNA) where: Base-Base interactions energy: -974.464 where: short stacking energy: -435.363 Base-Backbone interact. energy: -0.442 local terms energy: -513.035644 where: bonds (distance) C4'-P energy: -98.706 bonds (distance) P-C4' energy: -115.318 flat angles C4'-P-C4' energy: -103.312 flat angles P-C4'-P energy: -74.858 tors. eta vs tors. theta energy: -120.840 Dist. restrs. and SS energy: 86.225 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1338.683053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1338.683053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.068148 (E_RNA) where: Base-Base interactions energy: -962.563 where: short stacking energy: -434.721 Base-Backbone interact. energy: -2.031 local terms energy: -492.474216 where: bonds (distance) C4'-P energy: -93.611 bonds (distance) P-C4' energy: -106.818 flat angles C4'-P-C4' energy: -133.021 flat angles P-C4'-P energy: -47.761 tors. eta vs tors. theta energy: -111.263 Dist. restrs. and SS energy: 118.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1077.836766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.836766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.171339 (E_RNA) where: Base-Base interactions energy: -743.020 where: short stacking energy: -336.465 Base-Backbone interact. energy: 0.123 local terms energy: -430.274326 where: bonds (distance) C4'-P energy: -97.034 bonds (distance) P-C4' energy: -108.780 flat angles C4'-P-C4' energy: -91.221 flat angles P-C4'-P energy: -51.431 tors. eta vs tors. theta energy: -81.807 Dist. restrs. and SS energy: 95.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2029.003825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.003825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.526607 (E_RNA) where: Base-Base interactions energy: -1396.379 where: short stacking energy: -618.842 Base-Backbone interact. energy: -2.984 local terms energy: -709.163094 where: bonds (distance) C4'-P energy: -135.454 bonds (distance) P-C4' energy: -145.445 flat angles C4'-P-C4' energy: -157.244 flat angles P-C4'-P energy: -110.781 tors. eta vs tors. theta energy: -160.239 Dist. restrs. and SS energy: 79.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -1911.037120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.037120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.511659 (E_RNA) where: Base-Base interactions energy: -1334.882 where: short stacking energy: -609.642 Base-Backbone interact. energy: -1.695 local terms energy: -659.934909 where: bonds (distance) C4'-P energy: -137.779 bonds (distance) P-C4' energy: -125.233 flat angles C4'-P-C4' energy: -141.692 flat angles P-C4'-P energy: -88.115 tors. eta vs tors. theta energy: -167.116 Dist. restrs. and SS energy: 85.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -1957.345485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.345485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.649771 (E_RNA) where: Base-Base interactions energy: -1357.333 where: short stacking energy: -630.478 Base-Backbone interact. energy: -1.566 local terms energy: -676.751420 where: bonds (distance) C4'-P energy: -110.267 bonds (distance) P-C4' energy: -147.080 flat angles C4'-P-C4' energy: -150.371 flat angles P-C4'-P energy: -90.735 tors. eta vs tors. theta energy: -178.298 Dist. restrs. and SS energy: 78.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -1767.243689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.243689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.754119 (E_RNA) where: Base-Base interactions energy: -1249.019 where: short stacking energy: -554.718 Base-Backbone interact. energy: 0.729 local terms energy: -604.464597 where: bonds (distance) C4'-P energy: -108.405 bonds (distance) P-C4' energy: -128.562 flat angles C4'-P-C4' energy: -131.856 flat angles P-C4'-P energy: -86.598 tors. eta vs tors. theta energy: -149.044 Dist. restrs. and SS energy: 85.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -1652.560444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.560444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.135525 (E_RNA) where: Base-Base interactions energy: -1151.995 where: short stacking energy: -510.760 Base-Backbone interact. energy: -4.094 local terms energy: -585.046474 where: bonds (distance) C4'-P energy: -117.666 bonds (distance) P-C4' energy: -116.853 flat angles C4'-P-C4' energy: -138.440 flat angles P-C4'-P energy: -81.204 tors. eta vs tors. theta energy: -130.882 Dist. restrs. and SS energy: 88.575 (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: 2 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -1454.868679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.868679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.263659 (E_RNA) where: Base-Base interactions energy: -1007.044 where: short stacking energy: -462.987 Base-Backbone interact. energy: 0.916 local terms energy: -543.135691 where: bonds (distance) C4'-P energy: -100.053 bonds (distance) P-C4' energy: -125.192 flat angles C4'-P-C4' energy: -115.116 flat angles P-C4'-P energy: -89.667 tors. eta vs tors. theta energy: -113.107 Dist. restrs. and SS energy: 94.395 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1264.853076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.853076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.000714 (E_RNA) where: Base-Base interactions energy: -880.279 where: short stacking energy: -386.630 Base-Backbone interact. energy: -0.141 local terms energy: -511.579939 where: bonds (distance) C4'-P energy: -106.683 bonds (distance) P-C4' energy: -130.367 flat angles C4'-P-C4' energy: -115.647 flat angles P-C4'-P energy: -65.316 tors. eta vs tors. theta energy: -93.567 Dist. restrs. and SS energy: 127.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1111.069072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.069072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.421956 (E_RNA) where: Base-Base interactions energy: -723.871 where: short stacking energy: -337.427 Base-Backbone interact. energy: 0.085 local terms energy: -482.636436 where: bonds (distance) C4'-P energy: -105.026 bonds (distance) P-C4' energy: -124.946 flat angles C4'-P-C4' energy: -118.318 flat angles P-C4'-P energy: -73.966 tors. eta vs tors. theta energy: -60.381 Dist. restrs. and SS energy: 95.353 (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: 140 Temperature: 0.900000 Total energy: -2050.294193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.294193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.561410 (E_RNA) where: Base-Base interactions energy: -1443.906 where: short stacking energy: -646.866 Base-Backbone interact. energy: -4.052 local terms energy: -675.604083 where: bonds (distance) C4'-P energy: -129.337 bonds (distance) P-C4' energy: -136.064 flat angles C4'-P-C4' energy: -147.807 flat angles P-C4'-P energy: -103.609 tors. eta vs tors. theta energy: -158.787 Dist. restrs. and SS energy: 73.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -1914.654971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.654971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.932855 (E_RNA) where: Base-Base interactions energy: -1306.479 where: short stacking energy: -617.560 Base-Backbone interact. energy: -3.827 local terms energy: -686.627202 where: bonds (distance) C4'-P energy: -133.414 bonds (distance) P-C4' energy: -139.834 flat angles C4'-P-C4' energy: -149.440 flat angles P-C4'-P energy: -90.067 tors. eta vs tors. theta energy: -173.873 Dist. restrs. and SS energy: 82.278 (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: 7 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -1950.924007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.924007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.565885 (E_RNA) where: Base-Base interactions energy: -1351.956 where: short stacking energy: -626.246 Base-Backbone interact. energy: 1.337 local terms energy: -666.946677 where: bonds (distance) C4'-P energy: -125.816 bonds (distance) P-C4' energy: -124.049 flat angles C4'-P-C4' energy: -144.247 flat angles P-C4'-P energy: -91.648 tors. eta vs tors. theta energy: -181.186 Dist. restrs. and SS energy: 66.642 (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: 1 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -1772.131577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.131577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.742033 (E_RNA) where: Base-Base interactions energy: -1245.035 where: short stacking energy: -554.912 Base-Backbone interact. energy: -2.146 local terms energy: -616.561406 where: bonds (distance) C4'-P energy: -120.771 bonds (distance) P-C4' energy: -124.784 flat angles C4'-P-C4' energy: -131.733 flat angles P-C4'-P energy: -90.350 tors. eta vs tors. theta energy: -148.924 Dist. restrs. and SS energy: 91.610 (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: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -1624.847699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.847699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.005019 (E_RNA) where: Base-Base interactions energy: -1132.172 where: short stacking energy: -520.118 Base-Backbone interact. energy: -2.372 local terms energy: -577.461332 where: bonds (distance) C4'-P energy: -126.348 bonds (distance) P-C4' energy: -114.533 flat angles C4'-P-C4' energy: -115.334 flat angles P-C4'-P energy: -81.600 tors. eta vs tors. theta energy: -139.646 Dist. restrs. and SS energy: 87.157 (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: 2 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -1436.999476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.999476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.982637 (E_RNA) where: Base-Base interactions energy: -1010.322 where: short stacking energy: -453.563 Base-Backbone interact. energy: -5.194 local terms energy: -513.467252 where: bonds (distance) C4'-P energy: -102.389 bonds (distance) P-C4' energy: -104.194 flat angles C4'-P-C4' energy: -112.601 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -121.013 Dist. restrs. and SS energy: 91.983 (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: 3 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -1323.572910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.572910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.037450 (E_RNA) where: Base-Base interactions energy: -922.638 where: short stacking energy: -422.587 Base-Backbone interact. energy: 0.146 local terms energy: -509.545106 where: bonds (distance) C4'-P energy: -123.433 bonds (distance) P-C4' energy: -97.845 flat angles C4'-P-C4' energy: -128.593 flat angles P-C4'-P energy: -61.374 tors. eta vs tors. theta energy: -98.301 Dist. restrs. and SS energy: 108.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1121.026759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.026759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.878896 (E_RNA) where: Base-Base interactions energy: -769.493 where: short stacking energy: -338.343 Base-Backbone interact. energy: -0.659 local terms energy: -431.726876 where: bonds (distance) C4'-P energy: -97.474 bonds (distance) P-C4' energy: -94.436 flat angles C4'-P-C4' energy: -94.297 flat angles P-C4'-P energy: -55.938 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: 80.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2021.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.526066 (E_RNA) where: Base-Base interactions energy: -1404.633 where: short stacking energy: -626.320 Base-Backbone interact. energy: 0.376 local terms energy: -698.269455 where: bonds (distance) C4'-P energy: -141.839 bonds (distance) P-C4' energy: -146.757 flat angles C4'-P-C4' energy: -144.994 flat angles P-C4'-P energy: -104.232 tors. eta vs tors. theta energy: -160.447 Dist. restrs. and SS energy: 80.805 (S_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: 141 Temperature: 0.964286 Total energy: -2022.800332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.800332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.448386 (E_RNA) where: Base-Base interactions energy: -1365.142 where: short stacking energy: -626.968 Base-Backbone interact. energy: -4.278 local terms energy: -727.028526 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -147.351 flat angles C4'-P-C4' energy: -160.171 flat angles P-C4'-P energy: -98.523 tors. eta vs tors. theta energy: -176.215 Dist. restrs. and SS energy: 73.648 (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: 4 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -1919.463133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.463133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.551212 (E_RNA) where: Base-Base interactions energy: -1303.563 where: short stacking energy: -625.343 Base-Backbone interact. energy: -3.184 local terms energy: -700.804388 where: bonds (distance) C4'-P energy: -131.821 bonds (distance) P-C4' energy: -145.541 flat angles C4'-P-C4' energy: -162.482 flat angles P-C4'-P energy: -83.252 tors. eta vs tors. theta energy: -177.708 Dist. restrs. and SS energy: 88.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -1754.880950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.880950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.951330 (E_RNA) where: Base-Base interactions energy: -1231.761 where: short stacking energy: -529.484 Base-Backbone interact. energy: -1.895 local terms energy: -603.295613 where: bonds (distance) C4'-P energy: -122.491 bonds (distance) P-C4' energy: -124.090 flat angles C4'-P-C4' energy: -122.140 flat angles P-C4'-P energy: -72.611 tors. eta vs tors. theta energy: -161.963 Dist. restrs. and SS energy: 82.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -1685.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.831552 (E_RNA) where: Base-Base interactions energy: -1196.293 where: short stacking energy: -544.683 Base-Backbone interact. energy: -1.474 local terms energy: -582.064603 where: bonds (distance) C4'-P energy: -132.521 bonds (distance) P-C4' energy: -113.027 flat angles C4'-P-C4' energy: -128.578 flat angles P-C4'-P energy: -74.207 tors. eta vs tors. theta energy: -133.733 Dist. restrs. and SS energy: 94.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -1439.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.440401 (E_RNA) where: Base-Base interactions energy: -1005.950 where: short stacking energy: -454.633 Base-Backbone interact. energy: 0.902 local terms energy: -539.393269 where: bonds (distance) C4'-P energy: -116.965 bonds (distance) P-C4' energy: -100.379 flat angles C4'-P-C4' energy: -121.596 flat angles P-C4'-P energy: -76.371 tors. eta vs tors. theta energy: -124.081 Dist. restrs. and SS energy: 104.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -1329.823723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.823723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.005053 (E_RNA) where: Base-Base interactions energy: -907.063 where: short stacking energy: -443.566 Base-Backbone interact. energy: -2.732 local terms energy: -518.210095 where: bonds (distance) C4'-P energy: -110.197 bonds (distance) P-C4' energy: -107.578 flat angles C4'-P-C4' energy: -110.767 flat angles P-C4'-P energy: -84.066 tors. eta vs tors. theta energy: -105.602 Dist. restrs. and SS energy: 98.181 (S_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: 141 Temperature: 1.350000 Total energy: -1005.410935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.410935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.080031 (E_RNA) where: Base-Base interactions energy: -684.739 where: short stacking energy: -316.589 Base-Backbone interact. energy: 4.587 local terms energy: -442.927899 where: bonds (distance) C4'-P energy: -85.241 bonds (distance) P-C4' energy: -112.264 flat angles C4'-P-C4' energy: -117.362 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 117.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2047.705775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.705775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.500660 (E_RNA) where: Base-Base interactions energy: -1434.402 where: short stacking energy: -642.174 Base-Backbone interact. energy: -2.926 local terms energy: -686.172721 where: bonds (distance) C4'-P energy: -133.137 bonds (distance) P-C4' energy: -122.026 flat angles C4'-P-C4' energy: -156.209 flat angles P-C4'-P energy: -103.960 tors. eta vs tors. theta energy: -170.841 Dist. restrs. and SS energy: 75.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -1963.517099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.517099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.261158 (E_RNA) where: Base-Base interactions energy: -1309.982 where: short stacking energy: -632.169 Base-Backbone interact. energy: -2.105 local terms energy: -729.174047 where: bonds (distance) C4'-P energy: -139.851 bonds (distance) P-C4' energy: -141.146 flat angles C4'-P-C4' energy: -158.668 flat angles P-C4'-P energy: -99.867 tors. eta vs tors. theta energy: -189.642 Dist. restrs. and SS energy: 77.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -1864.494043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.494043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.438821 (E_RNA) where: Base-Base interactions energy: -1309.889 where: short stacking energy: -600.529 Base-Backbone interact. energy: -1.206 local terms energy: -637.343301 where: bonds (distance) C4'-P energy: -109.341 bonds (distance) P-C4' energy: -137.223 flat angles C4'-P-C4' energy: -143.946 flat angles P-C4'-P energy: -83.934 tors. eta vs tors. theta energy: -162.899 Dist. restrs. and SS energy: 83.945 (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: 4 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -1793.535925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.535925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.295268 (E_RNA) where: Base-Base interactions energy: -1230.890 where: short stacking energy: -574.103 Base-Backbone interact. energy: -1.593 local terms energy: -645.812090 where: bonds (distance) C4'-P energy: -129.409 bonds (distance) P-C4' energy: -117.084 flat angles C4'-P-C4' energy: -145.002 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -166.426 Dist. restrs. and SS energy: 84.759 (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: 5 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -1668.517099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.517099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.772779 (E_RNA) where: Base-Base interactions energy: -1161.164 where: short stacking energy: -515.145 Base-Backbone interact. energy: -0.474 local terms energy: -597.134564 where: bonds (distance) C4'-P energy: -122.402 bonds (distance) P-C4' energy: -116.352 flat angles C4'-P-C4' energy: -137.380 flat angles P-C4'-P energy: -78.940 tors. eta vs tors. theta energy: -142.060 Dist. restrs. and SS energy: 90.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -1495.156472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.156472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.163237 (E_RNA) where: Base-Base interactions energy: -1023.833 where: short stacking energy: -461.503 Base-Backbone interact. energy: -2.383 local terms energy: -560.947602 where: bonds (distance) C4'-P energy: -112.327 bonds (distance) P-C4' energy: -121.477 flat angles C4'-P-C4' energy: -133.509 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -128.852 Dist. restrs. and SS energy: 92.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -1274.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1274.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.743795 (E_RNA) where: Base-Base interactions energy: -886.776 where: short stacking energy: -415.494 Base-Backbone interact. energy: 3.540 local terms energy: -497.508495 where: bonds (distance) C4'-P energy: -95.009 bonds (distance) P-C4' energy: -103.506 flat angles C4'-P-C4' energy: -121.078 flat angles P-C4'-P energy: -58.537 tors. eta vs tors. theta energy: -119.378 Dist. restrs. and SS energy: 106.370 (S_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: 142 Temperature: 1.350000 Total energy: -1089.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.718597 (E_RNA) where: Base-Base interactions energy: -726.545 where: short stacking energy: -344.834 Base-Backbone interact. energy: 1.037 local terms energy: -457.210511 where: bonds (distance) C4'-P energy: -112.764 bonds (distance) P-C4' energy: -92.222 flat angles C4'-P-C4' energy: -103.058 flat angles P-C4'-P energy: -77.117 tors. eta vs tors. theta energy: -72.050 Dist. restrs. and SS energy: 93.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2093.941270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.941270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.661466 (E_RNA) where: Base-Base interactions energy: -1447.556 where: short stacking energy: -628.117 Base-Backbone interact. energy: -3.124 local terms energy: -713.980937 where: bonds (distance) C4'-P energy: -135.616 bonds (distance) P-C4' energy: -156.614 flat angles C4'-P-C4' energy: -149.743 flat angles P-C4'-P energy: -100.540 tors. eta vs tors. theta energy: -171.468 Dist. restrs. and SS energy: 70.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -2023.053436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.053436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.264829 (E_RNA) where: Base-Base interactions energy: -1387.417 where: short stacking energy: -642.371 Base-Backbone interact. energy: -3.989 local terms energy: -703.859238 where: bonds (distance) C4'-P energy: -136.699 bonds (distance) P-C4' energy: -144.392 flat angles C4'-P-C4' energy: -153.709 flat angles P-C4'-P energy: -88.029 tors. eta vs tors. theta energy: -181.030 Dist. restrs. and SS energy: 72.211 (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: 1 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -1862.483234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.483234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.129314 (E_RNA) where: Base-Base interactions energy: -1277.655 where: short stacking energy: -584.150 Base-Backbone interact. energy: -2.810 local terms energy: -666.663494 where: bonds (distance) C4'-P energy: -135.409 bonds (distance) P-C4' energy: -133.418 flat angles C4'-P-C4' energy: -139.732 flat angles P-C4'-P energy: -85.093 tors. eta vs tors. theta energy: -173.011 Dist. restrs. and SS energy: 84.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -1742.450381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.450381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.360146 (E_RNA) where: Base-Base interactions energy: -1195.405 where: short stacking energy: -576.425 Base-Backbone interact. energy: -3.834 local terms energy: -637.120687 where: bonds (distance) C4'-P energy: -136.377 bonds (distance) P-C4' energy: -119.914 flat angles C4'-P-C4' energy: -141.654 flat angles P-C4'-P energy: -76.750 tors. eta vs tors. theta energy: -162.426 Dist. restrs. and SS energy: 93.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -1637.234130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.234130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.739383 (E_RNA) where: Base-Base interactions energy: -1130.926 where: short stacking energy: -503.481 Base-Backbone interact. energy: -0.347 local terms energy: -587.465889 where: bonds (distance) C4'-P energy: -119.536 bonds (distance) P-C4' energy: -110.392 flat angles C4'-P-C4' energy: -136.454 flat angles P-C4'-P energy: -76.356 tors. eta vs tors. theta energy: -144.728 Dist. restrs. and SS energy: 81.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -1504.796310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.796310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.781747 (E_RNA) where: Base-Base interactions energy: -1034.087 where: short stacking energy: -475.293 Base-Backbone interact. energy: -3.220 local terms energy: -556.474646 where: bonds (distance) C4'-P energy: -114.608 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -135.673 flat angles P-C4'-P energy: -58.717 tors. eta vs tors. theta energy: -129.706 Dist. restrs. and SS energy: 88.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -1241.127380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.127380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.298697 (E_RNA) where: Base-Base interactions energy: -868.878 where: short stacking energy: -371.198 Base-Backbone interact. energy: 3.164 local terms energy: -475.583924 where: bonds (distance) C4'-P energy: -97.769 bonds (distance) P-C4' energy: -104.187 flat angles C4'-P-C4' energy: -119.798 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -92.538 Dist. restrs. and SS energy: 100.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1070.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.603665 (E_RNA) where: Base-Base interactions energy: -712.406 where: short stacking energy: -331.726 Base-Backbone interact. energy: -1.105 local terms energy: -455.092842 where: bonds (distance) C4'-P energy: -102.690 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -113.896 flat angles P-C4'-P energy: -55.698 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 98.160 (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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2107.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.135459 (E_RNA) where: Base-Base interactions energy: -1464.328 where: short stacking energy: -648.507 Base-Backbone interact. energy: -2.583 local terms energy: -719.224266 where: bonds (distance) C4'-P energy: -146.034 bonds (distance) P-C4' energy: -137.134 flat angles C4'-P-C4' energy: -152.200 flat angles P-C4'-P energy: -107.000 tors. eta vs tors. theta energy: -176.856 Dist. restrs. and SS energy: 78.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -2020.257743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.257743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.653379 (E_RNA) where: Base-Base interactions energy: -1389.366 where: short stacking energy: -634.840 Base-Backbone interact. energy: -3.808 local terms energy: -700.479888 where: bonds (distance) C4'-P energy: -140.526 bonds (distance) P-C4' energy: -133.448 flat angles C4'-P-C4' energy: -139.274 flat angles P-C4'-P energy: -104.990 tors. eta vs tors. theta energy: -182.243 Dist. restrs. and SS energy: 73.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -1905.249599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.249599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.686146 (E_RNA) where: Base-Base interactions energy: -1319.941 where: short stacking energy: -600.766 Base-Backbone interact. energy: -1.002 local terms energy: -656.743866 where: bonds (distance) C4'-P energy: -136.198 bonds (distance) P-C4' energy: -125.996 flat angles C4'-P-C4' energy: -143.581 flat angles P-C4'-P energy: -77.345 tors. eta vs tors. theta energy: -173.625 Dist. restrs. and SS energy: 72.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -1745.937190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.937190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.627706 (E_RNA) where: Base-Base interactions energy: -1217.729 where: short stacking energy: -568.207 Base-Backbone interact. energy: -2.087 local terms energy: -617.811548 where: bonds (distance) C4'-P energy: -122.274 bonds (distance) P-C4' energy: -122.061 flat angles C4'-P-C4' energy: -143.547 flat angles P-C4'-P energy: -74.306 tors. eta vs tors. theta energy: -155.623 Dist. restrs. and SS energy: 91.691 (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: 5 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -1670.897266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.897266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.891645 (E_RNA) where: Base-Base interactions energy: -1183.761 where: short stacking energy: -512.183 Base-Backbone interact. energy: -3.323 local terms energy: -569.806851 where: bonds (distance) C4'-P energy: -108.928 bonds (distance) P-C4' energy: -119.477 flat angles C4'-P-C4' energy: -124.820 flat angles P-C4'-P energy: -86.836 tors. eta vs tors. theta energy: -129.747 Dist. restrs. and SS energy: 85.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -1502.803638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.803638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.608137 (E_RNA) where: Base-Base interactions energy: -1030.817 where: short stacking energy: -481.670 Base-Backbone interact. energy: 2.779 local terms energy: -580.570514 where: bonds (distance) C4'-P energy: -123.348 bonds (distance) P-C4' energy: -128.071 flat angles C4'-P-C4' energy: -119.824 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -131.141 Dist. restrs. and SS energy: 105.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -1287.731666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.731666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.616702 (E_RNA) where: Base-Base interactions energy: -923.955 where: short stacking energy: -417.086 Base-Backbone interact. energy: -1.384 local terms energy: -484.277070 where: bonds (distance) C4'-P energy: -88.182 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -96.389 flat angles P-C4'-P energy: -69.812 tors. eta vs tors. theta energy: -101.777 Dist. restrs. and SS energy: 121.885 (S_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: 144 Temperature: 1.350000 Total energy: -1077.054430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.054430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.081758 (E_RNA) where: Base-Base interactions energy: -679.244 where: short stacking energy: -314.348 Base-Backbone interact. energy: 1.911 local terms energy: -498.748344 where: bonds (distance) C4'-P energy: -100.962 bonds (distance) P-C4' energy: -128.062 flat angles C4'-P-C4' energy: -123.343 flat angles P-C4'-P energy: -76.832 tors. eta vs tors. theta energy: -69.549 Dist. restrs. and SS energy: 99.027 (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: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2075.686132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.686132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.259142 (E_RNA) where: Base-Base interactions energy: -1439.766 where: short stacking energy: -641.204 Base-Backbone interact. energy: -3.802 local terms energy: -709.690397 where: bonds (distance) C4'-P energy: -145.477 bonds (distance) P-C4' energy: -135.617 flat angles C4'-P-C4' energy: -156.514 flat angles P-C4'-P energy: -101.592 tors. eta vs tors. theta energy: -170.491 Dist. restrs. and SS energy: 77.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -2023.602973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.602973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.350523 (E_RNA) where: Base-Base interactions energy: -1387.556 where: short stacking energy: -653.462 Base-Backbone interact. energy: 0.276 local terms energy: -712.070242 where: bonds (distance) C4'-P energy: -126.791 bonds (distance) P-C4' energy: -133.670 flat angles C4'-P-C4' energy: -159.232 flat angles P-C4'-P energy: -105.476 tors. eta vs tors. theta energy: -186.901 Dist. restrs. and SS energy: 75.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -1907.996816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.996816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.598596 (E_RNA) where: Base-Base interactions energy: -1312.629 where: short stacking energy: -595.152 Base-Backbone interact. energy: -2.230 local terms energy: -671.739024 where: bonds (distance) C4'-P energy: -132.007 bonds (distance) P-C4' energy: -126.468 flat angles C4'-P-C4' energy: -146.938 flat angles P-C4'-P energy: -92.415 tors. eta vs tors. theta energy: -173.912 Dist. restrs. and SS energy: 78.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -1758.005049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.005049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.194419 (E_RNA) where: Base-Base interactions energy: -1213.487 where: short stacking energy: -557.537 Base-Backbone interact. energy: -1.906 local terms energy: -635.801737 where: bonds (distance) C4'-P energy: -124.753 bonds (distance) P-C4' energy: -119.053 flat angles C4'-P-C4' energy: -142.344 flat angles P-C4'-P energy: -88.989 tors. eta vs tors. theta energy: -160.663 Dist. restrs. and SS energy: 93.189 (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: 5 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -1671.020504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.020504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.962006 (E_RNA) where: Base-Base interactions energy: -1133.213 where: short stacking energy: -506.655 Base-Backbone interact. energy: -2.840 local terms energy: -626.908228 where: bonds (distance) C4'-P energy: -136.284 bonds (distance) P-C4' energy: -124.147 flat angles C4'-P-C4' energy: -149.453 flat angles P-C4'-P energy: -74.385 tors. eta vs tors. theta energy: -142.640 Dist. restrs. and SS energy: 91.942 (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: 2 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -1532.484654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.484654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.575256 (E_RNA) where: Base-Base interactions energy: -1033.538 where: short stacking energy: -482.399 Base-Backbone interact. energy: 0.177 local terms energy: -605.214139 where: bonds (distance) C4'-P energy: -120.901 bonds (distance) P-C4' energy: -125.692 flat angles C4'-P-C4' energy: -139.419 flat angles P-C4'-P energy: -87.413 tors. eta vs tors. theta energy: -131.789 Dist. restrs. and SS energy: 106.091 (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: 3 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -1255.582981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.582981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.597468 (E_RNA) where: Base-Base interactions energy: -882.044 where: short stacking energy: -411.060 Base-Backbone interact. energy: -0.449 local terms energy: -486.104981 where: bonds (distance) C4'-P energy: -105.756 bonds (distance) P-C4' energy: -87.176 flat angles C4'-P-C4' energy: -128.840 flat angles P-C4'-P energy: -67.132 tors. eta vs tors. theta energy: -97.202 Dist. restrs. and SS energy: 113.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1089.264439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.264439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.918599 (E_RNA) where: Base-Base interactions energy: -710.259 where: short stacking energy: -337.704 Base-Backbone interact. energy: 2.416 local terms energy: -474.075579 where: bonds (distance) C4'-P energy: -102.731 bonds (distance) P-C4' energy: -100.574 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -71.159 tors. eta vs tors. theta energy: -86.864 Dist. restrs. and SS energy: 92.654 (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: 146 Temperature: 0.900000 Total energy: -2130.700691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.700691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.698280 (E_RNA) where: Base-Base interactions energy: -1437.268 where: short stacking energy: -670.038 Base-Backbone interact. energy: -1.341 local terms energy: -768.089391 where: bonds (distance) C4'-P energy: -148.802 bonds (distance) P-C4' energy: -165.704 flat angles C4'-P-C4' energy: -160.420 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -199.049 Dist. restrs. and SS energy: 75.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -2054.319386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.319386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.632644 (E_RNA) where: Base-Base interactions energy: -1429.213 where: short stacking energy: -625.769 Base-Backbone interact. energy: -3.494 local terms energy: -698.925532 where: bonds (distance) C4'-P energy: -139.995 bonds (distance) P-C4' energy: -142.184 flat angles C4'-P-C4' energy: -150.888 flat angles P-C4'-P energy: -93.314 tors. eta vs tors. theta energy: -172.544 Dist. restrs. and SS energy: 77.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -1898.490061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.490061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.203493 (E_RNA) where: Base-Base interactions energy: -1332.947 where: short stacking energy: -599.858 Base-Backbone interact. energy: -0.988 local terms energy: -638.268466 where: bonds (distance) C4'-P energy: -118.227 bonds (distance) P-C4' energy: -135.003 flat angles C4'-P-C4' energy: -135.801 flat angles P-C4'-P energy: -81.789 tors. eta vs tors. theta energy: -167.448 Dist. restrs. and SS energy: 73.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -1728.761576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.761576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.650715 (E_RNA) where: Base-Base interactions energy: -1199.475 where: short stacking energy: -569.610 Base-Backbone interact. energy: -5.529 local terms energy: -618.647272 where: bonds (distance) C4'-P energy: -95.406 bonds (distance) P-C4' energy: -129.504 flat angles C4'-P-C4' energy: -141.108 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -159.722 Dist. restrs. and SS energy: 94.889 (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: 5 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -1640.613149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.613149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.128247 (E_RNA) where: Base-Base interactions energy: -1147.402 where: short stacking energy: -513.897 Base-Backbone interact. energy: -3.790 local terms energy: -581.936359 where: bonds (distance) C4'-P energy: -120.674 bonds (distance) P-C4' energy: -128.940 flat angles C4'-P-C4' energy: -122.035 flat angles P-C4'-P energy: -67.457 tors. eta vs tors. theta energy: -142.830 Dist. restrs. and SS energy: 92.515 (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: 2 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -1504.979489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.979489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.180099 (E_RNA) where: Base-Base interactions energy: -1036.140 where: short stacking energy: -484.374 Base-Backbone interact. energy: -0.847 local terms energy: -575.192861 where: bonds (distance) C4'-P energy: -119.972 bonds (distance) P-C4' energy: -115.750 flat angles C4'-P-C4' energy: -143.013 flat angles P-C4'-P energy: -80.406 tors. eta vs tors. theta energy: -116.051 Dist. restrs. and SS energy: 107.201 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1347.197171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.197171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.076968 (E_RNA) where: Base-Base interactions energy: -931.657 where: short stacking energy: -410.424 Base-Backbone interact. energy: 0.414 local terms energy: -516.833882 where: bonds (distance) C4'-P energy: -100.322 bonds (distance) P-C4' energy: -122.666 flat angles C4'-P-C4' energy: -111.018 flat angles P-C4'-P energy: -71.805 tors. eta vs tors. theta energy: -111.023 Dist. restrs. and SS energy: 100.880 (S_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: 146 Temperature: 1.350000 Total energy: -1032.855411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.855411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.422376 (E_RNA) where: Base-Base interactions energy: -682.485 where: short stacking energy: -319.837 Base-Backbone interact. energy: -1.975 local terms energy: -445.962499 where: bonds (distance) C4'-P energy: -100.373 bonds (distance) P-C4' energy: -134.115 flat angles C4'-P-C4' energy: -102.321 flat angles P-C4'-P energy: -51.668 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 97.567 (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: 147 Temperature: 0.900000 Total energy: -2112.438963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.438963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.248997 (E_RNA) where: Base-Base interactions energy: -1444.818 where: short stacking energy: -688.411 Base-Backbone interact. energy: -1.381 local terms energy: -739.050903 where: bonds (distance) C4'-P energy: -146.458 bonds (distance) P-C4' energy: -139.840 flat angles C4'-P-C4' energy: -151.936 flat angles P-C4'-P energy: -104.809 tors. eta vs tors. theta energy: -196.007 Dist. restrs. and SS energy: 72.810 (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: 6 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -2024.677896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.677896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.530712 (E_RNA) where: Base-Base interactions energy: -1399.887 where: short stacking energy: -635.252 Base-Backbone interact. energy: -2.056 local terms energy: -700.587527 where: bonds (distance) C4'-P energy: -131.781 bonds (distance) P-C4' energy: -148.384 flat angles C4'-P-C4' energy: -154.813 flat angles P-C4'-P energy: -106.786 tors. eta vs tors. theta energy: -158.824 Dist. restrs. and SS energy: 77.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -1874.939903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.939903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.395351 (E_RNA) where: Base-Base interactions energy: -1282.719 where: short stacking energy: -588.056 Base-Backbone interact. energy: -3.318 local terms energy: -672.358618 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -131.336 flat angles C4'-P-C4' energy: -140.461 flat angles P-C4'-P energy: -84.622 tors. eta vs tors. theta energy: -175.281 Dist. restrs. and SS energy: 83.455 (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: 4 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -1721.346585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.346585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.731824 (E_RNA) where: Base-Base interactions energy: -1168.821 where: short stacking energy: -517.533 Base-Backbone interact. energy: -4.457 local terms energy: -630.454251 where: bonds (distance) C4'-P energy: -120.079 bonds (distance) P-C4' energy: -112.720 flat angles C4'-P-C4' energy: -143.703 flat angles P-C4'-P energy: -93.161 tors. eta vs tors. theta energy: -160.792 Dist. restrs. and SS energy: 82.385 (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: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -1668.517247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.517247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.677506 (E_RNA) where: Base-Base interactions energy: -1176.636 where: short stacking energy: -522.674 Base-Backbone interact. energy: -3.253 local terms energy: -580.788699 where: bonds (distance) C4'-P energy: -122.705 bonds (distance) P-C4' energy: -125.817 flat angles C4'-P-C4' energy: -124.324 flat angles P-C4'-P energy: -70.350 tors. eta vs tors. theta energy: -137.592 Dist. restrs. and SS energy: 92.160 (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: 147 Temperature: 1.221429 Total energy: -1503.148905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.148905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.472548 (E_RNA) where: Base-Base interactions energy: -1055.980 where: short stacking energy: -474.986 Base-Backbone interact. energy: -3.405 local terms energy: -552.087117 where: bonds (distance) C4'-P energy: -123.095 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -126.254 flat angles P-C4'-P energy: -59.453 tors. eta vs tors. theta energy: -129.638 Dist. restrs. and SS energy: 108.324 (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: 147 Temperature: 1.285714 Total energy: -1279.683434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.683434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.361371 (E_RNA) where: Base-Base interactions energy: -892.986 where: short stacking energy: -403.852 Base-Backbone interact. energy: 0.739 local terms energy: -516.114432 where: bonds (distance) C4'-P energy: -105.927 bonds (distance) P-C4' energy: -114.077 flat angles C4'-P-C4' energy: -124.849 flat angles P-C4'-P energy: -62.787 tors. eta vs tors. theta energy: -108.475 Dist. restrs. and SS energy: 128.678 (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: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1081.806918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.806918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.564415 (E_RNA) where: Base-Base interactions energy: -762.718 where: short stacking energy: -372.208 Base-Backbone interact. energy: 0.837 local terms energy: -434.684039 where: bonds (distance) C4'-P energy: -96.183 bonds (distance) P-C4' energy: -102.972 flat angles C4'-P-C4' energy: -99.085 flat angles P-C4'-P energy: -50.930 tors. eta vs tors. theta energy: -85.515 Dist. restrs. and SS energy: 114.757 (S_DIST_RNA) chem. 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: -2107.950646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.950646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.020688 (E_RNA) where: Base-Base interactions energy: -1466.549 where: short stacking energy: -681.644 Base-Backbone interact. energy: -1.153 local terms energy: -712.318203 where: bonds (distance) C4'-P energy: -139.050 bonds (distance) P-C4' energy: -141.195 flat angles C4'-P-C4' energy: -154.634 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -192.253 Dist. restrs. and SS energy: 72.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -1992.205460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.205460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.917259 (E_RNA) where: Base-Base interactions energy: -1384.574 where: short stacking energy: -594.487 Base-Backbone interact. energy: -2.587 local terms energy: -687.756410 where: bonds (distance) C4'-P energy: -134.100 bonds (distance) P-C4' energy: -145.058 flat angles C4'-P-C4' energy: -148.710 flat angles P-C4'-P energy: -99.469 tors. eta vs tors. theta energy: -160.420 Dist. restrs. and SS energy: 82.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -1916.221613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.221613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.120231 (E_RNA) where: Base-Base interactions energy: -1303.589 where: short stacking energy: -593.735 Base-Backbone interact. energy: -4.068 local terms energy: -690.462714 where: bonds (distance) C4'-P energy: -143.390 bonds (distance) P-C4' energy: -142.627 flat angles C4'-P-C4' energy: -150.016 flat angles P-C4'-P energy: -83.691 tors. eta vs tors. theta energy: -170.740 Dist. restrs. and SS energy: 81.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -1748.073449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.073449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.918791 (E_RNA) where: Base-Base interactions energy: -1208.857 where: short stacking energy: -550.130 Base-Backbone interact. energy: -6.577 local terms energy: -621.485052 where: bonds (distance) C4'-P energy: -109.222 bonds (distance) P-C4' energy: -120.588 flat angles C4'-P-C4' energy: -140.445 flat angles P-C4'-P energy: -94.209 tors. eta vs tors. theta energy: -157.021 Dist. restrs. and SS energy: 88.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -1666.322250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.322250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.667795 (E_RNA) where: Base-Base interactions energy: -1188.878 where: short stacking energy: -519.321 Base-Backbone interact. energy: 0.414 local terms energy: -579.203803 where: bonds (distance) C4'-P energy: -110.428 bonds (distance) P-C4' energy: -126.360 flat angles C4'-P-C4' energy: -127.218 flat angles P-C4'-P energy: -79.824 tors. eta vs tors. theta energy: -135.374 Dist. restrs. and SS energy: 101.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -1527.558999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.558999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.880409 (E_RNA) where: Base-Base interactions energy: -1052.837 where: short stacking energy: -504.794 Base-Backbone interact. energy: -2.911 local terms energy: -563.132382 where: bonds (distance) C4'-P energy: -110.576 bonds (distance) P-C4' energy: -123.850 flat angles C4'-P-C4' energy: -123.235 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -138.356 Dist. restrs. and SS energy: 91.321 (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: 148 Temperature: 1.285714 Total energy: -1237.777722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1237.777722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.902655 (E_RNA) where: Base-Base interactions energy: -858.298 where: short stacking energy: -383.378 Base-Backbone interact. energy: -1.560 local terms energy: -498.045085 where: bonds (distance) C4'-P energy: -104.015 bonds (distance) P-C4' energy: -112.755 flat angles C4'-P-C4' energy: -100.240 flat angles P-C4'-P energy: -87.121 tors. eta vs tors. theta energy: -93.913 Dist. restrs. and SS energy: 120.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1051.171168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.171168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.728096 (E_RNA) where: Base-Base interactions energy: -700.752 where: short stacking energy: -328.452 Base-Backbone interact. energy: 1.311 local terms energy: -456.286816 where: bonds (distance) C4'-P energy: -91.257 bonds (distance) P-C4' energy: -117.202 flat angles C4'-P-C4' energy: -114.905 flat angles P-C4'-P energy: -57.297 tors. eta vs tors. theta energy: -75.627 Dist. restrs. and SS energy: 104.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2105.176157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.176157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.636143 (E_RNA) where: Base-Base interactions energy: -1440.821 where: short stacking energy: -673.660 Base-Backbone interact. energy: -2.356 local terms energy: -734.458867 where: bonds (distance) C4'-P energy: -149.558 bonds (distance) P-C4' energy: -133.369 flat angles C4'-P-C4' energy: -147.511 flat angles P-C4'-P energy: -112.418 tors. eta vs tors. theta energy: -191.602 Dist. restrs. and SS energy: 72.460 (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: 6 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -1975.181705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.181705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.801954 (E_RNA) where: Base-Base interactions energy: -1369.816 where: short stacking energy: -578.592 Base-Backbone interact. energy: -3.145 local terms energy: -670.840987 where: bonds (distance) C4'-P energy: -133.441 bonds (distance) P-C4' energy: -138.743 flat angles C4'-P-C4' energy: -147.402 flat angles P-C4'-P energy: -94.940 tors. eta vs tors. theta energy: -156.316 Dist. restrs. and SS energy: 68.620 (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: 1 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -1923.979498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.979498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.237920 (E_RNA) where: Base-Base interactions energy: -1326.049 where: short stacking energy: -607.991 Base-Backbone interact. energy: -0.486 local terms energy: -681.703599 where: bonds (distance) C4'-P energy: -141.261 bonds (distance) P-C4' energy: -134.524 flat angles C4'-P-C4' energy: -151.589 flat angles P-C4'-P energy: -77.056 tors. eta vs tors. theta energy: -177.274 Dist. restrs. and SS energy: 84.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -1774.553935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.553935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.413264 (E_RNA) where: Base-Base interactions energy: -1236.811 where: short stacking energy: -548.924 Base-Backbone interact. energy: 0.226 local terms energy: -632.828713 where: bonds (distance) C4'-P energy: -125.003 bonds (distance) P-C4' energy: -122.489 flat angles C4'-P-C4' energy: -130.251 flat angles P-C4'-P energy: -88.216 tors. eta vs tors. theta energy: -166.870 Dist. restrs. and SS energy: 94.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -1630.609611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.609611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.589522 (E_RNA) where: Base-Base interactions energy: -1127.987 where: short stacking energy: -511.440 Base-Backbone interact. energy: -2.195 local terms energy: -597.407493 where: bonds (distance) C4'-P energy: -123.472 bonds (distance) P-C4' energy: -120.914 flat angles C4'-P-C4' energy: -130.506 flat angles P-C4'-P energy: -90.407 tors. eta vs tors. theta energy: -132.109 Dist. restrs. and SS energy: 96.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -1454.203627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.203627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.258447 (E_RNA) where: Base-Base interactions energy: -987.202 where: short stacking energy: -481.015 Base-Backbone interact. energy: -2.741 local terms energy: -558.315641 where: bonds (distance) C4'-P energy: -111.645 bonds (distance) P-C4' energy: -130.697 flat angles C4'-P-C4' energy: -120.394 flat angles P-C4'-P energy: -67.640 tors. eta vs tors. theta energy: -127.939 Dist. restrs. and SS energy: 94.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -1253.863298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.863298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.957615 (E_RNA) where: Base-Base interactions energy: -882.080 where: short stacking energy: -385.687 Base-Backbone interact. energy: 0.466 local terms energy: -478.343744 where: bonds (distance) C4'-P energy: -115.121 bonds (distance) P-C4' energy: -114.196 flat angles C4'-P-C4' energy: -120.072 flat angles P-C4'-P energy: -45.990 tors. eta vs tors. theta energy: -82.965 Dist. restrs. and SS energy: 106.094 (S_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: 149 Temperature: 1.350000 Total energy: -1188.824299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.824299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.956076 (E_RNA) where: Base-Base interactions energy: -781.628 where: short stacking energy: -381.492 Base-Backbone interact. energy: 0.500 local terms energy: -484.828048 where: bonds (distance) C4'-P energy: -119.341 bonds (distance) P-C4' energy: -99.234 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -67.390 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: 77.132 (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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2118.680321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.680321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.867953 (E_RNA) where: Base-Base interactions energy: -1458.797 where: short stacking energy: -691.388 Base-Backbone interact. energy: -1.905 local terms energy: -733.165632 where: bonds (distance) C4'-P energy: -128.259 bonds (distance) P-C4' energy: -144.231 flat angles C4'-P-C4' energy: -150.594 flat angles P-C4'-P energy: -110.481 tors. eta vs tors. theta energy: -199.600 Dist. restrs. and SS energy: 75.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -1965.088212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.088212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.430062 (E_RNA) where: Base-Base interactions energy: -1346.915 where: short stacking energy: -595.866 Base-Backbone interact. energy: -2.560 local terms energy: -691.955072 where: bonds (distance) C4'-P energy: -136.282 bonds (distance) P-C4' energy: -141.003 flat angles C4'-P-C4' energy: -156.125 flat angles P-C4'-P energy: -101.879 tors. eta vs tors. theta energy: -156.666 Dist. restrs. and SS energy: 76.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -1895.347689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.347689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.270131 (E_RNA) where: Base-Base interactions energy: -1328.147 where: short stacking energy: -594.716 Base-Backbone interact. energy: -0.378 local terms energy: -651.744790 where: bonds (distance) C4'-P energy: -125.604 bonds (distance) P-C4' energy: -136.854 flat angles C4'-P-C4' energy: -130.053 flat angles P-C4'-P energy: -84.861 tors. eta vs tors. theta energy: -174.373 Dist. restrs. and SS energy: 84.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -1741.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.448791 (E_RNA) where: Base-Base interactions energy: -1218.090 where: short stacking energy: -571.796 Base-Backbone interact. energy: -2.603 local terms energy: -603.755248 where: bonds (distance) C4'-P energy: -115.044 bonds (distance) P-C4' energy: -131.334 flat angles C4'-P-C4' energy: -132.939 flat angles P-C4'-P energy: -81.986 tors. eta vs tors. theta energy: -142.452 Dist. restrs. and SS energy: 83.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -1619.997976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.997976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.138816 (E_RNA) where: Base-Base interactions energy: -1133.450 where: short stacking energy: -508.078 Base-Backbone interact. energy: 4.077 local terms energy: -588.765912 where: bonds (distance) C4'-P energy: -123.852 bonds (distance) P-C4' energy: -110.896 flat angles C4'-P-C4' energy: -134.923 flat angles P-C4'-P energy: -85.071 tors. eta vs tors. theta energy: -134.024 Dist. restrs. and SS energy: 98.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -1503.430825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.430825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.172964 (E_RNA) where: Base-Base interactions energy: -1008.383 where: short stacking energy: -474.770 Base-Backbone interact. energy: -4.011 local terms energy: -563.778567 where: bonds (distance) C4'-P energy: -113.403 bonds (distance) P-C4' energy: -118.806 flat angles C4'-P-C4' energy: -126.759 flat angles P-C4'-P energy: -74.748 tors. eta vs tors. theta energy: -130.063 Dist. restrs. and SS energy: 72.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -1241.382181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.382181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.257884 (E_RNA) where: Base-Base interactions energy: -858.716 where: short stacking energy: -400.116 Base-Backbone interact. energy: -1.509 local terms energy: -505.033267 where: bonds (distance) C4'-P energy: -117.827 bonds (distance) P-C4' energy: -120.706 flat angles C4'-P-C4' energy: -102.381 flat angles P-C4'-P energy: -53.375 tors. eta vs tors. theta energy: -110.744 Dist. restrs. and SS energy: 123.876 (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: 8 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1134.758265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.758265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.023108 (E_RNA) where: Base-Base interactions energy: -784.468 where: short stacking energy: -355.763 Base-Backbone interact. energy: 6.592 local terms energy: -458.147074 where: bonds (distance) C4'-P energy: -109.578 bonds (distance) P-C4' energy: -104.979 flat angles C4'-P-C4' energy: -97.413 flat angles P-C4'-P energy: -69.520 tors. eta vs tors. theta energy: -76.656 Dist. restrs. and SS energy: 101.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2119.058244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.058244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.229334 (E_RNA) where: Base-Base interactions energy: -1446.332 where: short stacking energy: -675.140 Base-Backbone interact. energy: 0.149 local terms energy: -745.046187 where: bonds (distance) C4'-P energy: -131.760 bonds (distance) P-C4' energy: -144.498 flat angles C4'-P-C4' energy: -168.328 flat angles P-C4'-P energy: -100.653 tors. eta vs tors. theta energy: -199.807 Dist. restrs. and SS energy: 72.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -1966.034847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.034847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.749706 (E_RNA) where: Base-Base interactions energy: -1362.314 where: short stacking energy: -625.869 Base-Backbone interact. energy: -2.144 local terms energy: -688.292547 where: bonds (distance) C4'-P energy: -138.056 bonds (distance) P-C4' energy: -138.337 flat angles C4'-P-C4' energy: -155.743 flat angles P-C4'-P energy: -83.255 tors. eta vs tors. theta energy: -172.902 Dist. restrs. and SS energy: 86.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -1877.964945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.964945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.416199 (E_RNA) where: Base-Base interactions energy: -1323.998 where: short stacking energy: -573.941 Base-Backbone interact. energy: 0.905 local terms energy: -632.322905 where: bonds (distance) C4'-P energy: -127.748 bonds (distance) P-C4' energy: -129.207 flat angles C4'-P-C4' energy: -134.926 flat angles P-C4'-P energy: -83.585 tors. eta vs tors. theta energy: -156.857 Dist. restrs. and SS energy: 77.451 (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: 151 Temperature: 1.092857 Total energy: -1759.002666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.002666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.449717 (E_RNA) where: Base-Base interactions energy: -1258.230 where: short stacking energy: -579.352 Base-Backbone interact. energy: -0.582 local terms energy: -596.637545 where: bonds (distance) C4'-P energy: -123.067 bonds (distance) P-C4' energy: -127.780 flat angles C4'-P-C4' energy: -135.763 flat angles P-C4'-P energy: -54.772 tors. eta vs tors. theta energy: -155.257 Dist. restrs. and SS energy: 96.447 (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: 151 Temperature: 1.157143 Total energy: -1629.882691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.882691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.005745 (E_RNA) where: Base-Base interactions energy: -1148.178 where: short stacking energy: -485.258 Base-Backbone interact. energy: -3.280 local terms energy: -571.547379 where: bonds (distance) C4'-P energy: -117.413 bonds (distance) P-C4' energy: -122.688 flat angles C4'-P-C4' energy: -129.382 flat angles P-C4'-P energy: -75.927 tors. eta vs tors. theta energy: -126.137 Dist. restrs. and SS energy: 93.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -1461.810436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.810436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.552389 (E_RNA) where: Base-Base interactions energy: -1013.591 where: short stacking energy: -465.681 Base-Backbone interact. energy: -3.656 local terms energy: -540.305602 where: bonds (distance) C4'-P energy: -101.524 bonds (distance) P-C4' energy: -122.179 flat angles C4'-P-C4' energy: -101.805 flat angles P-C4'-P energy: -78.434 tors. eta vs tors. theta energy: -136.364 Dist. restrs. and SS energy: 95.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -1243.709270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.709270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.244995 (E_RNA) where: Base-Base interactions energy: -854.488 where: short stacking energy: -418.609 Base-Backbone interact. energy: -1.099 local terms energy: -513.657498 where: bonds (distance) C4'-P energy: -115.919 bonds (distance) P-C4' energy: -115.894 flat angles C4'-P-C4' energy: -114.050 flat angles P-C4'-P energy: -68.057 tors. eta vs tors. theta energy: -99.738 Dist. restrs. and SS energy: 125.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1176.409754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.409754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.607145 (E_RNA) where: Base-Base interactions energy: -822.113 where: short stacking energy: -386.200 Base-Backbone interact. energy: 4.774 local terms energy: -460.268684 where: bonds (distance) C4'-P energy: -116.508 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -107.663 flat angles P-C4'-P energy: -63.856 tors. eta vs tors. theta energy: -83.923 Dist. restrs. and SS energy: 101.197 (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: 152 Temperature: 0.900000 Total energy: -2092.170109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.170109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.456790 (E_RNA) where: Base-Base interactions energy: -1428.306 where: short stacking energy: -675.213 Base-Backbone interact. energy: -1.463 local terms energy: -741.688083 where: bonds (distance) C4'-P energy: -145.612 bonds (distance) P-C4' energy: -138.650 flat angles C4'-P-C4' energy: -146.489 flat angles P-C4'-P energy: -116.329 tors. eta vs tors. theta energy: -194.609 Dist. restrs. and SS energy: 79.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -1981.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.779732 (E_RNA) where: Base-Base interactions energy: -1366.029 where: short stacking energy: -638.880 Base-Backbone interact. energy: -3.200 local terms energy: -701.550467 where: bonds (distance) C4'-P energy: -120.023 bonds (distance) P-C4' energy: -137.957 flat angles C4'-P-C4' energy: -169.863 flat angles P-C4'-P energy: -89.703 tors. eta vs tors. theta energy: -184.005 Dist. restrs. and SS energy: 89.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -1857.684687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.684687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.746977 (E_RNA) where: Base-Base interactions energy: -1298.687 where: short stacking energy: -580.207 Base-Backbone interact. energy: -2.811 local terms energy: -635.248588 where: bonds (distance) C4'-P energy: -134.960 bonds (distance) P-C4' energy: -125.206 flat angles C4'-P-C4' energy: -139.515 flat angles P-C4'-P energy: -82.447 tors. eta vs tors. theta energy: -153.122 Dist. restrs. and SS energy: 79.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -1771.416146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.416146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.849637 (E_RNA) where: Base-Base interactions energy: -1217.004 where: short stacking energy: -556.372 Base-Backbone interact. energy: -1.234 local terms energy: -647.611296 where: bonds (distance) C4'-P energy: -129.897 bonds (distance) P-C4' energy: -154.103 flat angles C4'-P-C4' energy: -131.478 flat angles P-C4'-P energy: -70.937 tors. eta vs tors. theta energy: -161.196 Dist. restrs. and SS energy: 94.433 (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: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -1624.060420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.060420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.486909 (E_RNA) where: Base-Base interactions energy: -1172.173 where: short stacking energy: -528.552 Base-Backbone interact. energy: 1.534 local terms energy: -540.848364 where: bonds (distance) C4'-P energy: -117.671 bonds (distance) P-C4' energy: -105.996 flat angles C4'-P-C4' energy: -110.830 flat angles P-C4'-P energy: -71.333 tors. eta vs tors. theta energy: -135.019 Dist. restrs. and SS energy: 87.426 (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: 2 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -1513.448500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.448500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.870789 (E_RNA) where: Base-Base interactions energy: -1043.951 where: short stacking energy: -476.177 Base-Backbone interact. energy: 3.296 local terms energy: -575.215346 where: bonds (distance) C4'-P energy: -122.538 bonds (distance) P-C4' energy: -115.817 flat angles C4'-P-C4' energy: -129.349 flat angles P-C4'-P energy: -72.245 tors. eta vs tors. theta energy: -135.268 Dist. restrs. and SS energy: 102.422 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1316.874738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.874738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.375026 (E_RNA) where: Base-Base interactions energy: -927.872 where: short stacking energy: -412.459 Base-Backbone interact. energy: -0.126 local terms energy: -501.376818 where: bonds (distance) C4'-P energy: -116.614 bonds (distance) P-C4' energy: -112.380 flat angles C4'-P-C4' energy: -112.506 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -90.391 Dist. restrs. and SS energy: 112.500 (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: 152 Temperature: 1.350000 Total energy: -1181.649074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.649074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.835596 (E_RNA) where: Base-Base interactions energy: -793.385 where: short stacking energy: -360.344 Base-Backbone interact. energy: -2.172 local terms energy: -491.278609 where: bonds (distance) C4'-P energy: -118.428 bonds (distance) P-C4' energy: -113.380 flat angles C4'-P-C4' energy: -100.119 flat angles P-C4'-P energy: -62.451 tors. eta vs tors. theta energy: -96.901 Dist. restrs. and SS energy: 105.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2110.713854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.713854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.801176 (E_RNA) where: Base-Base interactions energy: -1454.879 where: short stacking energy: -681.463 Base-Backbone interact. energy: -2.836 local terms energy: -720.085621 where: bonds (distance) C4'-P energy: -125.868 bonds (distance) P-C4' energy: -135.196 flat angles C4'-P-C4' energy: -150.666 flat angles P-C4'-P energy: -109.631 tors. eta vs tors. theta energy: -198.724 Dist. restrs. and SS energy: 67.087 (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: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -1927.933668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.933668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.467390 (E_RNA) where: Base-Base interactions energy: -1345.282 where: short stacking energy: -627.706 Base-Backbone interact. energy: -0.579 local terms energy: -670.606521 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -156.250 flat angles C4'-P-C4' energy: -141.146 flat angles P-C4'-P energy: -76.922 tors. eta vs tors. theta energy: -174.763 Dist. restrs. and SS energy: 88.534 (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: 153 Temperature: 1.028571 Total energy: -1899.916568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.916568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.024955 (E_RNA) where: Base-Base interactions energy: -1325.275 where: short stacking energy: -590.541 Base-Backbone interact. energy: -1.734 local terms energy: -659.016010 where: bonds (distance) C4'-P energy: -134.241 bonds (distance) P-C4' energy: -124.544 flat angles C4'-P-C4' energy: -136.833 flat angles P-C4'-P energy: -109.848 tors. eta vs tors. theta energy: -153.549 Dist. restrs. and SS energy: 86.108 (S_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: 153 Temperature: 1.092857 Total energy: -1779.480883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.480883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.324863 (E_RNA) where: Base-Base interactions energy: -1242.048 where: short stacking energy: -539.576 Base-Backbone interact. energy: -1.889 local terms energy: -637.388131 where: bonds (distance) C4'-P energy: -130.444 bonds (distance) P-C4' energy: -122.432 flat angles C4'-P-C4' energy: -147.552 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -165.509 Dist. restrs. and SS energy: 101.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -1691.535607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.535607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.394667 (E_RNA) where: Base-Base interactions energy: -1192.902 where: short stacking energy: -532.647 Base-Backbone interact. energy: 1.944 local terms energy: -596.436375 where: bonds (distance) C4'-P energy: -121.286 bonds (distance) P-C4' energy: -120.817 flat angles C4'-P-C4' energy: -129.736 flat angles P-C4'-P energy: -80.083 tors. eta vs tors. theta energy: -144.515 Dist. restrs. and SS energy: 95.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -1453.636273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.636273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.585049 (E_RNA) where: Base-Base interactions energy: -1035.903 where: short stacking energy: -444.935 Base-Backbone interact. energy: 0.806 local terms energy: -526.487946 where: bonds (distance) C4'-P energy: -114.905 bonds (distance) P-C4' energy: -135.734 flat angles C4'-P-C4' energy: -93.486 flat angles P-C4'-P energy: -68.265 tors. eta vs tors. theta energy: -114.097 Dist. restrs. and SS energy: 107.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -1251.829353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.829353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.778488 (E_RNA) where: Base-Base interactions energy: -819.705 where: short stacking energy: -393.795 Base-Backbone interact. energy: -4.191 local terms energy: -539.881792 where: bonds (distance) C4'-P energy: -118.697 bonds (distance) P-C4' energy: -127.738 flat angles C4'-P-C4' energy: -124.412 flat angles P-C4'-P energy: -55.690 tors. eta vs tors. theta energy: -113.345 Dist. restrs. and SS energy: 111.949 (S_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: 153 Temperature: 1.350000 Total energy: -1150.424849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.424849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.786392 (E_RNA) where: Base-Base interactions energy: -772.998 where: short stacking energy: -370.497 Base-Backbone interact. energy: -2.019 local terms energy: -472.769273 where: bonds (distance) C4'-P energy: -96.757 bonds (distance) P-C4' energy: -117.545 flat angles C4'-P-C4' energy: -93.973 flat angles P-C4'-P energy: -71.796 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 97.362 (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: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2121.874266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.874266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.196858 (E_RNA) where: Base-Base interactions energy: -1467.762 where: short stacking energy: -659.436 Base-Backbone interact. energy: -2.270 local terms energy: -723.165819 where: bonds (distance) C4'-P energy: -141.337 bonds (distance) P-C4' energy: -138.036 flat angles C4'-P-C4' energy: -159.233 flat angles P-C4'-P energy: -95.467 tors. eta vs tors. theta energy: -189.094 Dist. restrs. and SS energy: 71.323 (S_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: 154 Temperature: 0.964286 Total energy: -2011.744719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.744719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.271631 (E_RNA) where: Base-Base interactions energy: -1388.666 where: short stacking energy: -656.975 Base-Backbone interact. energy: -0.477 local terms energy: -708.129123 where: bonds (distance) C4'-P energy: -142.239 bonds (distance) P-C4' energy: -135.037 flat angles C4'-P-C4' energy: -153.035 flat angles P-C4'-P energy: -89.400 tors. eta vs tors. theta energy: -188.419 Dist. restrs. and SS energy: 85.527 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1877.112148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.112148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.296306 (E_RNA) where: Base-Base interactions energy: -1299.328 where: short stacking energy: -604.419 Base-Backbone interact. energy: 0.195 local terms energy: -653.163081 where: bonds (distance) C4'-P energy: -141.282 bonds (distance) P-C4' energy: -129.475 flat angles C4'-P-C4' energy: -125.773 flat angles P-C4'-P energy: -99.852 tors. eta vs tors. theta energy: -156.781 Dist. restrs. and SS energy: 75.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -1776.909883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.909883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.597350 (E_RNA) where: Base-Base interactions energy: -1260.831 where: short stacking energy: -558.607 Base-Backbone interact. energy: -3.154 local terms energy: -608.612136 where: bonds (distance) C4'-P energy: -106.514 bonds (distance) P-C4' energy: -133.095 flat angles C4'-P-C4' energy: -133.934 flat angles P-C4'-P energy: -76.912 tors. eta vs tors. theta energy: -158.157 Dist. restrs. and SS energy: 95.687 (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: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -1687.806603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.806603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.761589 (E_RNA) where: Base-Base interactions energy: -1213.851 where: short stacking energy: -552.422 Base-Backbone interact. energy: -1.443 local terms energy: -561.467300 where: bonds (distance) C4'-P energy: -120.967 bonds (distance) P-C4' energy: -105.873 flat angles C4'-P-C4' energy: -125.888 flat angles P-C4'-P energy: -64.794 tors. eta vs tors. theta energy: -143.945 Dist. restrs. and SS energy: 88.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -1460.207916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.207916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.171307 (E_RNA) where: Base-Base interactions energy: -1004.049 where: short stacking energy: -453.206 Base-Backbone interact. energy: 2.896 local terms energy: -549.018211 where: bonds (distance) C4'-P energy: -123.264 bonds (distance) P-C4' energy: -128.891 flat angles C4'-P-C4' energy: -123.913 flat angles P-C4'-P energy: -64.652 tors. eta vs tors. theta energy: -108.299 Dist. restrs. and SS energy: 89.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -1271.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.791811 (E_RNA) where: Base-Base interactions energy: -852.421 where: short stacking energy: -385.454 Base-Backbone interact. energy: -3.490 local terms energy: -521.880776 where: bonds (distance) C4'-P energy: -119.597 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -116.606 flat angles P-C4'-P energy: -71.591 tors. eta vs tors. theta energy: -105.257 Dist. restrs. and SS energy: 106.600 (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: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1182.911528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.911528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.352851 (E_RNA) where: Base-Base interactions energy: -811.788 where: short stacking energy: -408.725 Base-Backbone interact. energy: -2.657 local terms energy: -464.908435 where: bonds (distance) C4'-P energy: -97.963 bonds (distance) P-C4' energy: -95.120 flat angles C4'-P-C4' energy: -118.330 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -90.390 Dist. restrs. and SS energy: 96.441 (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: 155 Temperature: 0.900000 Total energy: -2113.277442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.277442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.794729 (E_RNA) where: Base-Base interactions energy: -1456.971 where: short stacking energy: -665.434 Base-Backbone interact. energy: -2.503 local terms energy: -724.319910 where: bonds (distance) C4'-P energy: -127.198 bonds (distance) P-C4' energy: -152.159 flat angles C4'-P-C4' energy: -152.983 flat angles P-C4'-P energy: -102.322 tors. eta vs tors. theta energy: -189.659 Dist. restrs. and SS energy: 70.517 (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: 1 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -1958.456669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.456669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.751271 (E_RNA) where: Base-Base interactions energy: -1356.936 where: short stacking energy: -651.611 Base-Backbone interact. energy: -2.085 local terms energy: -679.731103 where: bonds (distance) C4'-P energy: -126.613 bonds (distance) P-C4' energy: -134.506 flat angles C4'-P-C4' energy: -147.180 flat angles P-C4'-P energy: -94.127 tors. eta vs tors. theta energy: -177.306 Dist. restrs. and SS energy: 80.295 (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: 6 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -1876.277073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.277073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.777095 (E_RNA) where: Base-Base interactions energy: -1323.578 where: short stacking energy: -598.993 Base-Backbone interact. energy: -3.520 local terms energy: -636.678724 where: bonds (distance) C4'-P energy: -122.098 bonds (distance) P-C4' energy: -132.379 flat angles C4'-P-C4' energy: -130.032 flat angles P-C4'-P energy: -89.875 tors. eta vs tors. theta energy: -162.294 Dist. restrs. and SS energy: 87.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -1772.098119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.098119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.821961 (E_RNA) where: Base-Base interactions energy: -1250.528 where: short stacking energy: -555.593 Base-Backbone interact. energy: -0.652 local terms energy: -608.641851 where: bonds (distance) C4'-P energy: -100.703 bonds (distance) P-C4' energy: -121.627 flat angles C4'-P-C4' energy: -140.146 flat angles P-C4'-P energy: -89.062 tors. eta vs tors. theta energy: -157.105 Dist. restrs. and SS energy: 87.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -1612.974107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.974107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.073524 (E_RNA) where: Base-Base interactions energy: -1138.205 where: short stacking energy: -500.203 Base-Backbone interact. energy: -4.626 local terms energy: -559.242808 where: bonds (distance) C4'-P energy: -117.372 bonds (distance) P-C4' energy: -106.916 flat angles C4'-P-C4' energy: -140.062 flat angles P-C4'-P energy: -67.354 tors. eta vs tors. theta energy: -127.539 Dist. restrs. and SS energy: 89.099 (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: 2 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -1460.192836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.192836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.969825 (E_RNA) where: Base-Base interactions energy: -997.837 where: short stacking energy: -443.751 Base-Backbone interact. energy: -2.890 local terms energy: -552.243582 where: bonds (distance) C4'-P energy: -130.148 bonds (distance) P-C4' energy: -112.868 flat angles C4'-P-C4' energy: -117.832 flat angles P-C4'-P energy: -74.381 tors. eta vs tors. theta energy: -117.015 Dist. restrs. and SS energy: 92.777 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1246.757272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.757272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.481726 (E_RNA) where: Base-Base interactions energy: -871.960 where: short stacking energy: -388.788 Base-Backbone interact. energy: 0.519 local terms energy: -487.040440 where: bonds (distance) C4'-P energy: -110.334 bonds (distance) P-C4' energy: -120.519 flat angles C4'-P-C4' energy: -116.417 flat angles P-C4'-P energy: -56.768 tors. eta vs tors. theta energy: -83.002 Dist. restrs. and SS energy: 111.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1127.323524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.323524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.027540 (E_RNA) where: Base-Base interactions energy: -800.253 where: short stacking energy: -385.405 Base-Backbone interact. energy: 1.970 local terms energy: -440.744616 where: bonds (distance) C4'-P energy: -82.788 bonds (distance) P-C4' energy: -98.810 flat angles C4'-P-C4' energy: -112.596 flat angles P-C4'-P energy: -59.018 tors. eta vs tors. theta energy: -87.532 Dist. restrs. and SS energy: 111.704 (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: 156 Temperature: 0.900000 Total energy: -2118.405726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.405726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.243231 (E_RNA) where: Base-Base interactions energy: -1448.706 where: short stacking energy: -655.262 Base-Backbone interact. energy: 2.451 local terms energy: -748.987773 where: bonds (distance) C4'-P energy: -150.761 bonds (distance) P-C4' energy: -140.204 flat angles C4'-P-C4' energy: -153.182 flat angles P-C4'-P energy: -109.599 tors. eta vs tors. theta energy: -195.242 Dist. restrs. and SS energy: 76.838 (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: 1 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -1995.543990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.543990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.844184 (E_RNA) where: Base-Base interactions energy: -1364.187 where: short stacking energy: -626.923 Base-Backbone interact. energy: -1.425 local terms energy: -709.232711 where: bonds (distance) C4'-P energy: -136.822 bonds (distance) P-C4' energy: -129.906 flat angles C4'-P-C4' energy: -161.447 flat angles P-C4'-P energy: -107.632 tors. eta vs tors. theta energy: -173.426 Dist. restrs. and SS energy: 79.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -1896.111243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.111243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.012475 (E_RNA) where: Base-Base interactions energy: -1315.453 where: short stacking energy: -585.882 Base-Backbone interact. energy: -2.338 local terms energy: -659.221966 where: bonds (distance) C4'-P energy: -133.268 bonds (distance) P-C4' energy: -141.128 flat angles C4'-P-C4' energy: -140.387 flat angles P-C4'-P energy: -85.948 tors. eta vs tors. theta energy: -158.491 Dist. restrs. and SS energy: 80.901 (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: 4 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -1737.220462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.220462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.882510 (E_RNA) where: Base-Base interactions energy: -1196.932 where: short stacking energy: -536.758 Base-Backbone interact. energy: -0.829 local terms energy: -618.121437 where: bonds (distance) C4'-P energy: -108.076 bonds (distance) P-C4' energy: -131.061 flat angles C4'-P-C4' energy: -141.572 flat angles P-C4'-P energy: -81.799 tors. eta vs tors. theta energy: -155.614 Dist. restrs. and SS energy: 78.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -1668.201130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.887157 (E_RNA) where: Base-Base interactions energy: -1205.447 where: short stacking energy: -545.835 Base-Backbone interact. energy: -0.967 local terms energy: -545.473027 where: bonds (distance) C4'-P energy: -93.708 bonds (distance) P-C4' energy: -126.708 flat angles C4'-P-C4' energy: -121.501 flat angles P-C4'-P energy: -65.757 tors. eta vs tors. theta energy: -137.799 Dist. restrs. and SS energy: 83.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -1523.886009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.886009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.842853 (E_RNA) where: Base-Base interactions energy: -1067.245 where: short stacking energy: -547.598 Base-Backbone interact. energy: -3.549 local terms energy: -541.049134 where: bonds (distance) C4'-P energy: -95.887 bonds (distance) P-C4' energy: -106.608 flat angles C4'-P-C4' energy: -122.008 flat angles P-C4'-P energy: -75.876 tors. eta vs tors. theta energy: -140.670 Dist. restrs. and SS energy: 87.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -1314.071171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.071171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.469887 (E_RNA) where: Base-Base interactions energy: -889.497 where: short stacking energy: -415.408 Base-Backbone interact. energy: 1.332 local terms energy: -543.305365 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -128.773 flat angles C4'-P-C4' energy: -118.435 flat angles P-C4'-P energy: -71.025 tors. eta vs tors. theta energy: -105.151 Dist. restrs. and SS energy: 117.399 (S_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: 156 Temperature: 1.350000 Total energy: -1146.120092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.120092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.395008 (E_RNA) where: Base-Base interactions energy: -797.870 where: short stacking energy: -360.144 Base-Backbone interact. energy: 3.240 local terms energy: -457.764609 where: bonds (distance) C4'-P energy: -106.158 bonds (distance) P-C4' energy: -96.825 flat angles C4'-P-C4' energy: -101.540 flat angles P-C4'-P energy: -72.799 tors. eta vs tors. theta energy: -80.443 Dist. restrs. and SS energy: 106.275 (S_DIST_RNA) chem. 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: -2103.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.314517 (E_RNA) where: Base-Base interactions energy: -1436.817 where: short stacking energy: -688.984 Base-Backbone interact. energy: -2.482 local terms energy: -745.015471 where: bonds (distance) C4'-P energy: -145.098 bonds (distance) P-C4' energy: -145.241 flat angles C4'-P-C4' energy: -161.915 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -188.070 Dist. restrs. and SS energy: 81.183 (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: 1 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -1986.543257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.543257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.573078 (E_RNA) where: Base-Base interactions energy: -1376.428 where: short stacking energy: -633.116 Base-Backbone interact. energy: -2.570 local terms energy: -693.574796 where: bonds (distance) C4'-P energy: -136.230 bonds (distance) P-C4' energy: -139.526 flat angles C4'-P-C4' energy: -146.061 flat angles P-C4'-P energy: -86.992 tors. eta vs tors. theta energy: -184.766 Dist. restrs. and SS energy: 86.030 (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: 157 Temperature: 1.028571 Total energy: -1921.218041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.218041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.513365 (E_RNA) where: Base-Base interactions energy: -1354.749 where: short stacking energy: -586.289 Base-Backbone interact. energy: -1.937 local terms energy: -647.827176 where: bonds (distance) C4'-P energy: -124.436 bonds (distance) P-C4' energy: -142.592 flat angles C4'-P-C4' energy: -135.577 flat angles P-C4'-P energy: -91.580 tors. eta vs tors. theta energy: -153.643 Dist. restrs. and SS energy: 83.295 (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: 5 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -1737.491875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.491875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.550706 (E_RNA) where: Base-Base interactions energy: -1228.002 where: short stacking energy: -560.964 Base-Backbone interact. energy: -2.351 local terms energy: -605.198553 where: bonds (distance) C4'-P energy: -131.202 bonds (distance) P-C4' energy: -135.524 flat angles C4'-P-C4' energy: -133.851 flat angles P-C4'-P energy: -70.095 tors. eta vs tors. theta energy: -134.526 Dist. restrs. and SS energy: 98.059 (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: 157 Temperature: 1.157143 Total energy: -1608.607146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.607146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.389408 (E_RNA) where: Base-Base interactions energy: -1118.671 where: short stacking energy: -514.087 Base-Backbone interact. energy: -3.410 local terms energy: -576.307708 where: bonds (distance) C4'-P energy: -109.057 bonds (distance) P-C4' energy: -130.037 flat angles C4'-P-C4' energy: -126.387 flat angles P-C4'-P energy: -79.005 tors. eta vs tors. theta energy: -131.821 Dist. restrs. and SS energy: 89.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -1513.225410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.225410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.829806 (E_RNA) where: Base-Base interactions energy: -1047.729 where: short stacking energy: -495.230 Base-Backbone interact. energy: 0.315 local terms energy: -560.416262 where: bonds (distance) C4'-P energy: -110.834 bonds (distance) P-C4' energy: -121.963 flat angles C4'-P-C4' energy: -134.951 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -117.965 Dist. restrs. and SS energy: 94.604 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1317.507508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1317.507508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.862888 (E_RNA) where: Base-Base interactions energy: -924.368 where: short stacking energy: -424.880 Base-Backbone interact. energy: 0.577 local terms energy: -507.071343 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -108.485 flat angles C4'-P-C4' energy: -100.731 flat angles P-C4'-P energy: -81.635 tors. eta vs tors. theta energy: -112.917 Dist. restrs. and SS energy: 113.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1097.512973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.512973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.915928 (E_RNA) where: Base-Base interactions energy: -756.219 where: short stacking energy: -353.089 Base-Backbone interact. energy: 0.953 local terms energy: -431.649909 where: bonds (distance) C4'-P energy: -100.966 bonds (distance) P-C4' energy: -124.476 flat angles C4'-P-C4' energy: -103.583 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 89.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2111.049692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.049692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.739865 (E_RNA) where: Base-Base interactions energy: -1451.086 where: short stacking energy: -681.781 Base-Backbone interact. energy: 2.913 local terms energy: -734.566823 where: bonds (distance) C4'-P energy: -133.230 bonds (distance) P-C4' energy: -150.242 flat angles C4'-P-C4' energy: -161.592 flat angles P-C4'-P energy: -99.267 tors. eta vs tors. theta energy: -190.236 Dist. restrs. and SS energy: 71.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -1979.476314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.476314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.994520 (E_RNA) where: Base-Base interactions energy: -1363.152 where: short stacking energy: -624.010 Base-Backbone interact. energy: -2.136 local terms energy: -696.705890 where: bonds (distance) C4'-P energy: -142.294 bonds (distance) P-C4' energy: -132.534 flat angles C4'-P-C4' energy: -149.080 flat angles P-C4'-P energy: -91.195 tors. eta vs tors. theta energy: -181.603 Dist. restrs. and SS energy: 82.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -1870.273829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.273829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.842125 (E_RNA) where: Base-Base interactions energy: -1308.907 where: short stacking energy: -593.789 Base-Backbone interact. energy: 2.771 local terms energy: -650.706271 where: bonds (distance) C4'-P energy: -135.897 bonds (distance) P-C4' energy: -134.045 flat angles C4'-P-C4' energy: -138.880 flat angles P-C4'-P energy: -87.012 tors. eta vs tors. theta energy: -154.871 Dist. restrs. and SS energy: 86.568 (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: 5 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -1698.531964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.531964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.721792 (E_RNA) where: Base-Base interactions energy: -1190.545 where: short stacking energy: -499.928 Base-Backbone interact. energy: 0.675 local terms energy: -606.851415 where: bonds (distance) C4'-P energy: -128.693 bonds (distance) P-C4' energy: -114.784 flat angles C4'-P-C4' energy: -140.996 flat angles P-C4'-P energy: -95.243 tors. eta vs tors. theta energy: -127.135 Dist. restrs. and SS energy: 98.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -1609.605760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.605760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.785588 (E_RNA) where: Base-Base interactions energy: -1096.756 where: short stacking energy: -508.002 Base-Backbone interact. energy: -1.100 local terms energy: -598.930030 where: bonds (distance) C4'-P energy: -117.753 bonds (distance) P-C4' energy: -123.715 flat angles C4'-P-C4' energy: -134.430 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -141.059 Dist. restrs. and SS energy: 87.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -1516.754473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.754473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.068682 (E_RNA) where: Base-Base interactions energy: -1055.355 where: short stacking energy: -439.846 Base-Backbone interact. energy: -0.802 local terms energy: -566.911468 where: bonds (distance) C4'-P energy: -126.489 bonds (distance) P-C4' energy: -127.017 flat angles C4'-P-C4' energy: -115.929 flat angles P-C4'-P energy: -73.577 tors. eta vs tors. theta energy: -123.899 Dist. restrs. and SS energy: 106.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -1376.023299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.023299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.735278 (E_RNA) where: Base-Base interactions energy: -942.343 where: short stacking energy: -442.788 Base-Backbone interact. energy: -2.566 local terms energy: -530.826366 where: bonds (distance) C4'-P energy: -109.393 bonds (distance) P-C4' energy: -110.176 flat angles C4'-P-C4' energy: -130.418 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -97.348 Dist. restrs. and SS energy: 99.712 (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: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1038.810539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.810539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.887872 (E_RNA) where: Base-Base interactions energy: -714.101 where: short stacking energy: -313.083 Base-Backbone interact. energy: -0.731 local terms energy: -420.055711 where: bonds (distance) C4'-P energy: -107.196 bonds (distance) P-C4' energy: -115.345 flat angles C4'-P-C4' energy: -92.346 flat angles P-C4'-P energy: -53.733 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 96.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2088.076928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.076928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.089427 (E_RNA) where: Base-Base interactions energy: -1445.830 where: short stacking energy: -661.690 Base-Backbone interact. energy: 0.867 local terms energy: -720.126519 where: bonds (distance) C4'-P energy: -141.656 bonds (distance) P-C4' energy: -133.783 flat angles C4'-P-C4' energy: -146.265 flat angles P-C4'-P energy: -107.588 tors. eta vs tors. theta energy: -190.835 Dist. restrs. and SS energy: 77.012 (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: 1 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -1998.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.617869 (E_RNA) where: Base-Base interactions energy: -1413.135 where: short stacking energy: -660.562 Base-Backbone interact. energy: -0.479 local terms energy: -669.003755 where: bonds (distance) C4'-P energy: -135.198 bonds (distance) P-C4' energy: -133.064 flat angles C4'-P-C4' energy: -124.928 flat angles P-C4'-P energy: -85.548 tors. eta vs tors. theta energy: -190.265 Dist. restrs. and SS energy: 83.745 (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: 6 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -1894.463158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.463158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.904053 (E_RNA) where: Base-Base interactions energy: -1321.986 where: short stacking energy: -602.644 Base-Backbone interact. energy: -0.188 local terms energy: -648.729116 where: bonds (distance) C4'-P energy: -128.251 bonds (distance) P-C4' energy: -140.742 flat angles C4'-P-C4' energy: -128.209 flat angles P-C4'-P energy: -95.812 tors. eta vs tors. theta energy: -155.715 Dist. restrs. and SS energy: 76.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -1751.889033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.286797 (E_RNA) where: Base-Base interactions energy: -1232.033 where: short stacking energy: -534.654 Base-Backbone interact. energy: 2.362 local terms energy: -611.615990 where: bonds (distance) C4'-P energy: -108.952 bonds (distance) P-C4' energy: -133.004 flat angles C4'-P-C4' energy: -130.964 flat angles P-C4'-P energy: -91.838 tors. eta vs tors. theta energy: -146.857 Dist. restrs. and SS energy: 89.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -1606.789783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.789783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.300457 (E_RNA) where: Base-Base interactions energy: -1109.006 where: short stacking energy: -525.763 Base-Backbone interact. energy: 0.257 local terms energy: -590.551000 where: bonds (distance) C4'-P energy: -121.330 bonds (distance) P-C4' energy: -125.714 flat angles C4'-P-C4' energy: -121.174 flat angles P-C4'-P energy: -85.992 tors. eta vs tors. theta energy: -136.340 Dist. restrs. and SS energy: 92.511 (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: 2 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -1504.739207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.739207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.834575 (E_RNA) where: Base-Base interactions energy: -1073.344 where: short stacking energy: -483.378 Base-Backbone interact. energy: 1.205 local terms energy: -537.695354 where: bonds (distance) C4'-P energy: -109.643 bonds (distance) P-C4' energy: -114.266 flat angles C4'-P-C4' energy: -121.789 flat angles P-C4'-P energy: -64.753 tors. eta vs tors. theta energy: -127.244 Dist. restrs. and SS energy: 105.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -1292.598180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1292.598180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.246094 (E_RNA) where: Base-Base interactions energy: -887.935 where: short stacking energy: -410.840 Base-Backbone interact. energy: 3.381 local terms energy: -518.692590 where: bonds (distance) C4'-P energy: -128.699 bonds (distance) P-C4' energy: -115.407 flat angles C4'-P-C4' energy: -109.753 flat angles P-C4'-P energy: -64.021 tors. eta vs tors. theta energy: -100.813 Dist. restrs. and SS energy: 110.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1064.708452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.708452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1172.393965 (E_RNA) where: Base-Base interactions energy: -704.753 where: short stacking energy: -343.777 Base-Backbone interact. energy: -5.805 local terms energy: -461.836356 where: bonds (distance) C4'-P energy: -111.078 bonds (distance) P-C4' energy: -111.098 flat angles C4'-P-C4' energy: -95.968 flat angles P-C4'-P energy: -62.398 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 107.686 (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: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2098.534389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.534389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.000817 (E_RNA) where: Base-Base interactions energy: -1480.338 where: short stacking energy: -682.465 Base-Backbone interact. energy: -0.476 local terms energy: -704.186916 where: bonds (distance) C4'-P energy: -135.079 bonds (distance) P-C4' energy: -138.240 flat angles C4'-P-C4' energy: -149.200 flat angles P-C4'-P energy: -91.214 tors. eta vs tors. theta energy: -190.454 Dist. restrs. and SS energy: 86.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -2029.794413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.794413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.360879 (E_RNA) where: Base-Base interactions energy: -1417.388 where: short stacking energy: -661.462 Base-Backbone interact. energy: -1.838 local terms energy: -691.135371 where: bonds (distance) C4'-P energy: -131.849 bonds (distance) P-C4' energy: -143.471 flat angles C4'-P-C4' energy: -141.328 flat angles P-C4'-P energy: -89.964 tors. eta vs tors. theta energy: -184.523 Dist. restrs. and SS energy: 80.566 (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: 6 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -1894.695890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.695890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.712380 (E_RNA) where: Base-Base interactions energy: -1303.579 where: short stacking energy: -586.591 Base-Backbone interact. energy: -1.462 local terms energy: -672.671180 where: bonds (distance) C4'-P energy: -130.054 bonds (distance) P-C4' energy: -143.062 flat angles C4'-P-C4' energy: -147.625 flat angles P-C4'-P energy: -100.516 tors. eta vs tors. theta energy: -151.413 Dist. restrs. and SS energy: 83.016 (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: 5 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -1783.705671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.705671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.333509 (E_RNA) where: Base-Base interactions energy: -1272.192 where: short stacking energy: -569.998 Base-Backbone interact. energy: 0.195 local terms energy: -607.336625 where: bonds (distance) C4'-P energy: -103.016 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -134.169 flat angles P-C4'-P energy: -78.029 tors. eta vs tors. theta energy: -160.105 Dist. restrs. and SS energy: 95.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -1579.906642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.906642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.363334 (E_RNA) where: Base-Base interactions energy: -1084.349 where: short stacking energy: -500.650 Base-Backbone interact. energy: -1.197 local terms energy: -592.817391 where: bonds (distance) C4'-P energy: -121.102 bonds (distance) P-C4' energy: -135.658 flat angles C4'-P-C4' energy: -141.512 flat angles P-C4'-P energy: -56.561 tors. eta vs tors. theta energy: -137.985 Dist. restrs. and SS energy: 98.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -1523.434822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.434822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.967668 (E_RNA) where: Base-Base interactions energy: -1069.563 where: short stacking energy: -468.484 Base-Backbone interact. energy: -1.389 local terms energy: -545.015172 where: bonds (distance) C4'-P energy: -105.611 bonds (distance) P-C4' energy: -114.205 flat angles C4'-P-C4' energy: -118.434 flat angles P-C4'-P energy: -82.756 tors. eta vs tors. theta energy: -124.009 Dist. restrs. and SS energy: 92.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -1231.970573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.970573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.980755 (E_RNA) where: Base-Base interactions energy: -828.032 where: short stacking energy: -402.849 Base-Backbone interact. energy: 1.965 local terms energy: -533.912930 where: bonds (distance) C4'-P energy: -100.378 bonds (distance) P-C4' energy: -137.618 flat angles C4'-P-C4' energy: -131.627 flat angles P-C4'-P energy: -73.135 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 128.010 (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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1115.308769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.308769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.422546 (E_RNA) where: Base-Base interactions energy: -770.061 where: short stacking energy: -383.174 Base-Backbone interact. energy: 4.103 local terms energy: -460.464572 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -114.670 flat angles C4'-P-C4' energy: -107.909 flat angles P-C4'-P energy: -60.224 tors. eta vs tors. theta energy: -73.208 Dist. restrs. and SS energy: 111.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2124.517081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.726474 (E_RNA) where: Base-Base interactions energy: -1471.122 where: short stacking energy: -692.713 Base-Backbone interact. energy: -3.551 local terms energy: -732.054207 where: bonds (distance) C4'-P energy: -152.739 bonds (distance) P-C4' energy: -135.410 flat angles C4'-P-C4' energy: -154.011 flat angles P-C4'-P energy: -99.937 tors. eta vs tors. theta energy: -189.957 Dist. restrs. and SS energy: 82.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -1983.312407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.312407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.960941 (E_RNA) where: Base-Base interactions energy: -1383.809 where: short stacking energy: -641.227 Base-Backbone interact. energy: -1.915 local terms energy: -680.236596 where: bonds (distance) C4'-P energy: -128.626 bonds (distance) P-C4' energy: -130.319 flat angles C4'-P-C4' energy: -153.184 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -181.341 Dist. restrs. and SS energy: 82.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -1914.112998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.112998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.197823 (E_RNA) where: Base-Base interactions energy: -1343.875 where: short stacking energy: -593.136 Base-Backbone interact. energy: -0.957 local terms energy: -652.365510 where: bonds (distance) C4'-P energy: -120.110 bonds (distance) P-C4' energy: -138.394 flat angles C4'-P-C4' energy: -143.795 flat angles P-C4'-P energy: -89.811 tors. eta vs tors. theta energy: -160.255 Dist. restrs. and SS energy: 83.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -1783.458953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.458953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.802804 (E_RNA) where: Base-Base interactions energy: -1263.985 where: short stacking energy: -563.375 Base-Backbone interact. energy: 0.492 local terms energy: -605.310166 where: bonds (distance) C4'-P energy: -124.985 bonds (distance) P-C4' energy: -116.879 flat angles C4'-P-C4' energy: -124.942 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -161.157 Dist. restrs. and SS energy: 85.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -1652.905509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.905509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.816662 (E_RNA) where: Base-Base interactions energy: -1130.993 where: short stacking energy: -541.638 Base-Backbone interact. energy: -0.785 local terms energy: -601.038568 where: bonds (distance) C4'-P energy: -109.403 bonds (distance) P-C4' energy: -128.091 flat angles C4'-P-C4' energy: -130.212 flat angles P-C4'-P energy: -78.202 tors. eta vs tors. theta energy: -155.130 Dist. restrs. and SS energy: 79.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -1531.299478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.299478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.073926 (E_RNA) where: Base-Base interactions energy: -1078.600 where: short stacking energy: -493.338 Base-Backbone interact. energy: -1.507 local terms energy: -558.966877 where: bonds (distance) C4'-P energy: -94.825 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -121.580 flat angles P-C4'-P energy: -74.860 tors. eta vs tors. theta energy: -132.962 Dist. restrs. and SS energy: 107.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -1182.622728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1182.622728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.405375 (E_RNA) where: Base-Base interactions energy: -820.324 where: short stacking energy: -362.819 Base-Backbone interact. energy: 0.477 local terms energy: -468.558613 where: bonds (distance) C4'-P energy: -111.495 bonds (distance) P-C4' energy: -109.519 flat angles C4'-P-C4' energy: -87.611 flat angles P-C4'-P energy: -79.068 tors. eta vs tors. theta energy: -80.865 Dist. restrs. and SS energy: 105.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1098.874542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.874542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1190.246922 (E_RNA) where: Base-Base interactions energy: -736.528 where: short stacking energy: -346.880 Base-Backbone interact. energy: 2.600 local terms energy: -456.318989 where: bonds (distance) C4'-P energy: -97.662 bonds (distance) P-C4' energy: -122.097 flat angles C4'-P-C4' energy: -109.150 flat angles P-C4'-P energy: -59.576 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 91.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2102.053931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.053931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.288876 (E_RNA) where: Base-Base interactions energy: -1458.499 where: short stacking energy: -666.320 Base-Backbone interact. energy: -2.236 local terms energy: -719.553953 where: bonds (distance) C4'-P energy: -140.413 bonds (distance) P-C4' energy: -133.941 flat angles C4'-P-C4' energy: -157.803 flat angles P-C4'-P energy: -94.661 tors. eta vs tors. theta energy: -192.736 Dist. restrs. and SS energy: 78.235 (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: 1 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -1987.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.877998 (E_RNA) where: Base-Base interactions energy: -1370.072 where: short stacking energy: -632.388 Base-Backbone interact. energy: -1.201 local terms energy: -693.604636 where: bonds (distance) C4'-P energy: -123.528 bonds (distance) P-C4' energy: -140.803 flat angles C4'-P-C4' energy: -161.952 flat angles P-C4'-P energy: -84.288 tors. eta vs tors. theta energy: -183.033 Dist. restrs. and SS energy: 77.225 (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: 162 Temperature: 1.028571 Total energy: -1916.282621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.688235 (E_RNA) where: Base-Base interactions energy: -1346.432 where: short stacking energy: -608.150 Base-Backbone interact. energy: -1.719 local terms energy: -648.537530 where: bonds (distance) C4'-P energy: -118.767 bonds (distance) P-C4' energy: -141.029 flat angles C4'-P-C4' energy: -136.413 flat angles P-C4'-P energy: -94.757 tors. eta vs tors. theta energy: -157.572 Dist. restrs. and SS energy: 80.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -1759.448469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.448469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.070759 (E_RNA) where: Base-Base interactions energy: -1233.690 where: short stacking energy: -552.970 Base-Backbone interact. energy: -0.659 local terms energy: -614.721900 where: bonds (distance) C4'-P energy: -122.756 bonds (distance) P-C4' energy: -120.414 flat angles C4'-P-C4' energy: -144.131 flat angles P-C4'-P energy: -82.491 tors. eta vs tors. theta energy: -144.930 Dist. restrs. and SS energy: 89.622 (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: 4 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -1654.125964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.125964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.917097 (E_RNA) where: Base-Base interactions energy: -1125.992 where: short stacking energy: -553.345 Base-Backbone interact. energy: -3.487 local terms energy: -616.438549 where: bonds (distance) C4'-P energy: -126.039 bonds (distance) P-C4' energy: -117.980 flat angles C4'-P-C4' energy: -140.860 flat angles P-C4'-P energy: -85.773 tors. eta vs tors. theta energy: -145.787 Dist. restrs. and SS energy: 91.791 (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: 2 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -1505.166454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.166454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.148875 (E_RNA) where: Base-Base interactions energy: -1064.590 where: short stacking energy: -462.826 Base-Backbone interact. energy: -2.670 local terms energy: -533.888217 where: bonds (distance) C4'-P energy: -110.669 bonds (distance) P-C4' energy: -113.878 flat angles C4'-P-C4' energy: -122.921 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -124.512 Dist. restrs. and SS energy: 95.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -1133.036274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.036274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.581454 (E_RNA) where: Base-Base interactions energy: -764.626 where: short stacking energy: -369.891 Base-Backbone interact. energy: 4.146 local terms energy: -486.101584 where: bonds (distance) C4'-P energy: -99.882 bonds (distance) P-C4' energy: -118.080 flat angles C4'-P-C4' energy: -116.493 flat angles P-C4'-P energy: -62.965 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 113.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1148.656160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.656160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.104021 (E_RNA) where: Base-Base interactions energy: -811.298 where: short stacking energy: -372.335 Base-Backbone interact. energy: 3.830 local terms energy: -452.635938 where: bonds (distance) C4'-P energy: -105.239 bonds (distance) P-C4' energy: -115.393 flat angles C4'-P-C4' energy: -102.445 flat angles P-C4'-P energy: -58.707 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 111.448 (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: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2139.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.557733 (E_RNA) where: Base-Base interactions energy: -1508.930 where: short stacking energy: -682.824 Base-Backbone interact. energy: -1.536 local terms energy: -705.091958 where: bonds (distance) C4'-P energy: -148.109 bonds (distance) P-C4' energy: -139.248 flat angles C4'-P-C4' energy: -135.756 flat angles P-C4'-P energy: -86.553 tors. eta vs tors. theta energy: -195.426 Dist. restrs. and SS energy: 76.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -1955.967155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.967155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.133133 (E_RNA) where: Base-Base interactions energy: -1363.160 where: short stacking energy: -635.877 Base-Backbone interact. energy: 0.265 local terms energy: -682.238031 where: bonds (distance) C4'-P energy: -139.278 bonds (distance) P-C4' energy: -137.193 flat angles C4'-P-C4' energy: -139.278 flat angles P-C4'-P energy: -87.828 tors. eta vs tors. theta energy: -178.661 Dist. restrs. and SS energy: 89.166 (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: 6 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -1896.392136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.392136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.122331 (E_RNA) where: Base-Base interactions energy: -1352.431 where: short stacking energy: -617.750 Base-Backbone interact. energy: -5.104 local terms energy: -629.586574 where: bonds (distance) C4'-P energy: -108.393 bonds (distance) P-C4' energy: -134.712 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -97.265 tors. eta vs tors. theta energy: -153.075 Dist. restrs. and SS energy: 90.730 (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: 5 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -1776.141231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.141231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.018960 (E_RNA) where: Base-Base interactions energy: -1245.507 where: short stacking energy: -557.504 Base-Backbone interact. energy: -1.337 local terms energy: -626.174667 where: bonds (distance) C4'-P energy: -110.052 bonds (distance) P-C4' energy: -129.991 flat angles C4'-P-C4' energy: -128.715 flat angles P-C4'-P energy: -92.699 tors. eta vs tors. theta energy: -164.719 Dist. restrs. and SS energy: 96.878 (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: 4 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -1676.862471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.862471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.572041 (E_RNA) where: Base-Base interactions energy: -1157.393 where: short stacking energy: -549.635 Base-Backbone interact. energy: -1.158 local terms energy: -615.020791 where: bonds (distance) C4'-P energy: -111.159 bonds (distance) P-C4' energy: -124.865 flat angles C4'-P-C4' energy: -151.057 flat angles P-C4'-P energy: -84.068 tors. eta vs tors. theta energy: -143.872 Dist. restrs. and SS energy: 96.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -1549.534969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.534969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.122129 (E_RNA) where: Base-Base interactions energy: -1093.913 where: short stacking energy: -478.708 Base-Backbone interact. energy: 3.794 local terms energy: -557.003274 where: bonds (distance) C4'-P energy: -118.536 bonds (distance) P-C4' energy: -118.607 flat angles C4'-P-C4' energy: -130.997 flat angles P-C4'-P energy: -76.033 tors. eta vs tors. theta energy: -112.831 Dist. restrs. and SS energy: 97.587 (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: 8 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -1126.264961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.264961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.754282 (E_RNA) where: Base-Base interactions energy: -778.767 where: short stacking energy: -351.760 Base-Backbone interact. energy: -4.184 local terms energy: -459.803464 where: bonds (distance) C4'-P energy: -122.209 bonds (distance) P-C4' energy: -103.434 flat angles C4'-P-C4' energy: -123.198 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 116.489 (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: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1166.707582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.707582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.993061 (E_RNA) where: Base-Base interactions energy: -809.253 where: short stacking energy: -352.493 Base-Backbone interact. energy: -1.772 local terms energy: -485.967552 where: bonds (distance) C4'-P energy: -120.225 bonds (distance) P-C4' energy: -113.046 flat angles C4'-P-C4' energy: -115.257 flat angles P-C4'-P energy: -59.547 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 130.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2156.482488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.482488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.548413 (E_RNA) where: Base-Base interactions energy: -1493.715 where: short stacking energy: -670.351 Base-Backbone interact. energy: 4.594 local terms energy: -743.427387 where: bonds (distance) C4'-P energy: -140.578 bonds (distance) P-C4' energy: -146.692 flat angles C4'-P-C4' energy: -169.671 flat angles P-C4'-P energy: -94.827 tors. eta vs tors. theta energy: -191.659 Dist. restrs. and SS energy: 76.066 (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: 1 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -1989.949125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.949125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.231350 (E_RNA) where: Base-Base interactions energy: -1378.152 where: short stacking energy: -656.327 Base-Backbone interact. energy: -3.623 local terms energy: -701.456746 where: bonds (distance) C4'-P energy: -125.880 bonds (distance) P-C4' energy: -144.230 flat angles C4'-P-C4' energy: -153.512 flat angles P-C4'-P energy: -88.204 tors. eta vs tors. theta energy: -189.630 Dist. restrs. and SS energy: 93.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -1876.489117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.489117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.803077 (E_RNA) where: Base-Base interactions energy: -1290.916 where: short stacking energy: -573.456 Base-Backbone interact. energy: 1.146 local terms energy: -661.033902 where: bonds (distance) C4'-P energy: -116.401 bonds (distance) P-C4' energy: -134.514 flat angles C4'-P-C4' energy: -163.144 flat angles P-C4'-P energy: -91.996 tors. eta vs tors. theta energy: -154.979 Dist. restrs. and SS energy: 74.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -1790.178499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.178499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.812998 (E_RNA) where: Base-Base interactions energy: -1237.199 where: short stacking energy: -576.183 Base-Backbone interact. energy: -0.652 local terms energy: -638.962277 where: bonds (distance) C4'-P energy: -118.477 bonds (distance) P-C4' energy: -130.141 flat angles C4'-P-C4' energy: -136.275 flat angles P-C4'-P energy: -85.023 tors. eta vs tors. theta energy: -169.046 Dist. restrs. and SS energy: 86.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -1691.449413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.449413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.604068 (E_RNA) where: Base-Base interactions energy: -1164.716 where: short stacking energy: -528.630 Base-Backbone interact. energy: -0.578 local terms energy: -616.309848 where: bonds (distance) C4'-P energy: -118.403 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -138.543 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -147.765 Dist. restrs. and SS energy: 90.155 (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: 2 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -1482.683004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.683004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.197764 (E_RNA) where: Base-Base interactions energy: -1015.356 where: short stacking energy: -464.417 Base-Backbone interact. energy: 1.584 local terms energy: -568.425416 where: bonds (distance) C4'-P energy: -114.076 bonds (distance) P-C4' energy: -135.072 flat angles C4'-P-C4' energy: -121.119 flat angles P-C4'-P energy: -83.075 tors. eta vs tors. theta energy: -115.083 Dist. restrs. and SS energy: 99.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -1204.719904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.719904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.174439 (E_RNA) where: Base-Base interactions energy: -805.716 where: short stacking energy: -355.379 Base-Backbone interact. energy: -0.905 local terms energy: -514.553757 where: bonds (distance) C4'-P energy: -121.418 bonds (distance) P-C4' energy: -114.846 flat angles C4'-P-C4' energy: -125.176 flat angles P-C4'-P energy: -62.825 tors. eta vs tors. theta energy: -90.289 Dist. restrs. and SS energy: 116.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1025.672266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.672266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.405906 (E_RNA) where: Base-Base interactions energy: -736.721 where: short stacking energy: -323.019 Base-Backbone interact. energy: -1.889 local terms energy: -406.795456 where: bonds (distance) C4'-P energy: -101.348 bonds (distance) P-C4' energy: -107.711 flat angles C4'-P-C4' energy: -93.727 flat angles P-C4'-P energy: -51.171 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 119.734 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2120.047072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.047072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.607060 (E_RNA) where: Base-Base interactions energy: -1460.195 where: short stacking energy: -686.894 Base-Backbone interact. energy: -0.387 local terms energy: -735.024996 where: bonds (distance) C4'-P energy: -138.003 bonds (distance) P-C4' energy: -149.368 flat angles C4'-P-C4' energy: -152.861 flat angles P-C4'-P energy: -100.606 tors. eta vs tors. theta energy: -194.188 Dist. restrs. and SS energy: 75.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -2007.722405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.722405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.406952 (E_RNA) where: Base-Base interactions energy: -1381.751 where: short stacking energy: -614.033 Base-Backbone interact. energy: -2.843 local terms energy: -705.813684 where: bonds (distance) C4'-P energy: -137.703 bonds (distance) P-C4' energy: -144.884 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -97.661 tors. eta vs tors. theta energy: -180.871 Dist. restrs. and SS energy: 82.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -1875.240438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.240438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.407786 (E_RNA) where: Base-Base interactions energy: -1293.818 where: short stacking energy: -603.791 Base-Backbone interact. energy: -2.787 local terms energy: -654.803085 where: bonds (distance) C4'-P energy: -123.537 bonds (distance) P-C4' energy: -141.173 flat angles C4'-P-C4' energy: -136.915 flat angles P-C4'-P energy: -95.410 tors. eta vs tors. theta energy: -157.768 Dist. restrs. and SS energy: 76.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -1819.109844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.109844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.865801 (E_RNA) where: Base-Base interactions energy: -1277.158 where: short stacking energy: -586.528 Base-Backbone interact. energy: -0.267 local terms energy: -635.440064 where: bonds (distance) C4'-P energy: -129.511 bonds (distance) P-C4' energy: -135.493 flat angles C4'-P-C4' energy: -144.209 flat angles P-C4'-P energy: -63.949 tors. eta vs tors. theta energy: -162.278 Dist. restrs. and SS energy: 93.756 (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: 4 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -1599.345090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.345090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.421023 (E_RNA) where: Base-Base interactions energy: -1092.780 where: short stacking energy: -508.860 Base-Backbone interact. energy: -0.594 local terms energy: -602.046758 where: bonds (distance) C4'-P energy: -111.971 bonds (distance) P-C4' energy: -132.201 flat angles C4'-P-C4' energy: -126.204 flat angles P-C4'-P energy: -85.670 tors. eta vs tors. theta energy: -146.000 Dist. restrs. and SS energy: 96.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -1461.223845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.223845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.195901 (E_RNA) where: Base-Base interactions energy: -1001.639 where: short stacking energy: -451.237 Base-Backbone interact. energy: -1.805 local terms energy: -541.751763 where: bonds (distance) C4'-P energy: -115.356 bonds (distance) P-C4' energy: -128.373 flat angles C4'-P-C4' energy: -114.243 flat angles P-C4'-P energy: -83.039 tors. eta vs tors. theta energy: -100.741 Dist. restrs. and SS energy: 83.972 (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: 3 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -1218.700444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.700444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.368978 (E_RNA) where: Base-Base interactions energy: -843.002 where: short stacking energy: -399.064 Base-Backbone interact. energy: 4.756 local terms energy: -486.122717 where: bonds (distance) C4'-P energy: -108.130 bonds (distance) P-C4' energy: -109.471 flat angles C4'-P-C4' energy: -124.067 flat angles P-C4'-P energy: -48.418 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 105.669 (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: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1072.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1178.642961 (E_RNA) where: Base-Base interactions energy: -706.356 where: short stacking energy: -342.206 Base-Backbone interact. energy: 0.138 local terms energy: -472.424556 where: bonds (distance) C4'-P energy: -114.981 bonds (distance) P-C4' energy: -111.334 flat angles C4'-P-C4' energy: -107.740 flat angles P-C4'-P energy: -57.750 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 106.355 (S_DIST_RNA) chem. 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: -2123.020008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.020008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.135611 (E_RNA) where: Base-Base interactions energy: -1479.383 where: short stacking energy: -691.401 Base-Backbone interact. energy: 1.292 local terms energy: -718.044345 where: bonds (distance) C4'-P energy: -131.601 bonds (distance) P-C4' energy: -139.393 flat angles C4'-P-C4' energy: -150.678 flat angles P-C4'-P energy: -97.446 tors. eta vs tors. theta energy: -198.926 Dist. restrs. and SS energy: 73.116 (S_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: 166 Temperature: 0.964286 Total energy: -1992.081724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.081724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.951564 (E_RNA) where: Base-Base interactions energy: -1421.805 where: short stacking energy: -644.909 Base-Backbone interact. energy: -1.528 local terms energy: -665.618507 where: bonds (distance) C4'-P energy: -122.206 bonds (distance) P-C4' energy: -126.508 flat angles C4'-P-C4' energy: -142.221 flat angles P-C4'-P energy: -92.047 tors. eta vs tors. theta energy: -182.637 Dist. restrs. and SS energy: 96.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -1880.569193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.569193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.495435 (E_RNA) where: Base-Base interactions energy: -1324.935 where: short stacking energy: -612.773 Base-Backbone interact. energy: 4.063 local terms energy: -648.623002 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -133.541 flat angles C4'-P-C4' energy: -147.284 flat angles P-C4'-P energy: -89.077 tors. eta vs tors. theta energy: -151.560 Dist. restrs. and SS energy: 88.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -1786.268446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.268446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.316257 (E_RNA) where: Base-Base interactions energy: -1252.352 where: short stacking energy: -556.290 Base-Backbone interact. energy: -1.103 local terms energy: -627.860956 where: bonds (distance) C4'-P energy: -139.628 bonds (distance) P-C4' energy: -133.692 flat angles C4'-P-C4' energy: -120.632 flat angles P-C4'-P energy: -86.131 tors. eta vs tors. theta energy: -147.778 Dist. restrs. and SS energy: 95.048 (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: 4 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -1641.185957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.185957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.121197 (E_RNA) where: Base-Base interactions energy: -1110.574 where: short stacking energy: -510.868 Base-Backbone interact. energy: -0.279 local terms energy: -627.268445 where: bonds (distance) C4'-P energy: -126.918 bonds (distance) P-C4' energy: -128.693 flat angles C4'-P-C4' energy: -142.706 flat angles P-C4'-P energy: -77.152 tors. eta vs tors. theta energy: -151.799 Dist. restrs. and SS energy: 96.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -1429.459097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.459097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.435455 (E_RNA) where: Base-Base interactions energy: -978.730 where: short stacking energy: -445.318 Base-Backbone interact. energy: -0.251 local terms energy: -536.454220 where: bonds (distance) C4'-P energy: -106.168 bonds (distance) P-C4' energy: -109.192 flat angles C4'-P-C4' energy: -128.527 flat angles P-C4'-P energy: -90.365 tors. eta vs tors. theta energy: -102.202 Dist. restrs. and SS energy: 85.976 (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: 3 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -1277.697910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.697910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.333630 (E_RNA) where: Base-Base interactions energy: -859.252 where: short stacking energy: -405.753 Base-Backbone interact. energy: 9.170 local terms energy: -519.251739 where: bonds (distance) C4'-P energy: -116.357 bonds (distance) P-C4' energy: -120.815 flat angles C4'-P-C4' energy: -127.008 flat angles P-C4'-P energy: -62.120 tors. eta vs tors. theta energy: -92.951 Dist. restrs. and SS energy: 91.636 (S_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: 166 Temperature: 1.350000 Total energy: -1038.733493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.733493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.461537 (E_RNA) where: Base-Base interactions energy: -701.403 where: short stacking energy: -330.503 Base-Backbone interact. energy: 2.938 local terms energy: -436.996370 where: bonds (distance) C4'-P energy: -99.422 bonds (distance) P-C4' energy: -95.987 flat angles C4'-P-C4' energy: -117.987 flat angles P-C4'-P energy: -67.846 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 96.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2100.634347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.634347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.840017 (E_RNA) where: Base-Base interactions energy: -1446.852 where: short stacking energy: -669.790 Base-Backbone interact. energy: -1.311 local terms energy: -728.676753 where: bonds (distance) C4'-P energy: -145.718 bonds (distance) P-C4' energy: -139.612 flat angles C4'-P-C4' energy: -147.593 flat angles P-C4'-P energy: -102.068 tors. eta vs tors. theta energy: -193.685 Dist. restrs. and SS energy: 76.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -2026.688157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.688157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.476999 (E_RNA) where: Base-Base interactions energy: -1435.381 where: short stacking energy: -654.390 Base-Backbone interact. energy: 0.979 local terms energy: -685.074669 where: bonds (distance) C4'-P energy: -130.058 bonds (distance) P-C4' energy: -132.766 flat angles C4'-P-C4' energy: -139.458 flat angles P-C4'-P energy: -93.295 tors. eta vs tors. theta energy: -189.498 Dist. restrs. and SS energy: 92.789 (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: 6 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -1885.902687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.902687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.023591 (E_RNA) where: Base-Base interactions energy: -1333.959 where: short stacking energy: -593.620 Base-Backbone interact. energy: 1.921 local terms energy: -632.985485 where: bonds (distance) C4'-P energy: -123.922 bonds (distance) P-C4' energy: -116.027 flat angles C4'-P-C4' energy: -141.535 flat angles P-C4'-P energy: -96.032 tors. eta vs tors. theta energy: -155.468 Dist. restrs. and SS energy: 79.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -1790.194165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.194165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.533156 (E_RNA) where: Base-Base interactions energy: -1265.096 where: short stacking energy: -589.117 Base-Backbone interact. energy: -2.078 local terms energy: -612.358757 where: bonds (distance) C4'-P energy: -114.996 bonds (distance) P-C4' energy: -108.266 flat angles C4'-P-C4' energy: -147.123 flat angles P-C4'-P energy: -82.547 tors. eta vs tors. theta energy: -159.428 Dist. restrs. and SS energy: 89.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -1580.550881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.550881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.271506 (E_RNA) where: Base-Base interactions energy: -1067.903 where: short stacking energy: -522.280 Base-Backbone interact. energy: -3.480 local terms energy: -599.888952 where: bonds (distance) C4'-P energy: -137.099 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -134.269 flat angles P-C4'-P energy: -75.762 tors. eta vs tors. theta energy: -143.641 Dist. restrs. and SS energy: 90.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -1486.567836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.567836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.001507 (E_RNA) where: Base-Base interactions energy: -1001.201 where: short stacking energy: -448.034 Base-Backbone interact. energy: 1.076 local terms energy: -578.876064 where: bonds (distance) C4'-P energy: -120.799 bonds (distance) P-C4' energy: -133.154 flat angles C4'-P-C4' energy: -133.920 flat angles P-C4'-P energy: -76.238 tors. eta vs tors. theta energy: -114.765 Dist. restrs. and SS energy: 92.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -1284.493921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.493921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.695216 (E_RNA) where: Base-Base interactions energy: -886.618 where: short stacking energy: -384.137 Base-Backbone interact. energy: -0.831 local terms energy: -500.246115 where: bonds (distance) C4'-P energy: -108.819 bonds (distance) P-C4' energy: -116.984 flat angles C4'-P-C4' energy: -113.602 flat angles P-C4'-P energy: -67.247 tors. eta vs tors. theta energy: -93.594 Dist. restrs. and SS energy: 103.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1074.279562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.279562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.533851 (E_RNA) where: Base-Base interactions energy: -708.005 where: short stacking energy: -348.157 Base-Backbone interact. energy: -0.816 local terms energy: -473.712804 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -120.443 flat angles C4'-P-C4' energy: -106.237 flat angles P-C4'-P energy: -61.803 tors. eta vs tors. theta energy: -75.311 Dist. restrs. and SS energy: 108.254 (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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2114.457640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.457640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.377915 (E_RNA) where: Base-Base interactions energy: -1466.550 where: short stacking energy: -686.818 Base-Backbone interact. energy: -1.972 local terms energy: -718.856454 where: bonds (distance) C4'-P energy: -135.129 bonds (distance) P-C4' energy: -136.616 flat angles C4'-P-C4' energy: -151.434 flat angles P-C4'-P energy: -101.087 tors. eta vs tors. theta energy: -194.590 Dist. restrs. and SS energy: 72.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -1997.998344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.998344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.617834 (E_RNA) where: Base-Base interactions energy: -1388.360 where: short stacking energy: -649.144 Base-Backbone interact. energy: -2.608 local terms energy: -695.649779 where: bonds (distance) C4'-P energy: -113.648 bonds (distance) P-C4' energy: -140.517 flat angles C4'-P-C4' energy: -155.333 flat angles P-C4'-P energy: -99.320 tors. eta vs tors. theta energy: -186.832 Dist. restrs. and SS energy: 88.619 (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: 168 Temperature: 1.028571 Total energy: -1889.051405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.051405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.672815 (E_RNA) where: Base-Base interactions energy: -1331.235 where: short stacking energy: -592.172 Base-Backbone interact. energy: 1.232 local terms energy: -639.669854 where: bonds (distance) C4'-P energy: -122.839 bonds (distance) P-C4' energy: -137.088 flat angles C4'-P-C4' energy: -143.785 flat angles P-C4'-P energy: -83.119 tors. eta vs tors. theta energy: -152.839 Dist. restrs. and SS energy: 80.621 (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: 5 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -1737.812041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.812041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.514753 (E_RNA) where: Base-Base interactions energy: -1223.886 where: short stacking energy: -550.949 Base-Backbone interact. energy: -0.907 local terms energy: -614.721615 where: bonds (distance) C4'-P energy: -123.932 bonds (distance) P-C4' energy: -124.356 flat angles C4'-P-C4' energy: -127.018 flat angles P-C4'-P energy: -92.441 tors. eta vs tors. theta energy: -146.974 Dist. restrs. and SS energy: 101.703 (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: 2 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -1568.088188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.088188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.566131 (E_RNA) where: Base-Base interactions energy: -1089.349 where: short stacking energy: -501.105 Base-Backbone interact. energy: 3.559 local terms energy: -580.775757 where: bonds (distance) C4'-P energy: -118.662 bonds (distance) P-C4' energy: -115.054 flat angles C4'-P-C4' energy: -137.402 flat angles P-C4'-P energy: -88.054 tors. eta vs tors. theta energy: -121.603 Dist. restrs. and SS energy: 98.478 (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: 4 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -1476.448524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.448524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.847949 (E_RNA) where: Base-Base interactions energy: -991.763 where: short stacking energy: -468.773 Base-Backbone interact. energy: -4.518 local terms energy: -585.567836 where: bonds (distance) C4'-P energy: -124.821 bonds (distance) P-C4' energy: -108.499 flat angles C4'-P-C4' energy: -151.442 flat angles P-C4'-P energy: -70.308 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: 105.399 (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: 3 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -1254.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.474696 (E_RNA) where: Base-Base interactions energy: -887.639 where: short stacking energy: -402.435 Base-Backbone interact. energy: -1.646 local terms energy: -484.188928 where: bonds (distance) C4'-P energy: -112.750 bonds (distance) P-C4' energy: -112.598 flat angles C4'-P-C4' energy: -97.097 flat angles P-C4'-P energy: -57.317 tors. eta vs tors. theta energy: -104.427 Dist. restrs. and SS energy: 118.782 (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: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1083.428902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.428902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.765146 (E_RNA) where: Base-Base interactions energy: -743.770 where: short stacking energy: -334.296 Base-Backbone interact. energy: -1.737 local terms energy: -435.257507 where: bonds (distance) C4'-P energy: -119.327 bonds (distance) P-C4' energy: -94.542 flat angles C4'-P-C4' energy: -84.717 flat angles P-C4'-P energy: -65.004 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: 97.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2120.677472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.677472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.371097 (E_RNA) where: Base-Base interactions energy: -1450.664 where: short stacking energy: -686.000 Base-Backbone interact. energy: -1.074 local terms energy: -746.633232 where: bonds (distance) C4'-P energy: -138.280 bonds (distance) P-C4' energy: -138.752 flat angles C4'-P-C4' energy: -162.313 flat angles P-C4'-P energy: -106.367 tors. eta vs tors. theta energy: -200.921 Dist. restrs. and SS energy: 77.694 (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: 1 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -1996.110854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.110854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.483683 (E_RNA) where: Base-Base interactions energy: -1399.412 where: short stacking energy: -634.354 Base-Backbone interact. energy: -2.545 local terms energy: -678.526998 where: bonds (distance) C4'-P energy: -122.673 bonds (distance) P-C4' energy: -127.901 flat angles C4'-P-C4' energy: -152.994 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -183.437 Dist. restrs. and SS energy: 84.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -1880.129992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.129992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.796762 (E_RNA) where: Base-Base interactions energy: -1338.959 where: short stacking energy: -585.419 Base-Backbone interact. energy: 5.358 local terms energy: -624.195278 where: bonds (distance) C4'-P energy: -134.130 bonds (distance) P-C4' energy: -113.952 flat angles C4'-P-C4' energy: -129.757 flat angles P-C4'-P energy: -87.242 tors. eta vs tors. theta energy: -159.113 Dist. restrs. and SS energy: 77.667 (S_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: 169 Temperature: 1.092857 Total energy: -1725.558740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.558740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.105207 (E_RNA) where: Base-Base interactions energy: -1211.687 where: short stacking energy: -545.224 Base-Backbone interact. energy: -3.490 local terms energy: -603.927354 where: bonds (distance) C4'-P energy: -98.540 bonds (distance) P-C4' energy: -140.860 flat angles C4'-P-C4' energy: -141.756 flat angles P-C4'-P energy: -77.140 tors. eta vs tors. theta energy: -145.632 Dist. restrs. and SS energy: 93.546 (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: 2 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -1520.575950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.575950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.860571 (E_RNA) where: Base-Base interactions energy: -1059.000 where: short stacking energy: -476.504 Base-Backbone interact. energy: -2.519 local terms energy: -545.341209 where: bonds (distance) C4'-P energy: -111.167 bonds (distance) P-C4' energy: -123.021 flat angles C4'-P-C4' energy: -132.701 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -110.359 Dist. restrs. and SS energy: 86.285 (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: 4 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -1512.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.318639 (E_RNA) where: Base-Base interactions energy: -1030.031 where: short stacking energy: -490.786 Base-Backbone interact. energy: -5.466 local terms energy: -571.821581 where: bonds (distance) C4'-P energy: -118.365 bonds (distance) P-C4' energy: -116.070 flat angles C4'-P-C4' energy: -122.148 flat angles P-C4'-P energy: -70.856 tors. eta vs tors. theta energy: -144.383 Dist. restrs. and SS energy: 95.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -1261.182428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.182428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.031456 (E_RNA) where: Base-Base interactions energy: -880.135 where: short stacking energy: -368.827 Base-Backbone interact. energy: 2.814 local terms energy: -484.709887 where: bonds (distance) C4'-P energy: -123.913 bonds (distance) P-C4' energy: -116.770 flat angles C4'-P-C4' energy: -120.534 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -86.452 Dist. restrs. and SS energy: 100.849 (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: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1118.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.156476 (E_RNA) where: Base-Base interactions energy: -796.933 where: short stacking energy: -382.821 Base-Backbone interact. energy: -1.391 local terms energy: -423.832820 where: bonds (distance) C4'-P energy: -104.239 bonds (distance) P-C4' energy: -84.347 flat angles C4'-P-C4' energy: -109.938 flat angles P-C4'-P energy: -60.268 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 103.481 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2130.768929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.768929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.210086 (E_RNA) where: Base-Base interactions energy: -1471.869 where: short stacking energy: -672.657 Base-Backbone interact. energy: -1.633 local terms energy: -736.708021 where: bonds (distance) C4'-P energy: -147.982 bonds (distance) P-C4' energy: -143.323 flat angles C4'-P-C4' energy: -147.493 flat angles P-C4'-P energy: -106.463 tors. eta vs tors. theta energy: -191.447 Dist. restrs. and SS energy: 79.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -2011.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.884475 (E_RNA) where: Base-Base interactions energy: -1396.438 where: short stacking energy: -650.299 Base-Backbone interact. energy: -1.719 local terms energy: -703.727460 where: bonds (distance) C4'-P energy: -129.995 bonds (distance) P-C4' energy: -137.836 flat angles C4'-P-C4' energy: -150.536 flat angles P-C4'-P energy: -97.031 tors. eta vs tors. theta energy: -188.329 Dist. restrs. and SS energy: 90.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -1855.233728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.233728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.436321 (E_RNA) where: Base-Base interactions energy: -1304.704 where: short stacking energy: -578.559 Base-Backbone interact. energy: 2.146 local terms energy: -627.878087 where: bonds (distance) C4'-P energy: -121.671 bonds (distance) P-C4' energy: -134.003 flat angles C4'-P-C4' energy: -128.598 flat angles P-C4'-P energy: -97.044 tors. eta vs tors. theta energy: -146.561 Dist. restrs. and SS energy: 75.203 (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: 5 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -1699.327422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.327422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.905390 (E_RNA) where: Base-Base interactions energy: -1205.616 where: short stacking energy: -530.427 Base-Backbone interact. energy: -0.911 local terms energy: -589.377686 where: bonds (distance) C4'-P energy: -133.900 bonds (distance) P-C4' energy: -112.462 flat angles C4'-P-C4' energy: -124.403 flat angles P-C4'-P energy: -83.264 tors. eta vs tors. theta energy: -135.349 Dist. restrs. and SS energy: 96.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -1560.277001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.277001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.768546 (E_RNA) where: Base-Base interactions energy: -1103.230 where: short stacking energy: -490.078 Base-Backbone interact. energy: -2.393 local terms energy: -543.144783 where: bonds (distance) C4'-P energy: -105.787 bonds (distance) P-C4' energy: -115.874 flat angles C4'-P-C4' energy: -124.385 flat angles P-C4'-P energy: -77.017 tors. eta vs tors. theta energy: -120.081 Dist. restrs. and SS energy: 88.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -1530.854197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.854197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.561300 (E_RNA) where: Base-Base interactions energy: -1072.154 where: short stacking energy: -513.835 Base-Backbone interact. energy: -0.689 local terms energy: -550.718875 where: bonds (distance) C4'-P energy: -116.604 bonds (distance) P-C4' energy: -115.276 flat angles C4'-P-C4' energy: -110.148 flat angles P-C4'-P energy: -70.129 tors. eta vs tors. theta energy: -138.562 Dist. restrs. and SS energy: 92.707 (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: 3 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -1233.776336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.776336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1341.455484 (E_RNA) where: Base-Base interactions energy: -882.712 where: short stacking energy: -410.562 Base-Backbone interact. energy: 3.375 local terms energy: -462.117912 where: bonds (distance) C4'-P energy: -114.199 bonds (distance) P-C4' energy: -107.709 flat angles C4'-P-C4' energy: -108.671 flat angles P-C4'-P energy: -53.794 tors. eta vs tors. theta energy: -77.745 Dist. restrs. and SS energy: 107.679 (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: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1073.367137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.367137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.954338 (E_RNA) where: Base-Base interactions energy: -739.810 where: short stacking energy: -344.564 Base-Backbone interact. energy: 2.328 local terms energy: -433.472445 where: bonds (distance) C4'-P energy: -106.839 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -102.314 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -72.010 Dist. restrs. and SS energy: 97.587 (S_DIST_RNA) chem. 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: -2124.875940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.875940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.956530 (E_RNA) where: Base-Base interactions energy: -1489.886 where: short stacking energy: -670.291 Base-Backbone interact. energy: -0.336 local terms energy: -715.734772 where: bonds (distance) C4'-P energy: -137.919 bonds (distance) P-C4' energy: -131.651 flat angles C4'-P-C4' energy: -158.796 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -196.908 Dist. restrs. and SS energy: 81.081 (S_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: 171 Temperature: 0.964286 Total energy: -1996.547300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.547300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.559401 (E_RNA) where: Base-Base interactions energy: -1388.288 where: short stacking energy: -638.733 Base-Backbone interact. energy: -1.103 local terms energy: -691.168890 where: bonds (distance) C4'-P energy: -121.461 bonds (distance) P-C4' energy: -144.585 flat angles C4'-P-C4' energy: -133.325 flat angles P-C4'-P energy: -100.577 tors. eta vs tors. theta energy: -191.222 Dist. restrs. and SS energy: 84.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -1843.525642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.525642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.068698 (E_RNA) where: Base-Base interactions energy: -1295.948 where: short stacking energy: -557.827 Base-Backbone interact. energy: -2.505 local terms energy: -618.616281 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -122.847 flat angles C4'-P-C4' energy: -144.576 flat angles P-C4'-P energy: -80.779 tors. eta vs tors. theta energy: -137.230 Dist. restrs. and SS energy: 73.543 (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: 5 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -1781.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.963760 (E_RNA) where: Base-Base interactions energy: -1226.335 where: short stacking energy: -571.494 Base-Backbone interact. energy: -1.147 local terms energy: -634.481983 where: bonds (distance) C4'-P energy: -121.898 bonds (distance) P-C4' energy: -125.409 flat angles C4'-P-C4' energy: -139.172 flat angles P-C4'-P energy: -89.135 tors. eta vs tors. theta energy: -158.869 Dist. restrs. and SS energy: 80.100 (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: 171 Temperature: 1.157143 Total energy: -1583.217122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.217122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.710024 (E_RNA) where: Base-Base interactions energy: -1091.931 where: short stacking energy: -500.338 Base-Backbone interact. energy: 0.583 local terms energy: -588.361971 where: bonds (distance) C4'-P energy: -116.688 bonds (distance) P-C4' energy: -145.394 flat angles C4'-P-C4' energy: -132.877 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -117.567 Dist. restrs. and SS energy: 96.493 (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: 4 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -1502.726505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.726505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.029852 (E_RNA) where: Base-Base interactions energy: -1048.915 where: short stacking energy: -495.575 Base-Backbone interact. energy: -3.739 local terms energy: -541.375824 where: bonds (distance) C4'-P energy: -105.706 bonds (distance) P-C4' energy: -124.691 flat angles C4'-P-C4' energy: -127.415 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 91.303 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1151.674097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.674097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.627996 (E_RNA) where: Base-Base interactions energy: -764.523 where: short stacking energy: -369.977 Base-Backbone interact. energy: -1.332 local terms energy: -502.772880 where: bonds (distance) C4'-P energy: -125.215 bonds (distance) P-C4' energy: -120.235 flat angles C4'-P-C4' energy: -106.752 flat angles P-C4'-P energy: -67.369 tors. eta vs tors. theta energy: -83.201 Dist. restrs. and SS energy: 116.954 (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: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1095.792959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.792959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.438692 (E_RNA) where: Base-Base interactions energy: -786.942 where: short stacking energy: -380.994 Base-Backbone interact. energy: 2.821 local terms energy: -412.317285 where: bonds (distance) C4'-P energy: -99.752 bonds (distance) P-C4' energy: -87.169 flat angles C4'-P-C4' energy: -105.794 flat angles P-C4'-P energy: -52.404 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 100.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2147.200780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.200780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.768826 (E_RNA) where: Base-Base interactions energy: -1490.016 where: short stacking energy: -669.609 Base-Backbone interact. energy: -3.200 local terms energy: -731.552693 where: bonds (distance) C4'-P energy: -144.275 bonds (distance) P-C4' energy: -149.198 flat angles C4'-P-C4' energy: -150.100 flat angles P-C4'-P energy: -93.347 tors. eta vs tors. theta energy: -194.633 Dist. restrs. and SS energy: 77.568 (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: 1 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -2022.318578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.318578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.210662 (E_RNA) where: Base-Base interactions energy: -1407.586 where: short stacking energy: -632.709 Base-Backbone interact. energy: 0.062 local terms energy: -705.686974 where: bonds (distance) C4'-P energy: -135.524 bonds (distance) P-C4' energy: -151.335 flat angles C4'-P-C4' energy: -147.770 flat angles P-C4'-P energy: -88.075 tors. eta vs tors. theta energy: -182.983 Dist. restrs. and SS energy: 90.892 (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: 6 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -1898.944574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.944574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.285235 (E_RNA) where: Base-Base interactions energy: -1317.786 where: short stacking energy: -555.065 Base-Backbone interact. energy: -2.390 local terms energy: -661.109740 where: bonds (distance) C4'-P energy: -123.078 bonds (distance) P-C4' energy: -124.809 flat angles C4'-P-C4' energy: -160.352 flat angles P-C4'-P energy: -97.869 tors. eta vs tors. theta energy: -155.003 Dist. restrs. and SS energy: 82.341 (S_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: 172 Temperature: 1.092857 Total energy: -1766.719327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.719327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.785726 (E_RNA) where: Base-Base interactions energy: -1202.943 where: short stacking energy: -547.309 Base-Backbone interact. energy: -2.361 local terms energy: -638.481886 where: bonds (distance) C4'-P energy: -125.583 bonds (distance) P-C4' energy: -126.280 flat angles C4'-P-C4' energy: -141.015 flat angles P-C4'-P energy: -87.090 tors. eta vs tors. theta energy: -158.513 Dist. restrs. and SS energy: 77.066 (S_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: 172 Temperature: 1.157143 Total energy: -1558.577263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.577263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.285835 (E_RNA) where: Base-Base interactions energy: -1065.364 where: short stacking energy: -490.550 Base-Backbone interact. energy: -1.716 local terms energy: -573.205409 where: bonds (distance) C4'-P energy: -114.696 bonds (distance) P-C4' energy: -127.022 flat angles C4'-P-C4' energy: -128.316 flat angles P-C4'-P energy: -83.802 tors. eta vs tors. theta energy: -119.369 Dist. restrs. and SS energy: 81.709 (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: 4 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -1440.451294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.451294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.485030 (E_RNA) where: Base-Base interactions energy: -998.871 where: short stacking energy: -467.352 Base-Backbone interact. energy: -1.590 local terms energy: -542.024497 where: bonds (distance) C4'-P energy: -118.138 bonds (distance) P-C4' energy: -115.256 flat angles C4'-P-C4' energy: -138.249 flat angles P-C4'-P energy: -45.877 tors. eta vs tors. theta energy: -124.505 Dist. restrs. and SS energy: 102.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -1159.511549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.511549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.209368 (E_RNA) where: Base-Base interactions energy: -782.126 where: short stacking energy: -404.067 Base-Backbone interact. energy: 0.501 local terms energy: -494.584344 where: bonds (distance) C4'-P energy: -107.278 bonds (distance) P-C4' energy: -114.599 flat angles C4'-P-C4' energy: -105.280 flat angles P-C4'-P energy: -66.704 tors. eta vs tors. theta energy: -100.723 Dist. restrs. and SS energy: 116.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1083.633098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.633098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.168258 (E_RNA) where: Base-Base interactions energy: -772.707 where: short stacking energy: -364.947 Base-Backbone interact. energy: 3.915 local terms energy: -420.376208 where: bonds (distance) C4'-P energy: -103.462 bonds (distance) P-C4' energy: -98.066 flat angles C4'-P-C4' energy: -92.141 flat angles P-C4'-P energy: -53.186 tors. eta vs tors. theta energy: -73.521 Dist. restrs. and SS energy: 105.535 (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: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2116.908019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.908019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.086338 (E_RNA) where: Base-Base interactions energy: -1460.914 where: short stacking energy: -649.709 Base-Backbone interact. energy: -3.095 local terms energy: -731.077319 where: bonds (distance) C4'-P energy: -143.498 bonds (distance) P-C4' energy: -139.586 flat angles C4'-P-C4' energy: -163.344 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -178.386 Dist. restrs. and SS energy: 78.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -2016.407688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.407688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.105763 (E_RNA) where: Base-Base interactions energy: -1399.577 where: short stacking energy: -652.415 Base-Backbone interact. energy: 1.970 local terms energy: -709.499403 where: bonds (distance) C4'-P energy: -125.657 bonds (distance) P-C4' energy: -157.497 flat angles C4'-P-C4' energy: -148.559 flat angles P-C4'-P energy: -92.352 tors. eta vs tors. theta energy: -185.436 Dist. restrs. and SS energy: 90.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -1929.094434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.094434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.798866 (E_RNA) where: Base-Base interactions energy: -1345.644 where: short stacking energy: -577.758 Base-Backbone interact. energy: -2.029 local terms energy: -666.126464 where: bonds (distance) C4'-P energy: -132.695 bonds (distance) P-C4' energy: -135.498 flat angles C4'-P-C4' energy: -136.902 flat angles P-C4'-P energy: -92.394 tors. eta vs tors. theta energy: -168.637 Dist. restrs. and SS energy: 84.704 (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: 5 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -1777.877958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.877958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.646067 (E_RNA) where: Base-Base interactions energy: -1222.643 where: short stacking energy: -557.740 Base-Backbone interact. energy: -2.071 local terms energy: -634.932162 where: bonds (distance) C4'-P energy: -129.512 bonds (distance) P-C4' energy: -121.436 flat angles C4'-P-C4' energy: -144.512 flat angles P-C4'-P energy: -85.356 tors. eta vs tors. theta energy: -154.116 Dist. restrs. and SS energy: 81.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -1566.762591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.762591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.511956 (E_RNA) where: Base-Base interactions energy: -1109.415 where: short stacking energy: -487.657 Base-Backbone interact. energy: -4.231 local terms energy: -538.866651 where: bonds (distance) C4'-P energy: -115.681 bonds (distance) P-C4' energy: -141.466 flat angles C4'-P-C4' energy: -103.053 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -119.097 Dist. restrs. and SS energy: 85.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -1483.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.461598 (E_RNA) where: Base-Base interactions energy: -1029.683 where: short stacking energy: -455.112 Base-Backbone interact. energy: -2.715 local terms energy: -549.063903 where: bonds (distance) C4'-P energy: -109.729 bonds (distance) P-C4' energy: -119.354 flat angles C4'-P-C4' energy: -119.132 flat angles P-C4'-P energy: -70.519 tors. eta vs tors. theta energy: -130.330 Dist. restrs. and SS energy: 97.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -1247.134021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.134021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.107872 (E_RNA) where: Base-Base interactions energy: -900.530 where: short stacking energy: -397.600 Base-Backbone interact. energy: 5.196 local terms energy: -465.773129 where: bonds (distance) C4'-P energy: -113.634 bonds (distance) P-C4' energy: -113.011 flat angles C4'-P-C4' energy: -87.789 flat angles P-C4'-P energy: -70.268 tors. eta vs tors. theta energy: -81.070 Dist. restrs. and SS energy: 113.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1114.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.966926 (E_RNA) where: Base-Base interactions energy: -756.747 where: short stacking energy: -342.759 Base-Backbone interact. energy: -4.429 local terms energy: -458.791437 where: bonds (distance) C4'-P energy: -105.795 bonds (distance) P-C4' energy: -101.435 flat angles C4'-P-C4' energy: -113.988 flat angles P-C4'-P energy: -65.773 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 105.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2131.742832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.742832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.224267 (E_RNA) where: Base-Base interactions energy: -1465.224 where: short stacking energy: -643.520 Base-Backbone interact. energy: 1.735 local terms energy: -745.735655 where: bonds (distance) C4'-P energy: -153.622 bonds (distance) P-C4' energy: -141.028 flat angles C4'-P-C4' energy: -150.837 flat angles P-C4'-P energy: -104.633 tors. eta vs tors. theta energy: -195.615 Dist. restrs. and SS energy: 77.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -2001.813574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.813574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.579942 (E_RNA) where: Base-Base interactions energy: -1361.686 where: short stacking energy: -621.906 Base-Backbone interact. energy: -1.302 local terms energy: -724.592257 where: bonds (distance) C4'-P energy: -142.060 bonds (distance) P-C4' energy: -130.022 flat angles C4'-P-C4' energy: -155.944 flat angles P-C4'-P energy: -108.234 tors. eta vs tors. theta energy: -188.332 Dist. restrs. and SS energy: 85.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -1901.399624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.399624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.016861 (E_RNA) where: Base-Base interactions energy: -1337.932 where: short stacking energy: -568.775 Base-Backbone interact. energy: 0.335 local terms energy: -647.419455 where: bonds (distance) C4'-P energy: -136.274 bonds (distance) P-C4' energy: -136.677 flat angles C4'-P-C4' energy: -121.943 flat angles P-C4'-P energy: -95.969 tors. eta vs tors. theta energy: -156.556 Dist. restrs. and SS energy: 83.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -1817.190157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.197338 (E_RNA) where: Base-Base interactions energy: -1275.474 where: short stacking energy: -553.089 Base-Backbone interact. energy: -2.136 local terms energy: -626.587788 where: bonds (distance) C4'-P energy: -103.224 bonds (distance) P-C4' energy: -132.394 flat angles C4'-P-C4' energy: -141.084 flat angles P-C4'-P energy: -97.282 tors. eta vs tors. theta energy: -152.605 Dist. restrs. and SS energy: 87.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -1575.538865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.538865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.912290 (E_RNA) where: Base-Base interactions energy: -1077.988 where: short stacking energy: -499.984 Base-Backbone interact. energy: -3.250 local terms energy: -588.675184 where: bonds (distance) C4'-P energy: -125.497 bonds (distance) P-C4' energy: -127.969 flat angles C4'-P-C4' energy: -124.407 flat angles P-C4'-P energy: -87.641 tors. eta vs tors. theta energy: -123.161 Dist. restrs. and SS energy: 94.373 (S_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: 174 Temperature: 1.221429 Total energy: -1481.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.674310 (E_RNA) where: Base-Base interactions energy: -1038.387 where: short stacking energy: -498.480 Base-Backbone interact. energy: -2.846 local terms energy: -530.441478 where: bonds (distance) C4'-P energy: -98.478 bonds (distance) P-C4' energy: -106.513 flat angles C4'-P-C4' energy: -131.434 flat angles P-C4'-P energy: -65.985 tors. eta vs tors. theta energy: -128.032 Dist. restrs. and SS energy: 89.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -1218.727777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.727777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.645736 (E_RNA) where: Base-Base interactions energy: -809.329 where: short stacking energy: -404.880 Base-Backbone interact. energy: 1.301 local terms energy: -508.618005 where: bonds (distance) C4'-P energy: -112.413 bonds (distance) P-C4' energy: -132.986 flat angles C4'-P-C4' energy: -112.805 flat angles P-C4'-P energy: -65.354 tors. eta vs tors. theta energy: -85.060 Dist. restrs. and SS energy: 97.918 (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: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1168.718972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.718972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.754895 (E_RNA) where: Base-Base interactions energy: -817.540 where: short stacking energy: -374.910 Base-Backbone interact. energy: 4.849 local terms energy: -486.064361 where: bonds (distance) C4'-P energy: -108.272 bonds (distance) P-C4' energy: -91.945 flat angles C4'-P-C4' energy: -118.388 flat angles P-C4'-P energy: -78.604 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 130.036 (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: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2128.377356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.377356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.525344 (E_RNA) where: Base-Base interactions energy: -1468.961 where: short stacking energy: -654.345 Base-Backbone interact. energy: -1.906 local terms energy: -731.658362 where: bonds (distance) C4'-P energy: -150.877 bonds (distance) P-C4' energy: -134.991 flat angles C4'-P-C4' energy: -153.681 flat angles P-C4'-P energy: -100.554 tors. eta vs tors. theta energy: -191.555 Dist. restrs. and SS energy: 74.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -2001.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.629592 (E_RNA) where: Base-Base interactions energy: -1405.245 where: short stacking energy: -611.882 Base-Backbone interact. energy: -0.051 local terms energy: -685.333777 where: bonds (distance) C4'-P energy: -133.380 bonds (distance) P-C4' energy: -135.394 flat angles C4'-P-C4' energy: -159.347 flat angles P-C4'-P energy: -81.418 tors. eta vs tors. theta energy: -175.795 Dist. restrs. and SS energy: 89.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -1921.933045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.933045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.890226 (E_RNA) where: Base-Base interactions energy: -1356.770 where: short stacking energy: -589.322 Base-Backbone interact. energy: -1.300 local terms energy: -648.820273 where: bonds (distance) C4'-P energy: -133.570 bonds (distance) P-C4' energy: -133.516 flat angles C4'-P-C4' energy: -135.622 flat angles P-C4'-P energy: -87.776 tors. eta vs tors. theta energy: -158.335 Dist. restrs. and SS energy: 84.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -1777.285825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.285825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.194675 (E_RNA) where: Base-Base interactions energy: -1251.579 where: short stacking energy: -563.601 Base-Backbone interact. energy: -2.074 local terms energy: -609.541806 where: bonds (distance) C4'-P energy: -103.392 bonds (distance) P-C4' energy: -129.551 flat angles C4'-P-C4' energy: -137.761 flat angles P-C4'-P energy: -83.788 tors. eta vs tors. theta energy: -155.051 Dist. restrs. and SS energy: 85.909 (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: 2 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -1529.402681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.402681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.456013 (E_RNA) where: Base-Base interactions energy: -1047.762 where: short stacking energy: -465.355 Base-Backbone interact. energy: -5.246 local terms energy: -575.447992 where: bonds (distance) C4'-P energy: -122.771 bonds (distance) P-C4' energy: -106.126 flat angles C4'-P-C4' energy: -137.003 flat angles P-C4'-P energy: -92.139 tors. eta vs tors. theta energy: -117.408 Dist. restrs. and SS energy: 99.053 (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: 4 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -1456.126989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.126989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.078599 (E_RNA) where: Base-Base interactions energy: -1013.017 where: short stacking energy: -477.361 Base-Backbone interact. energy: -0.737 local terms energy: -538.324397 where: bonds (distance) C4'-P energy: -115.191 bonds (distance) P-C4' energy: -113.448 flat angles C4'-P-C4' energy: -124.994 flat angles P-C4'-P energy: -61.069 tors. eta vs tors. theta energy: -123.623 Dist. restrs. and SS energy: 95.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -1243.013003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.013003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.468856 (E_RNA) where: Base-Base interactions energy: -869.596 where: short stacking energy: -399.623 Base-Backbone interact. energy: -0.161 local terms energy: -481.711316 where: bonds (distance) C4'-P energy: -117.498 bonds (distance) P-C4' energy: -99.946 flat angles C4'-P-C4' energy: -112.649 flat angles P-C4'-P energy: -64.156 tors. eta vs tors. theta energy: -87.462 Dist. restrs. and SS energy: 108.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1169.671248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.671248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.561930 (E_RNA) where: Base-Base interactions energy: -837.275 where: short stacking energy: -369.126 Base-Backbone interact. energy: -1.742 local terms energy: -442.544594 where: bonds (distance) C4'-P energy: -75.524 bonds (distance) P-C4' energy: -112.445 flat angles C4'-P-C4' energy: -115.550 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -79.726 Dist. restrs. and SS energy: 111.891 (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: 176 Temperature: 0.900000 Total energy: -2137.249567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.249567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.000840 (E_RNA) where: Base-Base interactions energy: -1506.664 where: short stacking energy: -662.178 Base-Backbone interact. energy: -2.104 local terms energy: -703.232988 where: bonds (distance) C4'-P energy: -136.313 bonds (distance) P-C4' energy: -141.077 flat angles C4'-P-C4' energy: -151.699 flat angles P-C4'-P energy: -84.157 tors. eta vs tors. theta energy: -189.987 Dist. restrs. and SS energy: 74.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -2023.071081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.071081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.942377 (E_RNA) where: Base-Base interactions energy: -1421.405 where: short stacking energy: -618.076 Base-Backbone interact. energy: -1.466 local terms energy: -687.071998 where: bonds (distance) C4'-P energy: -131.510 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -152.212 flat angles P-C4'-P energy: -80.616 tors. eta vs tors. theta energy: -177.893 Dist. restrs. and SS energy: 86.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -1907.431117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.431117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.965986 (E_RNA) where: Base-Base interactions energy: -1327.918 where: short stacking energy: -580.964 Base-Backbone interact. energy: -0.683 local terms energy: -663.365149 where: bonds (distance) C4'-P energy: -116.080 bonds (distance) P-C4' energy: -148.759 flat angles C4'-P-C4' energy: -139.581 flat angles P-C4'-P energy: -99.838 tors. eta vs tors. theta energy: -159.108 Dist. restrs. and SS energy: 84.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -1773.342638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.342638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.443851 (E_RNA) where: Base-Base interactions energy: -1223.823 where: short stacking energy: -548.416 Base-Backbone interact. energy: 2.434 local terms energy: -636.054883 where: bonds (distance) C4'-P energy: -127.277 bonds (distance) P-C4' energy: -139.884 flat angles C4'-P-C4' energy: -119.250 flat angles P-C4'-P energy: -85.636 tors. eta vs tors. theta energy: -164.008 Dist. restrs. and SS energy: 84.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -1570.787497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.787497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.128644 (E_RNA) where: Base-Base interactions energy: -1070.081 where: short stacking energy: -478.871 Base-Backbone interact. energy: -2.710 local terms energy: -589.338064 where: bonds (distance) C4'-P energy: -119.252 bonds (distance) P-C4' energy: -136.514 flat angles C4'-P-C4' energy: -129.225 flat angles P-C4'-P energy: -75.768 tors. eta vs tors. theta energy: -128.579 Dist. restrs. and SS energy: 91.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -1473.409353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.409353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.633138 (E_RNA) where: Base-Base interactions energy: -1000.501 where: short stacking energy: -480.182 Base-Backbone interact. energy: -0.028 local terms energy: -579.104614 where: bonds (distance) C4'-P energy: -128.643 bonds (distance) P-C4' energy: -132.138 flat angles C4'-P-C4' energy: -123.165 flat angles P-C4'-P energy: -73.967 tors. eta vs tors. theta energy: -121.191 Dist. restrs. and SS energy: 106.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -1266.485013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1266.485013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.796872 (E_RNA) where: Base-Base interactions energy: -855.884 where: short stacking energy: -389.094 Base-Backbone interact. energy: -0.545 local terms energy: -505.367445 where: bonds (distance) C4'-P energy: -87.939 bonds (distance) P-C4' energy: -130.038 flat angles C4'-P-C4' energy: -128.219 flat angles P-C4'-P energy: -71.240 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 95.312 (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: 176 Temperature: 1.350000 Total energy: -1178.021033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.021033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.542949 (E_RNA) where: Base-Base interactions energy: -816.531 where: short stacking energy: -354.139 Base-Backbone interact. energy: 1.290 local terms energy: -485.302316 where: bonds (distance) C4'-P energy: -105.925 bonds (distance) P-C4' energy: -130.869 flat angles C4'-P-C4' energy: -112.753 flat angles P-C4'-P energy: -67.857 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 122.522 (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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2125.246172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.246172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.025036 (E_RNA) where: Base-Base interactions energy: -1474.018 where: short stacking energy: -659.581 Base-Backbone interact. energy: -0.699 local terms energy: -721.307189 where: bonds (distance) C4'-P energy: -132.893 bonds (distance) P-C4' energy: -152.004 flat angles C4'-P-C4' energy: -145.606 flat angles P-C4'-P energy: -97.929 tors. eta vs tors. theta energy: -192.874 Dist. restrs. and SS energy: 70.779 (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: 1 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -2008.705215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.705215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.361365 (E_RNA) where: Base-Base interactions energy: -1401.321 where: short stacking energy: -640.037 Base-Backbone interact. energy: -0.944 local terms energy: -684.096516 where: bonds (distance) C4'-P energy: -118.539 bonds (distance) P-C4' energy: -147.605 flat angles C4'-P-C4' energy: -139.040 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -180.970 Dist. restrs. and SS energy: 77.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -1865.688942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.688942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.924743 (E_RNA) where: Base-Base interactions energy: -1310.306 where: short stacking energy: -588.768 Base-Backbone interact. energy: -2.749 local terms energy: -638.870134 where: bonds (distance) C4'-P energy: -130.276 bonds (distance) P-C4' energy: -138.623 flat angles C4'-P-C4' energy: -130.073 flat angles P-C4'-P energy: -86.936 tors. eta vs tors. theta energy: -152.962 Dist. restrs. and SS energy: 86.236 (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: 5 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -1754.422197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.422197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.876886 (E_RNA) where: Base-Base interactions energy: -1206.378 where: short stacking energy: -538.955 Base-Backbone interact. energy: 0.949 local terms energy: -635.447874 where: bonds (distance) C4'-P energy: -140.334 bonds (distance) P-C4' energy: -133.056 flat angles C4'-P-C4' energy: -131.920 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -152.540 Dist. restrs. and SS energy: 86.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -1589.424586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.424586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.285585 (E_RNA) where: Base-Base interactions energy: -1099.396 where: short stacking energy: -507.083 Base-Backbone interact. energy: -2.474 local terms energy: -576.416374 where: bonds (distance) C4'-P energy: -115.607 bonds (distance) P-C4' energy: -130.413 flat angles C4'-P-C4' energy: -127.199 flat angles P-C4'-P energy: -80.899 tors. eta vs tors. theta energy: -122.299 Dist. restrs. and SS energy: 88.861 (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: 4 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -1459.894501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.894501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.190225 (E_RNA) where: Base-Base interactions energy: -992.185 where: short stacking energy: -451.148 Base-Backbone interact. energy: -3.949 local terms energy: -559.056003 where: bonds (distance) C4'-P energy: -119.791 bonds (distance) P-C4' energy: -109.421 flat angles C4'-P-C4' energy: -131.783 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -123.345 Dist. restrs. and SS energy: 95.296 (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: 8 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -1346.077726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.077726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.262174 (E_RNA) where: Base-Base interactions energy: -912.114 where: short stacking energy: -418.568 Base-Backbone interact. energy: 0.995 local terms energy: -530.143325 where: bonds (distance) C4'-P energy: -124.311 bonds (distance) P-C4' energy: -120.987 flat angles C4'-P-C4' energy: -112.274 flat angles P-C4'-P energy: -76.794 tors. eta vs tors. theta energy: -95.778 Dist. restrs. and SS energy: 95.184 (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: 177 Temperature: 1.350000 Total energy: -1145.883190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.883190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.947151 (E_RNA) where: Base-Base interactions energy: -776.289 where: short stacking energy: -355.610 Base-Backbone interact. energy: -0.197 local terms energy: -481.460939 where: bonds (distance) C4'-P energy: -109.753 bonds (distance) P-C4' energy: -108.552 flat angles C4'-P-C4' energy: -113.771 flat angles P-C4'-P energy: -63.314 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: 112.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2174.053519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.053519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.004396 (E_RNA) where: Base-Base interactions energy: -1526.439 where: short stacking energy: -687.474 Base-Backbone interact. energy: -1.543 local terms energy: -720.022455 where: bonds (distance) C4'-P energy: -146.272 bonds (distance) P-C4' energy: -142.133 flat angles C4'-P-C4' energy: -147.058 flat angles P-C4'-P energy: -87.399 tors. eta vs tors. theta energy: -197.160 Dist. restrs. and SS energy: 73.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -1987.514098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.514098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.527891 (E_RNA) where: Base-Base interactions energy: -1383.959 where: short stacking energy: -609.084 Base-Backbone interact. energy: -0.832 local terms energy: -687.737136 where: bonds (distance) C4'-P energy: -137.606 bonds (distance) P-C4' energy: -142.245 flat angles C4'-P-C4' energy: -145.362 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -173.699 Dist. restrs. and SS energy: 85.014 (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: 6 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -1835.442854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.442854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.632059 (E_RNA) where: Base-Base interactions energy: -1263.522 where: short stacking energy: -570.055 Base-Backbone interact. energy: -2.942 local terms energy: -656.168130 where: bonds (distance) C4'-P energy: -131.662 bonds (distance) P-C4' energy: -129.820 flat angles C4'-P-C4' energy: -138.332 flat angles P-C4'-P energy: -98.846 tors. eta vs tors. theta energy: -157.508 Dist. restrs. and SS energy: 87.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -1760.270188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.270188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.178348 (E_RNA) where: Base-Base interactions energy: -1225.365 where: short stacking energy: -577.658 Base-Backbone interact. energy: -3.337 local terms energy: -633.476886 where: bonds (distance) C4'-P energy: -119.086 bonds (distance) P-C4' energy: -124.422 flat angles C4'-P-C4' energy: -148.826 flat angles P-C4'-P energy: -86.134 tors. eta vs tors. theta energy: -155.010 Dist. restrs. and SS energy: 101.908 (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: 2 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -1564.943440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.943440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.578022 (E_RNA) where: Base-Base interactions energy: -1090.823 where: short stacking energy: -510.940 Base-Backbone interact. energy: -0.515 local terms energy: -579.240706 where: bonds (distance) C4'-P energy: -126.470 bonds (distance) P-C4' energy: -116.336 flat angles C4'-P-C4' energy: -131.297 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -119.379 Dist. restrs. and SS energy: 105.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -1473.076970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.076970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.278178 (E_RNA) where: Base-Base interactions energy: -1027.585 where: short stacking energy: -477.934 Base-Backbone interact. energy: -1.461 local terms energy: -543.231292 where: bonds (distance) C4'-P energy: -124.578 bonds (distance) P-C4' energy: -115.642 flat angles C4'-P-C4' energy: -120.171 flat angles P-C4'-P energy: -54.705 tors. eta vs tors. theta energy: -128.135 Dist. restrs. and SS energy: 99.201 (S_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: 178 Temperature: 1.285714 Total energy: -1327.983084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.983084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.677312 (E_RNA) where: Base-Base interactions energy: -903.997 where: short stacking energy: -433.857 Base-Backbone interact. energy: -0.230 local terms energy: -517.450462 where: bonds (distance) C4'-P energy: -103.366 bonds (distance) P-C4' energy: -114.295 flat angles C4'-P-C4' energy: -109.833 flat angles P-C4'-P energy: -79.408 tors. eta vs tors. theta energy: -110.548 Dist. restrs. and SS energy: 93.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1113.392179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.392179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.589402 (E_RNA) where: Base-Base interactions energy: -766.892 where: short stacking energy: -326.374 Base-Backbone interact. energy: -0.896 local terms energy: -452.800885 where: bonds (distance) C4'-P energy: -113.611 bonds (distance) P-C4' energy: -113.379 flat angles C4'-P-C4' energy: -94.260 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -79.366 Dist. restrs. and SS energy: 107.197 (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: 179 Temperature: 0.900000 Total energy: -2177.028070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.028070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.872086 (E_RNA) where: Base-Base interactions energy: -1533.514 where: short stacking energy: -690.033 Base-Backbone interact. energy: -2.016 local terms energy: -723.342376 where: bonds (distance) C4'-P energy: -138.640 bonds (distance) P-C4' energy: -138.000 flat angles C4'-P-C4' energy: -161.348 flat angles P-C4'-P energy: -88.577 tors. eta vs tors. theta energy: -196.777 Dist. restrs. and SS energy: 81.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -1956.355596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.355596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.337634 (E_RNA) where: Base-Base interactions energy: -1340.654 where: short stacking energy: -593.647 Base-Backbone interact. energy: -1.212 local terms energy: -693.472182 where: bonds (distance) C4'-P energy: -134.108 bonds (distance) P-C4' energy: -148.524 flat angles C4'-P-C4' energy: -157.669 flat angles P-C4'-P energy: -90.024 tors. eta vs tors. theta energy: -163.147 Dist. restrs. and SS energy: 78.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -1876.916979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.916979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.716009 (E_RNA) where: Base-Base interactions energy: -1330.683 where: short stacking energy: -562.805 Base-Backbone interact. energy: -2.609 local terms energy: -630.424000 where: bonds (distance) C4'-P energy: -134.909 bonds (distance) P-C4' energy: -128.237 flat angles C4'-P-C4' energy: -138.644 flat angles P-C4'-P energy: -79.068 tors. eta vs tors. theta energy: -149.565 Dist. restrs. and SS energy: 86.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -1768.397259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.397259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.159693 (E_RNA) where: Base-Base interactions energy: -1241.366 where: short stacking energy: -579.007 Base-Backbone interact. energy: -1.765 local terms energy: -616.028532 where: bonds (distance) C4'-P energy: -124.101 bonds (distance) P-C4' energy: -115.774 flat angles C4'-P-C4' energy: -133.438 flat angles P-C4'-P energy: -83.730 tors. eta vs tors. theta energy: -158.986 Dist. restrs. and SS energy: 90.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -1576.438822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.438822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.949609 (E_RNA) where: Base-Base interactions energy: -1093.512 where: short stacking energy: -510.839 Base-Backbone interact. energy: 0.642 local terms energy: -582.079347 where: bonds (distance) C4'-P energy: -105.791 bonds (distance) P-C4' energy: -121.039 flat angles C4'-P-C4' energy: -141.361 flat angles P-C4'-P energy: -81.292 tors. eta vs tors. theta energy: -132.596 Dist. restrs. and SS energy: 98.511 (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: 4 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -1501.178046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.178046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.279758 (E_RNA) where: Base-Base interactions energy: -1022.537 where: short stacking energy: -481.215 Base-Backbone interact. energy: -2.725 local terms energy: -569.017924 where: bonds (distance) C4'-P energy: -117.076 bonds (distance) P-C4' energy: -115.102 flat angles C4'-P-C4' energy: -118.383 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -146.443 Dist. restrs. and SS energy: 93.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -1303.114573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.114573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.701731 (E_RNA) where: Base-Base interactions energy: -900.441 where: short stacking energy: -408.312 Base-Backbone interact. energy: 0.143 local terms energy: -491.402982 where: bonds (distance) C4'-P energy: -115.771 bonds (distance) P-C4' energy: -109.325 flat angles C4'-P-C4' energy: -109.367 flat angles P-C4'-P energy: -74.434 tors. eta vs tors. theta energy: -82.507 Dist. restrs. and SS energy: 88.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1180.505303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1180.505303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.852877 (E_RNA) where: Base-Base interactions energy: -852.170 where: short stacking energy: -384.695 Base-Backbone interact. energy: -3.852 local terms energy: -449.830765 where: bonds (distance) C4'-P energy: -107.862 bonds (distance) P-C4' energy: -87.942 flat angles C4'-P-C4' energy: -97.831 flat angles P-C4'-P energy: -69.884 tors. eta vs tors. theta energy: -86.311 Dist. restrs. and SS energy: 125.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2200.632938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.632938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.802154 (E_RNA) where: Base-Base interactions energy: -1533.861 where: short stacking energy: -694.063 Base-Backbone interact. energy: 4.845 local terms energy: -743.787020 where: bonds (distance) C4'-P energy: -136.461 bonds (distance) P-C4' energy: -147.395 flat angles C4'-P-C4' energy: -160.631 flat angles P-C4'-P energy: -100.673 tors. eta vs tors. theta energy: -198.627 Dist. restrs. and SS energy: 72.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -1948.030720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.030720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.441747 (E_RNA) where: Base-Base interactions energy: -1385.308 where: short stacking energy: -640.685 Base-Backbone interact. energy: 0.405 local terms energy: -657.538998 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -120.866 flat angles C4'-P-C4' energy: -145.483 flat angles P-C4'-P energy: -83.261 tors. eta vs tors. theta energy: -172.961 Dist. restrs. and SS energy: 94.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -1857.368058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.368058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.011832 (E_RNA) where: Base-Base interactions energy: -1321.804 where: short stacking energy: -577.742 Base-Backbone interact. energy: -1.953 local terms energy: -627.255509 where: bonds (distance) C4'-P energy: -125.124 bonds (distance) P-C4' energy: -138.549 flat angles C4'-P-C4' energy: -129.586 flat angles P-C4'-P energy: -84.376 tors. eta vs tors. theta energy: -149.621 Dist. restrs. and SS energy: 93.644 (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: 5 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -1779.279567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.279567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.022814 (E_RNA) where: Base-Base interactions energy: -1250.297 where: short stacking energy: -562.223 Base-Backbone interact. energy: 2.369 local terms energy: -622.094799 where: bonds (distance) C4'-P energy: -120.539 bonds (distance) P-C4' energy: -139.237 flat angles C4'-P-C4' energy: -126.889 flat angles P-C4'-P energy: -93.846 tors. eta vs tors. theta energy: -141.584 Dist. restrs. and SS energy: 90.743 (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: 4 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -1615.770896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.770896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.215568 (E_RNA) where: Base-Base interactions energy: -1074.678 where: short stacking energy: -502.833 Base-Backbone interact. energy: -3.824 local terms energy: -620.714046 where: bonds (distance) C4'-P energy: -127.161 bonds (distance) P-C4' energy: -114.268 flat angles C4'-P-C4' energy: -128.382 flat angles P-C4'-P energy: -93.012 tors. eta vs tors. theta energy: -157.892 Dist. restrs. and SS energy: 83.445 (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: 2 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -1499.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.815319 (E_RNA) where: Base-Base interactions energy: -1050.172 where: short stacking energy: -489.142 Base-Backbone interact. energy: -2.533 local terms energy: -548.110073 where: bonds (distance) C4'-P energy: -136.579 bonds (distance) P-C4' energy: -108.444 flat angles C4'-P-C4' energy: -126.380 flat angles P-C4'-P energy: -61.684 tors. eta vs tors. theta energy: -115.023 Dist. restrs. and SS energy: 101.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -1407.715038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.715038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.143778 (E_RNA) where: Base-Base interactions energy: -989.646 where: short stacking energy: -457.104 Base-Backbone interact. energy: -3.717 local terms energy: -519.780655 where: bonds (distance) C4'-P energy: -94.704 bonds (distance) P-C4' energy: -128.713 flat angles C4'-P-C4' energy: -120.071 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -112.236 Dist. restrs. and SS energy: 105.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1153.721460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.721460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.054829 (E_RNA) where: Base-Base interactions energy: -826.277 where: short stacking energy: -370.527 Base-Backbone interact. energy: -1.778 local terms energy: -446.999890 where: bonds (distance) C4'-P energy: -103.237 bonds (distance) P-C4' energy: -89.144 flat angles C4'-P-C4' energy: -120.538 flat angles P-C4'-P energy: -58.780 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 121.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2155.916484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.916484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.254025 (E_RNA) where: Base-Base interactions energy: -1504.096 where: short stacking energy: -698.200 Base-Backbone interact. energy: -2.644 local terms energy: -728.514507 where: bonds (distance) C4'-P energy: -143.159 bonds (distance) P-C4' energy: -130.583 flat angles C4'-P-C4' energy: -154.626 flat angles P-C4'-P energy: -96.272 tors. eta vs tors. theta energy: -203.875 Dist. restrs. and SS energy: 79.338 (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: 1 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -1986.986178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.986178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.743494 (E_RNA) where: Base-Base interactions energy: -1376.530 where: short stacking energy: -616.505 Base-Backbone interact. energy: -2.754 local terms energy: -699.459078 where: bonds (distance) C4'-P energy: -132.955 bonds (distance) P-C4' energy: -144.036 flat angles C4'-P-C4' energy: -160.685 flat angles P-C4'-P energy: -95.391 tors. eta vs tors. theta energy: -166.392 Dist. restrs. and SS energy: 91.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -1881.937648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.937648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.962235 (E_RNA) where: Base-Base interactions energy: -1325.455 where: short stacking energy: -579.222 Base-Backbone interact. energy: -3.332 local terms energy: -647.175572 where: bonds (distance) C4'-P energy: -124.849 bonds (distance) P-C4' energy: -138.850 flat angles C4'-P-C4' energy: -135.795 flat angles P-C4'-P energy: -94.713 tors. eta vs tors. theta energy: -152.968 Dist. restrs. and SS energy: 94.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -1771.837558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.837558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.075713 (E_RNA) where: Base-Base interactions energy: -1245.092 where: short stacking energy: -579.386 Base-Backbone interact. energy: -2.083 local terms energy: -618.900652 where: bonds (distance) C4'-P energy: -118.387 bonds (distance) P-C4' energy: -122.466 flat angles C4'-P-C4' energy: -137.049 flat angles P-C4'-P energy: -80.599 tors. eta vs tors. theta energy: -160.400 Dist. restrs. and SS energy: 94.238 (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: 4 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -1587.938320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.938320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.815552 (E_RNA) where: Base-Base interactions energy: -1075.944 where: short stacking energy: -506.858 Base-Backbone interact. energy: -2.108 local terms energy: -600.763479 where: bonds (distance) C4'-P energy: -112.123 bonds (distance) P-C4' energy: -139.875 flat angles C4'-P-C4' energy: -125.522 flat angles P-C4'-P energy: -67.965 tors. eta vs tors. theta energy: -155.278 Dist. restrs. and SS energy: 90.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -1466.952869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.952869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.131857 (E_RNA) where: Base-Base interactions energy: -1011.369 where: short stacking energy: -477.287 Base-Backbone interact. energy: -3.081 local terms energy: -546.682006 where: bonds (distance) C4'-P energy: -108.141 bonds (distance) P-C4' energy: -121.471 flat angles C4'-P-C4' energy: -141.976 flat angles P-C4'-P energy: -62.202 tors. eta vs tors. theta energy: -112.892 Dist. restrs. and SS energy: 94.179 (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: 181 Temperature: 1.285714 Total energy: -1327.260011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.260011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.216618 (E_RNA) where: Base-Base interactions energy: -904.747 where: short stacking energy: -424.956 Base-Backbone interact. energy: 2.783 local terms energy: -523.252888 where: bonds (distance) C4'-P energy: -105.090 bonds (distance) P-C4' energy: -94.521 flat angles C4'-P-C4' energy: -138.003 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -109.430 Dist. restrs. and SS energy: 97.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1130.157504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.157504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.282611 (E_RNA) where: Base-Base interactions energy: -816.750 where: short stacking energy: -344.844 Base-Backbone interact. energy: 6.067 local terms energy: -438.599949 where: bonds (distance) C4'-P energy: -107.211 bonds (distance) P-C4' energy: -94.938 flat angles C4'-P-C4' energy: -104.272 flat angles P-C4'-P energy: -55.437 tors. eta vs tors. theta energy: -76.743 Dist. restrs. and SS energy: 119.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2148.124624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.124624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.790818 (E_RNA) where: Base-Base interactions energy: -1487.089 where: short stacking energy: -681.210 Base-Backbone interact. energy: -2.042 local terms energy: -731.659273 where: bonds (distance) C4'-P energy: -131.985 bonds (distance) P-C4' energy: -146.828 flat angles C4'-P-C4' energy: -147.318 flat angles P-C4'-P energy: -110.584 tors. eta vs tors. theta energy: -194.945 Dist. restrs. and SS energy: 72.666 (S_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: 182 Temperature: 0.964286 Total energy: -1998.572007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.572007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.644949 (E_RNA) where: Base-Base interactions energy: -1413.739 where: short stacking energy: -655.687 Base-Backbone interact. energy: -2.612 local terms energy: -678.293680 where: bonds (distance) C4'-P energy: -125.555 bonds (distance) P-C4' energy: -137.284 flat angles C4'-P-C4' energy: -156.253 flat angles P-C4'-P energy: -82.611 tors. eta vs tors. theta energy: -176.590 Dist. restrs. and SS energy: 96.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -1887.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.139255 (E_RNA) where: Base-Base interactions energy: -1308.548 where: short stacking energy: -572.732 Base-Backbone interact. energy: -2.987 local terms energy: -663.604209 where: bonds (distance) C4'-P energy: -144.225 bonds (distance) P-C4' energy: -134.658 flat angles C4'-P-C4' energy: -151.030 flat angles P-C4'-P energy: -74.972 tors. eta vs tors. theta energy: -158.718 Dist. restrs. and SS energy: 87.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -1745.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.494586 (E_RNA) where: Base-Base interactions energy: -1196.412 where: short stacking energy: -545.092 Base-Backbone interact. energy: 0.488 local terms energy: -635.570371 where: bonds (distance) C4'-P energy: -124.567 bonds (distance) P-C4' energy: -130.449 flat angles C4'-P-C4' energy: -134.674 flat angles P-C4'-P energy: -88.561 tors. eta vs tors. theta energy: -157.319 Dist. restrs. and SS energy: 85.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -1594.719595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.719595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.713675 (E_RNA) where: Base-Base interactions energy: -1087.438 where: short stacking energy: -498.991 Base-Backbone interact. energy: -3.056 local terms energy: -596.219276 where: bonds (distance) C4'-P energy: -123.519 bonds (distance) P-C4' energy: -124.719 flat angles C4'-P-C4' energy: -127.623 flat angles P-C4'-P energy: -80.155 tors. eta vs tors. theta energy: -140.205 Dist. restrs. and SS energy: 91.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -1430.523546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.523546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.257241 (E_RNA) where: Base-Base interactions energy: -994.045 where: short stacking energy: -433.188 Base-Backbone interact. energy: 1.378 local terms energy: -538.590574 where: bonds (distance) C4'-P energy: -115.229 bonds (distance) P-C4' energy: -118.158 flat angles C4'-P-C4' energy: -103.070 flat angles P-C4'-P energy: -91.829 tors. eta vs tors. theta energy: -110.306 Dist. restrs. and SS energy: 100.734 (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: 8 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -1322.858002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.858002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.612235 (E_RNA) where: Base-Base interactions energy: -894.515 where: short stacking energy: -434.589 Base-Backbone interact. energy: 1.661 local terms energy: -519.758269 where: bonds (distance) C4'-P energy: -117.148 bonds (distance) P-C4' energy: -104.576 flat angles C4'-P-C4' energy: -123.949 flat angles P-C4'-P energy: -66.478 tors. eta vs tors. theta energy: -107.608 Dist. restrs. and SS energy: 89.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1093.835382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.407714 (E_RNA) where: Base-Base interactions energy: -762.267 where: short stacking energy: -322.667 Base-Backbone interact. energy: 1.163 local terms energy: -455.303029 where: bonds (distance) C4'-P energy: -123.415 bonds (distance) P-C4' energy: -116.720 flat angles C4'-P-C4' energy: -104.579 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 122.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2177.843096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.843096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.805429 (E_RNA) where: Base-Base interactions energy: -1533.884 where: short stacking energy: -709.285 Base-Backbone interact. energy: -0.362 local terms energy: -715.560278 where: bonds (distance) C4'-P energy: -135.442 bonds (distance) P-C4' energy: -131.431 flat angles C4'-P-C4' energy: -156.402 flat angles P-C4'-P energy: -97.638 tors. eta vs tors. theta energy: -194.648 Dist. restrs. and SS energy: 71.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -2004.696835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.696835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.178508 (E_RNA) where: Base-Base interactions energy: -1402.077 where: short stacking energy: -663.670 Base-Backbone interact. energy: -1.672 local terms energy: -693.429214 where: bonds (distance) C4'-P energy: -136.671 bonds (distance) P-C4' energy: -154.486 flat angles C4'-P-C4' energy: -145.036 flat angles P-C4'-P energy: -84.214 tors. eta vs tors. theta energy: -173.023 Dist. restrs. and SS energy: 92.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -1890.127381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.127381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.226933 (E_RNA) where: Base-Base interactions energy: -1340.283 where: short stacking energy: -600.845 Base-Backbone interact. energy: -4.148 local terms energy: -635.796806 where: bonds (distance) C4'-P energy: -116.134 bonds (distance) P-C4' energy: -138.560 flat angles C4'-P-C4' energy: -128.643 flat angles P-C4'-P energy: -77.407 tors. eta vs tors. theta energy: -175.054 Dist. restrs. and SS energy: 90.100 (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: 5 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -1768.606597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.606597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.927433 (E_RNA) where: Base-Base interactions energy: -1209.242 where: short stacking energy: -572.405 Base-Backbone interact. energy: -3.806 local terms energy: -628.879546 where: bonds (distance) C4'-P energy: -126.743 bonds (distance) P-C4' energy: -115.267 flat angles C4'-P-C4' energy: -151.594 flat angles P-C4'-P energy: -83.121 tors. eta vs tors. theta energy: -152.156 Dist. restrs. and SS energy: 73.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -1591.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.716827 (E_RNA) where: Base-Base interactions energy: -1072.999 where: short stacking energy: -485.221 Base-Backbone interact. energy: -2.981 local terms energy: -603.736783 where: bonds (distance) C4'-P energy: -126.088 bonds (distance) P-C4' energy: -125.978 flat angles C4'-P-C4' energy: -134.030 flat angles P-C4'-P energy: -80.792 tors. eta vs tors. theta energy: -136.849 Dist. restrs. and SS energy: 88.154 (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: 183 Temperature: 1.221429 Total energy: -1465.598475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.598475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.431992 (E_RNA) where: Base-Base interactions energy: -1026.908 where: short stacking energy: -462.792 Base-Backbone interact. energy: -0.727 local terms energy: -545.797287 where: bonds (distance) C4'-P energy: -113.088 bonds (distance) P-C4' energy: -124.519 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -128.456 Dist. restrs. and SS energy: 107.834 (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: 8 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -1310.452255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.452255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.217668 (E_RNA) where: Base-Base interactions energy: -892.440 where: short stacking energy: -408.913 Base-Backbone interact. energy: -3.475 local terms energy: -509.302569 where: bonds (distance) C4'-P energy: -125.886 bonds (distance) P-C4' energy: -109.182 flat angles C4'-P-C4' energy: -116.052 flat angles P-C4'-P energy: -56.686 tors. eta vs tors. theta energy: -101.497 Dist. restrs. and SS energy: 94.765 (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: 183 Temperature: 1.350000 Total energy: -1006.307688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.307688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.719486 (E_RNA) where: Base-Base interactions energy: -687.654 where: short stacking energy: -296.623 Base-Backbone interact. energy: -1.872 local terms energy: -439.194088 where: bonds (distance) C4'-P energy: -95.256 bonds (distance) P-C4' energy: -118.378 flat angles C4'-P-C4' energy: -97.882 flat angles P-C4'-P energy: -65.588 tors. eta vs tors. theta energy: -62.090 Dist. restrs. and SS energy: 122.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2142.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.847981 (E_RNA) where: Base-Base interactions energy: -1461.907 where: short stacking energy: -665.114 Base-Backbone interact. energy: -3.259 local terms energy: -752.681580 where: bonds (distance) C4'-P energy: -147.905 bonds (distance) P-C4' energy: -149.010 flat angles C4'-P-C4' energy: -156.602 flat angles P-C4'-P energy: -103.159 tors. eta vs tors. theta energy: -196.005 Dist. restrs. and SS energy: 75.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -1982.245452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.245452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.026914 (E_RNA) where: Base-Base interactions energy: -1391.394 where: short stacking energy: -616.213 Base-Backbone interact. energy: -2.842 local terms energy: -677.791004 where: bonds (distance) C4'-P energy: -117.252 bonds (distance) P-C4' energy: -141.004 flat angles C4'-P-C4' energy: -140.620 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -186.046 Dist. restrs. and SS energy: 89.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -1903.558816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.558816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.497605 (E_RNA) where: Base-Base interactions energy: -1341.384 where: short stacking energy: -605.025 Base-Backbone interact. energy: 0.180 local terms energy: -644.293908 where: bonds (distance) C4'-P energy: -123.397 bonds (distance) P-C4' energy: -138.095 flat angles C4'-P-C4' energy: -123.155 flat angles P-C4'-P energy: -97.613 tors. eta vs tors. theta energy: -162.033 Dist. restrs. and SS energy: 81.939 (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: 5 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -1737.621741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.621741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.981218 (E_RNA) where: Base-Base interactions energy: -1237.308 where: short stacking energy: -572.145 Base-Backbone interact. energy: 1.702 local terms energy: -593.374312 where: bonds (distance) C4'-P energy: -126.271 bonds (distance) P-C4' energy: -111.331 flat angles C4'-P-C4' energy: -125.752 flat angles P-C4'-P energy: -88.324 tors. eta vs tors. theta energy: -141.695 Dist. restrs. and SS energy: 91.359 (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: 4 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -1582.944073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.944073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.073607 (E_RNA) where: Base-Base interactions energy: -1085.362 where: short stacking energy: -491.677 Base-Backbone interact. energy: 0.475 local terms energy: -580.186640 where: bonds (distance) C4'-P energy: -123.243 bonds (distance) P-C4' energy: -126.162 flat angles C4'-P-C4' energy: -123.704 flat angles P-C4'-P energy: -73.457 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 82.130 (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: 2 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -1415.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.094643 (E_RNA) where: Base-Base interactions energy: -970.759 where: short stacking energy: -440.165 Base-Backbone interact. energy: 0.212 local terms energy: -542.547413 where: bonds (distance) C4'-P energy: -103.953 bonds (distance) P-C4' energy: -126.686 flat angles C4'-P-C4' energy: -126.098 flat angles P-C4'-P energy: -66.719 tors. eta vs tors. theta energy: -119.092 Dist. restrs. and SS energy: 97.445 (S_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: 184 Temperature: 1.285714 Total energy: -1339.362560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.362560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.267123 (E_RNA) where: Base-Base interactions energy: -914.865 where: short stacking energy: -405.569 Base-Backbone interact. energy: 0.059 local terms energy: -536.460929 where: bonds (distance) C4'-P energy: -117.176 bonds (distance) P-C4' energy: -131.180 flat angles C4'-P-C4' energy: -131.619 flat angles P-C4'-P energy: -58.060 tors. eta vs tors. theta energy: -98.426 Dist. restrs. and SS energy: 111.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1030.464109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.464109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.309108 (E_RNA) where: Base-Base interactions energy: -703.393 where: short stacking energy: -310.641 Base-Backbone interact. energy: 2.593 local terms energy: -443.509937 where: bonds (distance) C4'-P energy: -111.709 bonds (distance) P-C4' energy: -110.932 flat angles C4'-P-C4' energy: -97.902 flat angles P-C4'-P energy: -60.201 tors. eta vs tors. theta energy: -62.765 Dist. restrs. and SS energy: 113.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2141.705548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.705548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.447200 (E_RNA) where: Base-Base interactions energy: -1467.664 where: short stacking energy: -665.286 Base-Backbone interact. energy: 3.736 local terms energy: -755.519980 where: bonds (distance) C4'-P energy: -126.037 bonds (distance) P-C4' energy: -176.470 flat angles C4'-P-C4' energy: -152.189 flat angles P-C4'-P energy: -104.174 tors. eta vs tors. theta energy: -196.649 Dist. restrs. and SS energy: 77.742 (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: 1 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -1984.294372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.294372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.042971 (E_RNA) where: Base-Base interactions energy: -1395.332 where: short stacking energy: -641.260 Base-Backbone interact. energy: -2.937 local terms energy: -668.773930 where: bonds (distance) C4'-P energy: -129.919 bonds (distance) P-C4' energy: -109.479 flat angles C4'-P-C4' energy: -152.649 flat angles P-C4'-P energy: -99.497 tors. eta vs tors. theta energy: -177.229 Dist. restrs. and SS energy: 82.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -1894.800621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.800621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.212559 (E_RNA) where: Base-Base interactions energy: -1325.673 where: short stacking energy: -599.276 Base-Backbone interact. energy: 0.816 local terms energy: -653.354959 where: bonds (distance) C4'-P energy: -109.880 bonds (distance) P-C4' energy: -140.230 flat angles C4'-P-C4' energy: -129.764 flat angles P-C4'-P energy: -106.845 tors. eta vs tors. theta energy: -166.636 Dist. restrs. and SS energy: 83.412 (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: 5 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -1774.030751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.030751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.954313 (E_RNA) where: Base-Base interactions energy: -1231.629 where: short stacking energy: -539.692 Base-Backbone interact. energy: 0.975 local terms energy: -633.300425 where: bonds (distance) C4'-P energy: -118.564 bonds (distance) P-C4' energy: -138.737 flat angles C4'-P-C4' energy: -134.829 flat angles P-C4'-P energy: -98.161 tors. eta vs tors. theta energy: -143.010 Dist. restrs. and SS energy: 89.924 (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: 4 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -1632.746307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.746307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.220617 (E_RNA) where: Base-Base interactions energy: -1143.408 where: short stacking energy: -518.309 Base-Backbone interact. energy: -3.223 local terms energy: -582.590005 where: bonds (distance) C4'-P energy: -101.791 bonds (distance) P-C4' energy: -123.252 flat angles C4'-P-C4' energy: -146.798 flat angles P-C4'-P energy: -64.749 tors. eta vs tors. theta energy: -146.000 Dist. restrs. and SS energy: 96.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -1425.350429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.350429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.319413 (E_RNA) where: Base-Base interactions energy: -953.706 where: short stacking energy: -447.810 Base-Backbone interact. energy: 6.095 local terms energy: -581.708209 where: bonds (distance) C4'-P energy: -132.566 bonds (distance) P-C4' energy: -116.039 flat angles C4'-P-C4' energy: -145.445 flat angles P-C4'-P energy: -77.172 tors. eta vs tors. theta energy: -110.486 Dist. restrs. and SS energy: 103.969 (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: 8 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -1405.565167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1405.565167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.785035 (E_RNA) where: Base-Base interactions energy: -975.855 where: short stacking energy: -428.244 Base-Backbone interact. energy: 6.219 local terms energy: -523.149623 where: bonds (distance) C4'-P energy: -113.601 bonds (distance) P-C4' energy: -125.722 flat angles C4'-P-C4' energy: -117.414 flat angles P-C4'-P energy: -52.856 tors. eta vs tors. theta energy: -113.557 Dist. restrs. and SS energy: 87.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1090.491789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.491789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.827026 (E_RNA) where: Base-Base interactions energy: -750.241 where: short stacking energy: -342.008 Base-Backbone interact. energy: 1.650 local terms energy: -448.235829 where: bonds (distance) C4'-P energy: -100.527 bonds (distance) P-C4' energy: -108.411 flat angles C4'-P-C4' energy: -90.536 flat angles P-C4'-P energy: -70.493 tors. eta vs tors. theta energy: -78.268 Dist. restrs. and SS energy: 106.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2146.670315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.670315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.678670 (E_RNA) where: Base-Base interactions energy: -1475.505 where: short stacking energy: -664.882 Base-Backbone interact. energy: 0.327 local terms energy: -742.500977 where: bonds (distance) C4'-P energy: -145.479 bonds (distance) P-C4' energy: -139.080 flat angles C4'-P-C4' energy: -159.418 flat angles P-C4'-P energy: -108.297 tors. eta vs tors. theta energy: -190.227 Dist. restrs. and SS energy: 71.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -2033.216157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.216157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.634711 (E_RNA) where: Base-Base interactions energy: -1406.892 where: short stacking energy: -650.080 Base-Backbone interact. energy: -0.466 local terms energy: -710.276100 where: bonds (distance) C4'-P energy: -136.555 bonds (distance) P-C4' energy: -153.198 flat angles C4'-P-C4' energy: -146.084 flat angles P-C4'-P energy: -98.991 tors. eta vs tors. theta energy: -175.448 Dist. restrs. and SS energy: 84.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -1840.156800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.156800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.284171 (E_RNA) where: Base-Base interactions energy: -1291.011 where: short stacking energy: -598.841 Base-Backbone interact. energy: 0.856 local terms energy: -639.128817 where: bonds (distance) C4'-P energy: -117.996 bonds (distance) P-C4' energy: -126.748 flat angles C4'-P-C4' energy: -144.235 flat angles P-C4'-P energy: -84.347 tors. eta vs tors. theta energy: -165.803 Dist. restrs. and SS energy: 89.127 (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: 5 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -1728.021801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.935054 (E_RNA) where: Base-Base interactions energy: -1204.908 where: short stacking energy: -530.547 Base-Backbone interact. energy: -3.431 local terms energy: -604.596695 where: bonds (distance) C4'-P energy: -124.752 bonds (distance) P-C4' energy: -123.116 flat angles C4'-P-C4' energy: -112.937 flat angles P-C4'-P energy: -102.559 tors. eta vs tors. theta energy: -141.232 Dist. restrs. and SS energy: 84.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -1633.221816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.221816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.120546 (E_RNA) where: Base-Base interactions energy: -1169.823 where: short stacking energy: -516.245 Base-Backbone interact. energy: -1.773 local terms energy: -555.524512 where: bonds (distance) C4'-P energy: -100.294 bonds (distance) P-C4' energy: -118.718 flat angles C4'-P-C4' energy: -117.162 flat angles P-C4'-P energy: -78.781 tors. eta vs tors. theta energy: -140.569 Dist. restrs. and SS energy: 93.899 (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: 2 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -1470.278631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.278631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.597734 (E_RNA) where: Base-Base interactions energy: -1034.892 where: short stacking energy: -479.669 Base-Backbone interact. energy: -3.579 local terms energy: -515.126851 where: bonds (distance) C4'-P energy: -94.629 bonds (distance) P-C4' energy: -105.944 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -91.513 tors. eta vs tors. theta energy: -111.008 Dist. restrs. and SS energy: 83.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -1408.626379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.626379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.204868 (E_RNA) where: Base-Base interactions energy: -981.563 where: short stacking energy: -471.645 Base-Backbone interact. energy: -0.150 local terms energy: -525.492285 where: bonds (distance) C4'-P energy: -99.539 bonds (distance) P-C4' energy: -122.154 flat angles C4'-P-C4' energy: -109.729 flat angles P-C4'-P energy: -77.317 tors. eta vs tors. theta energy: -116.753 Dist. restrs. and SS energy: 98.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1098.236122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.236122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.442889 (E_RNA) where: Base-Base interactions energy: -730.048 where: short stacking energy: -343.620 Base-Backbone interact. energy: -0.950 local terms energy: -485.445055 where: bonds (distance) C4'-P energy: -103.835 bonds (distance) P-C4' energy: -133.820 flat angles C4'-P-C4' energy: -103.063 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 118.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2144.415363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.415363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.164829 (E_RNA) where: Base-Base interactions energy: -1474.431 where: short stacking energy: -661.561 Base-Backbone interact. energy: -2.523 local terms energy: -742.210770 where: bonds (distance) C4'-P energy: -137.862 bonds (distance) P-C4' energy: -151.533 flat angles C4'-P-C4' energy: -145.484 flat angles P-C4'-P energy: -113.803 tors. eta vs tors. theta energy: -193.529 Dist. restrs. and SS energy: 74.749 (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: 1 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -1994.684511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.684511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.993215 (E_RNA) where: Base-Base interactions energy: -1400.881 where: short stacking energy: -640.506 Base-Backbone interact. energy: -2.098 local terms energy: -680.013892 where: bonds (distance) C4'-P energy: -127.919 bonds (distance) P-C4' energy: -135.671 flat angles C4'-P-C4' energy: -140.438 flat angles P-C4'-P energy: -89.401 tors. eta vs tors. theta energy: -186.584 Dist. restrs. and SS energy: 88.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -1862.772819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.772819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.531922 (E_RNA) where: Base-Base interactions energy: -1291.392 where: short stacking energy: -566.093 Base-Backbone interact. energy: -5.390 local terms energy: -655.750205 where: bonds (distance) C4'-P energy: -138.122 bonds (distance) P-C4' energy: -132.909 flat angles C4'-P-C4' energy: -144.875 flat angles P-C4'-P energy: -84.645 tors. eta vs tors. theta energy: -155.198 Dist. restrs. and SS energy: 89.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -1712.398939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.398939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.074068 (E_RNA) where: Base-Base interactions energy: -1205.663 where: short stacking energy: -528.591 Base-Backbone interact. energy: 0.582 local terms energy: -600.992586 where: bonds (distance) C4'-P energy: -120.751 bonds (distance) P-C4' energy: -134.248 flat angles C4'-P-C4' energy: -127.487 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -135.330 Dist. restrs. and SS energy: 93.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -1637.537265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.537265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.533144 (E_RNA) where: Base-Base interactions energy: -1162.159 where: short stacking energy: -525.737 Base-Backbone interact. energy: 2.062 local terms energy: -572.436232 where: bonds (distance) C4'-P energy: -107.780 bonds (distance) P-C4' energy: -131.778 flat angles C4'-P-C4' energy: -126.581 flat angles P-C4'-P energy: -72.162 tors. eta vs tors. theta energy: -134.135 Dist. restrs. and SS energy: 94.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -1481.454923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.454923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.381987 (E_RNA) where: Base-Base interactions energy: -1025.706 where: short stacking energy: -460.018 Base-Backbone interact. energy: -2.690 local terms energy: -552.986058 where: bonds (distance) C4'-P energy: -117.796 bonds (distance) P-C4' energy: -140.186 flat angles C4'-P-C4' energy: -113.336 flat angles P-C4'-P energy: -66.694 tors. eta vs tors. theta energy: -114.974 Dist. restrs. and SS energy: 99.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -1380.762664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.762664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.794460 (E_RNA) where: Base-Base interactions energy: -967.041 where: short stacking energy: -425.552 Base-Backbone interact. energy: 0.471 local terms energy: -510.224358 where: bonds (distance) C4'-P energy: -103.330 bonds (distance) P-C4' energy: -109.480 flat angles C4'-P-C4' energy: -120.899 flat angles P-C4'-P energy: -54.367 tors. eta vs tors. theta energy: -122.148 Dist. restrs. and SS energy: 96.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1024.331315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.331315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.980672 (E_RNA) where: Base-Base interactions energy: -691.759 where: short stacking energy: -317.749 Base-Backbone interact. energy: -0.281 local terms energy: -451.940378 where: bonds (distance) C4'-P energy: -99.899 bonds (distance) P-C4' energy: -132.961 flat angles C4'-P-C4' energy: -118.725 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 119.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2158.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.640831 (E_RNA) where: Base-Base interactions energy: -1497.335 where: short stacking energy: -682.033 Base-Backbone interact. energy: 0.725 local terms energy: -741.030670 where: bonds (distance) C4'-P energy: -144.978 bonds (distance) P-C4' energy: -156.886 flat angles C4'-P-C4' energy: -153.571 flat angles P-C4'-P energy: -91.648 tors. eta vs tors. theta energy: -193.947 Dist. restrs. and SS energy: 78.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -2003.977288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.977288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.273878 (E_RNA) where: Base-Base interactions energy: -1409.219 where: short stacking energy: -649.973 Base-Backbone interact. energy: -2.362 local terms energy: -673.692300 where: bonds (distance) C4'-P energy: -122.895 bonds (distance) P-C4' energy: -141.668 flat angles C4'-P-C4' energy: -151.629 flat angles P-C4'-P energy: -88.573 tors. eta vs tors. theta energy: -168.928 Dist. restrs. and SS energy: 81.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -1886.516231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.516231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.587783 (E_RNA) where: Base-Base interactions energy: -1294.725 where: short stacking energy: -567.707 Base-Backbone interact. energy: -0.610 local terms energy: -676.252723 where: bonds (distance) C4'-P energy: -139.698 bonds (distance) P-C4' energy: -134.028 flat angles C4'-P-C4' energy: -139.772 flat angles P-C4'-P energy: -104.094 tors. eta vs tors. theta energy: -158.661 Dist. restrs. and SS energy: 85.072 (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: 5 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -1722.287490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.287490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.965881 (E_RNA) where: Base-Base interactions energy: -1219.591 where: short stacking energy: -551.974 Base-Backbone interact. energy: 8.995 local terms energy: -596.370347 where: bonds (distance) C4'-P energy: -108.855 bonds (distance) P-C4' energy: -127.375 flat angles C4'-P-C4' energy: -119.563 flat angles P-C4'-P energy: -91.348 tors. eta vs tors. theta energy: -149.229 Dist. restrs. and SS energy: 84.678 (S_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: 188 Temperature: 1.157143 Total energy: -1685.308544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.308544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.218034 (E_RNA) where: Base-Base interactions energy: -1193.437 where: short stacking energy: -551.080 Base-Backbone interact. energy: -3.226 local terms energy: -579.554838 where: bonds (distance) C4'-P energy: -100.684 bonds (distance) P-C4' energy: -125.058 flat angles C4'-P-C4' energy: -127.343 flat angles P-C4'-P energy: -70.632 tors. eta vs tors. theta energy: -155.839 Dist. restrs. and SS energy: 90.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -1408.557256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.557256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.157814 (E_RNA) where: Base-Base interactions energy: -982.914 where: short stacking energy: -420.098 Base-Backbone interact. energy: 1.309 local terms energy: -528.552564 where: bonds (distance) C4'-P energy: -110.262 bonds (distance) P-C4' energy: -103.326 flat angles C4'-P-C4' energy: -121.682 flat angles P-C4'-P energy: -76.212 tors. eta vs tors. theta energy: -117.070 Dist. restrs. and SS energy: 101.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -1377.779664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.779664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.282651 (E_RNA) where: Base-Base interactions energy: -957.905 where: short stacking energy: -433.636 Base-Backbone interact. energy: -1.303 local terms energy: -524.074928 where: bonds (distance) C4'-P energy: -112.233 bonds (distance) P-C4' energy: -105.276 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -64.299 tors. eta vs tors. theta energy: -120.604 Dist. restrs. and SS energy: 105.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1053.515701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.515701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.667354 (E_RNA) where: Base-Base interactions energy: -720.739 where: short stacking energy: -312.040 Base-Backbone interact. energy: 3.047 local terms energy: -440.974700 where: bonds (distance) C4'-P energy: -98.227 bonds (distance) P-C4' energy: -101.139 flat angles C4'-P-C4' energy: -110.475 flat angles P-C4'-P energy: -73.801 tors. eta vs tors. theta energy: -57.332 Dist. restrs. and SS energy: 105.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2138.081423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.081423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.858552 (E_RNA) where: Base-Base interactions energy: -1514.364 where: short stacking energy: -683.936 Base-Backbone interact. energy: -2.599 local terms energy: -693.896082 where: bonds (distance) C4'-P energy: -140.425 bonds (distance) P-C4' energy: -112.529 flat angles C4'-P-C4' energy: -149.330 flat angles P-C4'-P energy: -90.726 tors. eta vs tors. theta energy: -200.886 Dist. restrs. and SS energy: 72.777 (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: 1 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -2039.725037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.725037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.349729 (E_RNA) where: Base-Base interactions energy: -1421.704 where: short stacking energy: -653.593 Base-Backbone interact. energy: -1.589 local terms energy: -710.056915 where: bonds (distance) C4'-P energy: -141.151 bonds (distance) P-C4' energy: -155.721 flat angles C4'-P-C4' energy: -144.549 flat angles P-C4'-P energy: -95.432 tors. eta vs tors. theta energy: -173.204 Dist. restrs. and SS energy: 93.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -1858.700943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.700943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.560333 (E_RNA) where: Base-Base interactions energy: -1343.177 where: short stacking energy: -602.105 Base-Backbone interact. energy: 2.385 local terms energy: -606.767944 where: bonds (distance) C4'-P energy: -135.087 bonds (distance) P-C4' energy: -108.825 flat angles C4'-P-C4' energy: -134.286 flat angles P-C4'-P energy: -80.050 tors. eta vs tors. theta energy: -148.520 Dist. restrs. and SS energy: 88.859 (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: 5 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -1722.234332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.234332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.974154 (E_RNA) where: Base-Base interactions energy: -1203.878 where: short stacking energy: -535.325 Base-Backbone interact. energy: 3.819 local terms energy: -606.915644 where: bonds (distance) C4'-P energy: -130.078 bonds (distance) P-C4' energy: -136.570 flat angles C4'-P-C4' energy: -130.209 flat angles P-C4'-P energy: -79.791 tors. eta vs tors. theta energy: -130.267 Dist. restrs. and SS energy: 84.740 (S_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: 189 Temperature: 1.157143 Total energy: -1677.941241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.512695 (E_RNA) where: Base-Base interactions energy: -1187.207 where: short stacking energy: -540.519 Base-Backbone interact. energy: -2.661 local terms energy: -571.644662 where: bonds (distance) C4'-P energy: -110.492 bonds (distance) P-C4' energy: -125.335 flat angles C4'-P-C4' energy: -121.851 flat angles P-C4'-P energy: -79.152 tors. eta vs tors. theta energy: -134.815 Dist. restrs. and SS energy: 83.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -1449.677014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.677014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.691901 (E_RNA) where: Base-Base interactions energy: -1011.834 where: short stacking energy: -458.078 Base-Backbone interact. energy: 1.112 local terms energy: -536.970091 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -101.733 flat angles C4'-P-C4' energy: -128.989 flat angles P-C4'-P energy: -75.601 tors. eta vs tors. theta energy: -122.615 Dist. restrs. and SS energy: 98.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -1329.008672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.008672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.150170 (E_RNA) where: Base-Base interactions energy: -939.064 where: short stacking energy: -432.877 Base-Backbone interact. energy: -1.170 local terms energy: -497.915735 where: bonds (distance) C4'-P energy: -103.124 bonds (distance) P-C4' energy: -110.037 flat angles C4'-P-C4' energy: -117.286 flat angles P-C4'-P energy: -56.997 tors. eta vs tors. theta energy: -110.472 Dist. restrs. and SS energy: 109.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1099.091606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.091606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.962276 (E_RNA) where: Base-Base interactions energy: -753.302 where: short stacking energy: -338.392 Base-Backbone interact. energy: -2.430 local terms energy: -458.230206 where: bonds (distance) C4'-P energy: -120.614 bonds (distance) P-C4' energy: -104.937 flat angles C4'-P-C4' energy: -88.029 flat angles P-C4'-P energy: -76.327 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 114.871 (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: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2136.495185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.495185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.610956 (E_RNA) where: Base-Base interactions energy: -1499.772 where: short stacking energy: -671.638 Base-Backbone interact. energy: -3.062 local terms energy: -708.776553 where: bonds (distance) C4'-P energy: -130.306 bonds (distance) P-C4' energy: -144.946 flat angles C4'-P-C4' energy: -155.224 flat angles P-C4'-P energy: -89.603 tors. eta vs tors. theta energy: -188.698 Dist. restrs. and SS energy: 75.116 (S_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: 190 Temperature: 0.964286 Total energy: -1984.835515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.835515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.592061 (E_RNA) where: Base-Base interactions energy: -1376.121 where: short stacking energy: -612.616 Base-Backbone interact. energy: -2.331 local terms energy: -697.140088 where: bonds (distance) C4'-P energy: -133.790 bonds (distance) P-C4' energy: -148.863 flat angles C4'-P-C4' energy: -158.453 flat angles P-C4'-P energy: -91.093 tors. eta vs tors. theta energy: -164.941 Dist. restrs. and SS energy: 90.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -1905.548262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.548262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.996791 (E_RNA) where: Base-Base interactions energy: -1330.471 where: short stacking energy: -572.231 Base-Backbone interact. energy: -2.321 local terms energy: -648.204418 where: bonds (distance) C4'-P energy: -140.965 bonds (distance) P-C4' energy: -142.491 flat angles C4'-P-C4' energy: -132.943 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -149.085 Dist. restrs. and SS energy: 75.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -1720.128612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.128612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.556439 (E_RNA) where: Base-Base interactions energy: -1202.692 where: short stacking energy: -548.839 Base-Backbone interact. energy: -1.577 local terms energy: -602.286705 where: bonds (distance) C4'-P energy: -134.475 bonds (distance) P-C4' energy: -131.277 flat angles C4'-P-C4' energy: -112.962 flat angles P-C4'-P energy: -82.352 tors. eta vs tors. theta energy: -141.221 Dist. restrs. and SS energy: 86.428 (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: 4 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -1688.485362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.485362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.041734 (E_RNA) where: Base-Base interactions energy: -1151.383 where: short stacking energy: -535.553 Base-Backbone interact. energy: -2.432 local terms energy: -618.226163 where: bonds (distance) C4'-P energy: -125.347 bonds (distance) P-C4' energy: -106.126 flat angles C4'-P-C4' energy: -146.895 flat angles P-C4'-P energy: -80.850 tors. eta vs tors. theta energy: -159.008 Dist. restrs. and SS energy: 83.556 (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: 2 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -1464.657465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.657465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.116054 (E_RNA) where: Base-Base interactions energy: -1029.930 where: short stacking energy: -423.056 Base-Backbone interact. energy: -0.932 local terms energy: -515.253595 where: bonds (distance) C4'-P energy: -105.892 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -104.641 flat angles P-C4'-P energy: -86.312 tors. eta vs tors. theta energy: -97.091 Dist. restrs. and SS energy: 81.459 (S_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: 190 Temperature: 1.285714 Total energy: -1380.289440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.289440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.592316 (E_RNA) where: Base-Base interactions energy: -967.586 where: short stacking energy: -439.848 Base-Backbone interact. energy: 6.318 local terms energy: -519.324308 where: bonds (distance) C4'-P energy: -116.617 bonds (distance) P-C4' energy: -107.647 flat angles C4'-P-C4' energy: -121.691 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -102.115 Dist. restrs. and SS energy: 100.303 (S_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: 190 Temperature: 1.350000 Total energy: -1200.654939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.654939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.760225 (E_RNA) where: Base-Base interactions energy: -825.663 where: short stacking energy: -390.982 Base-Backbone interact. energy: -0.365 local terms energy: -491.732118 where: bonds (distance) C4'-P energy: -100.986 bonds (distance) P-C4' energy: -117.561 flat angles C4'-P-C4' energy: -131.626 flat angles P-C4'-P energy: -64.570 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: 117.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2158.903950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.903950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.166361 (E_RNA) where: Base-Base interactions energy: -1490.704 where: short stacking energy: -661.123 Base-Backbone interact. energy: -2.507 local terms energy: -738.954617 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -139.993 flat angles C4'-P-C4' energy: -157.879 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -199.795 Dist. restrs. and SS energy: 73.262 (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: 1 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -2023.959600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.959600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.834137 (E_RNA) where: Base-Base interactions energy: -1445.618 where: short stacking energy: -635.596 Base-Backbone interact. energy: 2.106 local terms energy: -664.321875 where: bonds (distance) C4'-P energy: -119.139 bonds (distance) P-C4' energy: -137.736 flat angles C4'-P-C4' energy: -135.420 flat angles P-C4'-P energy: -105.709 tors. eta vs tors. theta energy: -166.317 Dist. restrs. and SS energy: 83.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -1880.035346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.035346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.628670 (E_RNA) where: Base-Base interactions energy: -1327.963 where: short stacking energy: -570.257 Base-Backbone interact. energy: 0.451 local terms energy: -634.116902 where: bonds (distance) C4'-P energy: -126.349 bonds (distance) P-C4' energy: -138.322 flat angles C4'-P-C4' energy: -126.431 flat angles P-C4'-P energy: -83.765 tors. eta vs tors. theta energy: -159.249 Dist. restrs. and SS energy: 81.593 (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: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -1781.244710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.244710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.875269 (E_RNA) where: Base-Base interactions energy: -1231.580 where: short stacking energy: -572.038 Base-Backbone interact. energy: -0.040 local terms energy: -634.254553 where: bonds (distance) C4'-P energy: -121.200 bonds (distance) P-C4' energy: -138.696 flat angles C4'-P-C4' energy: -123.065 flat angles P-C4'-P energy: -86.386 tors. eta vs tors. theta energy: -164.907 Dist. restrs. and SS energy: 84.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -1735.539949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.539949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.564832 (E_RNA) where: Base-Base interactions energy: -1195.119 where: short stacking energy: -539.787 Base-Backbone interact. energy: -0.460 local terms energy: -637.985783 where: bonds (distance) C4'-P energy: -142.610 bonds (distance) P-C4' energy: -123.782 flat angles C4'-P-C4' energy: -128.603 flat angles P-C4'-P energy: -94.727 tors. eta vs tors. theta energy: -148.264 Dist. restrs. and SS energy: 98.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -1474.548605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.548605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.205262 (E_RNA) where: Base-Base interactions energy: -1020.802 where: short stacking energy: -449.311 Base-Backbone interact. energy: 2.968 local terms energy: -548.371131 where: bonds (distance) C4'-P energy: -108.128 bonds (distance) P-C4' energy: -116.163 flat angles C4'-P-C4' energy: -129.104 flat angles P-C4'-P energy: -78.723 tors. eta vs tors. theta energy: -116.253 Dist. restrs. and SS energy: 91.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -1356.448592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.448592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.083605 (E_RNA) where: Base-Base interactions energy: -919.639 where: short stacking energy: -415.118 Base-Backbone interact. energy: -1.507 local terms energy: -520.937759 where: bonds (distance) C4'-P energy: -108.965 bonds (distance) P-C4' energy: -125.272 flat angles C4'-P-C4' energy: -124.824 flat angles P-C4'-P energy: -65.982 tors. eta vs tors. theta energy: -95.895 Dist. restrs. and SS energy: 85.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1122.685404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.685404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.029381 (E_RNA) where: Base-Base interactions energy: -798.015 where: short stacking energy: -357.799 Base-Backbone interact. energy: 5.077 local terms energy: -460.091517 where: bonds (distance) C4'-P energy: -96.118 bonds (distance) P-C4' energy: -120.453 flat angles C4'-P-C4' energy: -119.854 flat angles P-C4'-P energy: -45.156 tors. eta vs tors. theta energy: -78.510 Dist. restrs. and SS energy: 130.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2175.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.004368 (E_RNA) where: Base-Base interactions energy: -1516.182 where: short stacking energy: -692.660 Base-Backbone interact. energy: -2.939 local terms energy: -728.883363 where: bonds (distance) C4'-P energy: -150.213 bonds (distance) P-C4' energy: -139.627 flat angles C4'-P-C4' energy: -158.544 flat angles P-C4'-P energy: -81.943 tors. eta vs tors. theta energy: -198.555 Dist. restrs. and SS energy: 72.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -2013.961502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.961502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.110541 (E_RNA) where: Base-Base interactions energy: -1418.434 where: short stacking energy: -625.446 Base-Backbone interact. energy: 2.947 local terms energy: -681.623884 where: bonds (distance) C4'-P energy: -132.918 bonds (distance) P-C4' energy: -141.962 flat angles C4'-P-C4' energy: -133.488 flat angles P-C4'-P energy: -110.789 tors. eta vs tors. theta energy: -162.466 Dist. restrs. and SS energy: 83.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -1920.474169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.474169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.817303 (E_RNA) where: Base-Base interactions energy: -1367.811 where: short stacking energy: -578.103 Base-Backbone interact. energy: -4.193 local terms energy: -626.814125 where: bonds (distance) C4'-P energy: -129.344 bonds (distance) P-C4' energy: -117.444 flat angles C4'-P-C4' energy: -134.484 flat angles P-C4'-P energy: -89.492 tors. eta vs tors. theta energy: -156.051 Dist. restrs. and SS energy: 78.343 (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: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -1783.302000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.302000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.944567 (E_RNA) where: Base-Base interactions energy: -1241.794 where: short stacking energy: -582.772 Base-Backbone interact. energy: -1.824 local terms energy: -627.326942 where: bonds (distance) C4'-P energy: -121.683 bonds (distance) P-C4' energy: -132.854 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -82.822 tors. eta vs tors. theta energy: -166.622 Dist. restrs. and SS energy: 87.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -1724.073860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.073860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.020521 (E_RNA) where: Base-Base interactions energy: -1213.964 where: short stacking energy: -557.279 Base-Backbone interact. energy: -4.334 local terms energy: -603.722639 where: bonds (distance) C4'-P energy: -120.521 bonds (distance) P-C4' energy: -111.172 flat angles C4'-P-C4' energy: -135.272 flat angles P-C4'-P energy: -81.313 tors. eta vs tors. theta energy: -155.444 Dist. restrs. and SS energy: 97.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -1508.604180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.604180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.040044 (E_RNA) where: Base-Base interactions energy: -1069.265 where: short stacking energy: -470.782 Base-Backbone interact. energy: -4.476 local terms energy: -545.299449 where: bonds (distance) C4'-P energy: -137.582 bonds (distance) P-C4' energy: -117.040 flat angles C4'-P-C4' energy: -114.234 flat angles P-C4'-P energy: -54.228 tors. eta vs tors. theta energy: -122.216 Dist. restrs. and SS energy: 110.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -1351.047626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.967771 (E_RNA) where: Base-Base interactions energy: -925.049 where: short stacking energy: -427.841 Base-Backbone interact. energy: -6.466 local terms energy: -515.453272 where: bonds (distance) C4'-P energy: -104.786 bonds (distance) P-C4' energy: -114.564 flat angles C4'-P-C4' energy: -123.216 flat angles P-C4'-P energy: -67.823 tors. eta vs tors. theta energy: -105.064 Dist. restrs. and SS energy: 95.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1155.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.160786 (E_RNA) where: Base-Base interactions energy: -802.430 where: short stacking energy: -393.482 Base-Backbone interact. energy: 0.910 local terms energy: -459.641154 where: bonds (distance) C4'-P energy: -107.745 bonds (distance) P-C4' energy: -114.526 flat angles C4'-P-C4' energy: -108.398 flat angles P-C4'-P energy: -53.575 tors. eta vs tors. theta energy: -75.396 Dist. restrs. and SS energy: 105.593 (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: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2187.480387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.480387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.991668 (E_RNA) where: Base-Base interactions energy: -1526.348 where: short stacking energy: -709.663 Base-Backbone interact. energy: -1.498 local terms energy: -736.145054 where: bonds (distance) C4'-P energy: -129.681 bonds (distance) P-C4' energy: -151.494 flat angles C4'-P-C4' energy: -157.081 flat angles P-C4'-P energy: -86.610 tors. eta vs tors. theta energy: -211.279 Dist. restrs. and SS energy: 76.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -2015.690697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.690697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.536136 (E_RNA) where: Base-Base interactions energy: -1420.783 where: short stacking energy: -652.926 Base-Backbone interact. energy: -1.496 local terms energy: -673.257373 where: bonds (distance) C4'-P energy: -143.160 bonds (distance) P-C4' energy: -133.122 flat angles C4'-P-C4' energy: -142.554 flat angles P-C4'-P energy: -86.005 tors. eta vs tors. theta energy: -168.415 Dist. restrs. and SS energy: 79.845 (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: 6 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -1911.201593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.201593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.846012 (E_RNA) where: Base-Base interactions energy: -1360.902 where: short stacking energy: -570.222 Base-Backbone interact. energy: -2.291 local terms energy: -624.653068 where: bonds (distance) C4'-P energy: -116.534 bonds (distance) P-C4' energy: -120.371 flat angles C4'-P-C4' energy: -132.724 flat angles P-C4'-P energy: -100.295 tors. eta vs tors. theta energy: -154.729 Dist. restrs. and SS energy: 76.644 (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: 4 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -1757.584976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.584976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.018249 (E_RNA) where: Base-Base interactions energy: -1207.133 where: short stacking energy: -554.587 Base-Backbone interact. energy: -2.371 local terms energy: -631.513930 where: bonds (distance) C4'-P energy: -122.724 bonds (distance) P-C4' energy: -138.793 flat angles C4'-P-C4' energy: -120.711 flat angles P-C4'-P energy: -83.430 tors. eta vs tors. theta energy: -165.856 Dist. restrs. and SS energy: 83.433 (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: 5 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -1697.578440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.578440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.153300 (E_RNA) where: Base-Base interactions energy: -1139.696 where: short stacking energy: -501.842 Base-Backbone interact. energy: -4.091 local terms energy: -646.366336 where: bonds (distance) C4'-P energy: -130.254 bonds (distance) P-C4' energy: -132.958 flat angles C4'-P-C4' energy: -142.792 flat angles P-C4'-P energy: -81.450 tors. eta vs tors. theta energy: -158.913 Dist. restrs. and SS energy: 92.575 (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: 2 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -1508.116951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.116951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.493774 (E_RNA) where: Base-Base interactions energy: -1057.384 where: short stacking energy: -464.778 Base-Backbone interact. energy: -0.734 local terms energy: -542.376385 where: bonds (distance) C4'-P energy: -102.540 bonds (distance) P-C4' energy: -124.338 flat angles C4'-P-C4' energy: -121.454 flat angles P-C4'-P energy: -75.456 tors. eta vs tors. theta energy: -118.587 Dist. restrs. and SS energy: 92.377 (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: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -1331.367873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.367873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.386717 (E_RNA) where: Base-Base interactions energy: -913.740 where: short stacking energy: -429.537 Base-Backbone interact. energy: -2.629 local terms energy: -511.018480 where: bonds (distance) C4'-P energy: -112.571 bonds (distance) P-C4' energy: -93.004 flat angles C4'-P-C4' energy: -129.062 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -110.466 Dist. restrs. and SS energy: 96.019 (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: 3 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1210.266024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.266024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.630633 (E_RNA) where: Base-Base interactions energy: -830.551 where: short stacking energy: -363.513 Base-Backbone interact. energy: -5.625 local terms energy: -488.455180 where: bonds (distance) C4'-P energy: -126.380 bonds (distance) P-C4' energy: -120.825 flat angles C4'-P-C4' energy: -103.116 flat angles P-C4'-P energy: -57.607 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: 114.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2156.856802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.856802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.860370 (E_RNA) where: Base-Base interactions energy: -1469.860 where: short stacking energy: -661.975 Base-Backbone interact. energy: -2.944 local terms energy: -756.055914 where: bonds (distance) C4'-P energy: -153.237 bonds (distance) P-C4' energy: -148.459 flat angles C4'-P-C4' energy: -153.830 flat angles P-C4'-P energy: -95.992 tors. eta vs tors. theta energy: -204.538 Dist. restrs. and SS energy: 72.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -2017.389820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.389820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.293667 (E_RNA) where: Base-Base interactions energy: -1426.575 where: short stacking energy: -644.056 Base-Backbone interact. energy: 0.353 local terms energy: -682.071948 where: bonds (distance) C4'-P energy: -144.118 bonds (distance) P-C4' energy: -128.964 flat angles C4'-P-C4' energy: -138.965 flat angles P-C4'-P energy: -95.395 tors. eta vs tors. theta energy: -174.631 Dist. restrs. and SS energy: 90.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -1889.888111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.888111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.830287 (E_RNA) where: Base-Base interactions energy: -1336.057 where: short stacking energy: -591.722 Base-Backbone interact. energy: -0.317 local terms energy: -634.456295 where: bonds (distance) C4'-P energy: -116.108 bonds (distance) P-C4' energy: -132.797 flat angles C4'-P-C4' energy: -139.323 flat angles P-C4'-P energy: -86.206 tors. eta vs tors. theta energy: -160.022 Dist. restrs. and SS energy: 80.942 (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: 4 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -1740.282422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.282422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.593460 (E_RNA) where: Base-Base interactions energy: -1209.887 where: short stacking energy: -544.388 Base-Backbone interact. energy: -3.202 local terms energy: -611.504417 where: bonds (distance) C4'-P energy: -115.354 bonds (distance) P-C4' energy: -116.207 flat angles C4'-P-C4' energy: -131.518 flat angles P-C4'-P energy: -91.087 tors. eta vs tors. theta energy: -157.337 Dist. restrs. and SS energy: 84.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -1715.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.047207 (E_RNA) where: Base-Base interactions energy: -1200.860 where: short stacking energy: -546.215 Base-Backbone interact. energy: -0.478 local terms energy: -592.709052 where: bonds (distance) C4'-P energy: -117.348 bonds (distance) P-C4' energy: -105.261 flat angles C4'-P-C4' energy: -125.852 flat angles P-C4'-P energy: -85.685 tors. eta vs tors. theta energy: -158.563 Dist. restrs. and SS energy: 78.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -1530.738498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.738498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.923644 (E_RNA) where: Base-Base interactions energy: -1077.701 where: short stacking energy: -472.074 Base-Backbone interact. energy: -2.700 local terms energy: -548.523281 where: bonds (distance) C4'-P energy: -106.829 bonds (distance) P-C4' energy: -110.330 flat angles C4'-P-C4' energy: -123.041 flat angles P-C4'-P energy: -72.654 tors. eta vs tors. theta energy: -135.670 Dist. restrs. and SS energy: 98.185 (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: 8 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -1349.451592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.451592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.514930 (E_RNA) where: Base-Base interactions energy: -918.384 where: short stacking energy: -426.116 Base-Backbone interact. energy: -2.649 local terms energy: -527.481986 where: bonds (distance) C4'-P energy: -107.312 bonds (distance) P-C4' energy: -109.144 flat angles C4'-P-C4' energy: -126.136 flat angles P-C4'-P energy: -71.971 tors. eta vs tors. theta energy: -112.919 Dist. restrs. and SS energy: 99.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1208.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.272144 (E_RNA) where: Base-Base interactions energy: -847.303 where: short stacking energy: -377.250 Base-Backbone interact. energy: -2.805 local terms energy: -488.163867 where: bonds (distance) C4'-P energy: -105.358 bonds (distance) P-C4' energy: -109.418 flat angles C4'-P-C4' energy: -124.170 flat angles P-C4'-P energy: -62.253 tors. eta vs tors. theta energy: -86.964 Dist. restrs. and SS energy: 129.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2158.083434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.083434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.507860 (E_RNA) where: Base-Base interactions energy: -1496.642 where: short stacking energy: -665.353 Base-Backbone interact. energy: -2.185 local terms energy: -730.681193 where: bonds (distance) C4'-P energy: -139.607 bonds (distance) P-C4' energy: -143.944 flat angles C4'-P-C4' energy: -159.290 flat angles P-C4'-P energy: -104.799 tors. eta vs tors. theta energy: -183.043 Dist. restrs. and SS energy: 71.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -2014.891751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.891751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.685321 (E_RNA) where: Base-Base interactions energy: -1429.520 where: short stacking energy: -645.312 Base-Backbone interact. energy: -0.196 local terms energy: -667.969505 where: bonds (distance) C4'-P energy: -136.922 bonds (distance) P-C4' energy: -131.421 flat angles C4'-P-C4' energy: -130.657 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -169.854 Dist. restrs. and SS energy: 82.794 (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: 195 Temperature: 1.028571 Total energy: -1899.497817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.497817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.026596 (E_RNA) where: Base-Base interactions energy: -1341.841 where: short stacking energy: -584.571 Base-Backbone interact. energy: 0.277 local terms energy: -647.463043 where: bonds (distance) C4'-P energy: -133.414 bonds (distance) P-C4' energy: -130.856 flat angles C4'-P-C4' energy: -135.386 flat angles P-C4'-P energy: -83.796 tors. eta vs tors. theta energy: -164.012 Dist. restrs. and SS energy: 89.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -1760.212052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.212052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.689021 (E_RNA) where: Base-Base interactions energy: -1234.937 where: short stacking energy: -555.061 Base-Backbone interact. energy: -1.656 local terms energy: -620.096202 where: bonds (distance) C4'-P energy: -114.616 bonds (distance) P-C4' energy: -137.139 flat angles C4'-P-C4' energy: -141.280 flat angles P-C4'-P energy: -79.960 tors. eta vs tors. theta energy: -147.101 Dist. restrs. and SS energy: 96.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -1683.710149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.710149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.238814 (E_RNA) where: Base-Base interactions energy: -1178.223 where: short stacking energy: -530.921 Base-Backbone interact. energy: -1.518 local terms energy: -595.497719 where: bonds (distance) C4'-P energy: -117.423 bonds (distance) P-C4' energy: -132.192 flat angles C4'-P-C4' energy: -136.772 flat angles P-C4'-P energy: -67.681 tors. eta vs tors. theta energy: -141.430 Dist. restrs. and SS energy: 91.529 (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: 2 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -1538.888840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.888840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.568588 (E_RNA) where: Base-Base interactions energy: -1091.915 where: short stacking energy: -510.092 Base-Backbone interact. energy: -1.632 local terms energy: -547.020774 where: bonds (distance) C4'-P energy: -104.553 bonds (distance) P-C4' energy: -132.094 flat angles C4'-P-C4' energy: -108.825 flat angles P-C4'-P energy: -72.124 tors. eta vs tors. theta energy: -129.424 Dist. restrs. and SS energy: 101.680 (S_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: 195 Temperature: 1.285714 Total energy: -1340.894716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.894716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.192643 (E_RNA) where: Base-Base interactions energy: -942.952 where: short stacking energy: -440.720 Base-Backbone interact. energy: -1.246 local terms energy: -488.994463 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -106.576 flat angles C4'-P-C4' energy: -102.083 flat angles P-C4'-P energy: -72.171 tors. eta vs tors. theta energy: -109.756 Dist. restrs. and SS energy: 92.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1159.313491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.313491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.610536 (E_RNA) where: Base-Base interactions energy: -810.177 where: short stacking energy: -366.049 Base-Backbone interact. energy: -3.761 local terms energy: -450.672401 where: bonds (distance) C4'-P energy: -106.737 bonds (distance) P-C4' energy: -103.284 flat angles C4'-P-C4' energy: -106.462 flat angles P-C4'-P energy: -70.586 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 105.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2154.525911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.525911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.539916 (E_RNA) where: Base-Base interactions energy: -1479.595 where: short stacking energy: -677.379 Base-Backbone interact. energy: -0.427 local terms energy: -745.518506 where: bonds (distance) C4'-P energy: -147.106 bonds (distance) P-C4' energy: -142.069 flat angles C4'-P-C4' energy: -161.676 flat angles P-C4'-P energy: -102.383 tors. eta vs tors. theta energy: -192.284 Dist. restrs. and SS energy: 71.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -2012.077048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.077048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.331053 (E_RNA) where: Base-Base interactions energy: -1428.661 where: short stacking energy: -624.301 Base-Backbone interact. energy: -0.983 local terms energy: -662.687233 where: bonds (distance) C4'-P energy: -136.101 bonds (distance) P-C4' energy: -130.621 flat angles C4'-P-C4' energy: -149.494 flat angles P-C4'-P energy: -83.811 tors. eta vs tors. theta energy: -162.660 Dist. restrs. and SS energy: 80.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -1896.412186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.412186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.363225 (E_RNA) where: Base-Base interactions energy: -1300.773 where: short stacking energy: -565.430 Base-Backbone interact. energy: 1.961 local terms energy: -678.551155 where: bonds (distance) C4'-P energy: -131.889 bonds (distance) P-C4' energy: -150.725 flat angles C4'-P-C4' energy: -141.816 flat angles P-C4'-P energy: -88.791 tors. eta vs tors. theta energy: -165.330 Dist. restrs. and SS energy: 80.951 (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: 4 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -1775.729968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.729968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.586641 (E_RNA) where: Base-Base interactions energy: -1205.798 where: short stacking energy: -564.317 Base-Backbone interact. energy: -2.517 local terms energy: -658.271320 where: bonds (distance) C4'-P energy: -126.769 bonds (distance) P-C4' energy: -139.380 flat angles C4'-P-C4' energy: -145.192 flat angles P-C4'-P energy: -84.527 tors. eta vs tors. theta energy: -162.403 Dist. restrs. and SS energy: 90.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -1706.356523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.356523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.440383 (E_RNA) where: Base-Base interactions energy: -1190.976 where: short stacking energy: -527.539 Base-Backbone interact. energy: -0.918 local terms energy: -600.546709 where: bonds (distance) C4'-P energy: -121.791 bonds (distance) P-C4' energy: -133.507 flat angles C4'-P-C4' energy: -130.365 flat angles P-C4'-P energy: -77.463 tors. eta vs tors. theta energy: -137.421 Dist. restrs. and SS energy: 86.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -1498.946600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.013467 (E_RNA) where: Base-Base interactions energy: -1033.701 where: short stacking energy: -479.771 Base-Backbone interact. energy: -0.208 local terms energy: -569.103821 where: bonds (distance) C4'-P energy: -118.742 bonds (distance) P-C4' energy: -110.258 flat angles C4'-P-C4' energy: -140.153 flat angles P-C4'-P energy: -69.797 tors. eta vs tors. theta energy: -130.154 Dist. restrs. and SS energy: 104.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -1307.459674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.459674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.979010 (E_RNA) where: Base-Base interactions energy: -883.173 where: short stacking energy: -404.184 Base-Backbone interact. energy: -2.024 local terms energy: -534.781517 where: bonds (distance) C4'-P energy: -119.884 bonds (distance) P-C4' energy: -119.930 flat angles C4'-P-C4' energy: -128.101 flat angles P-C4'-P energy: -77.204 tors. eta vs tors. theta energy: -89.662 Dist. restrs. and SS energy: 112.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1064.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.757370 (E_RNA) where: Base-Base interactions energy: -725.477 where: short stacking energy: -319.730 Base-Backbone interact. energy: 2.361 local terms energy: -474.640569 where: bonds (distance) C4'-P energy: -116.777 bonds (distance) P-C4' energy: -115.488 flat angles C4'-P-C4' energy: -105.161 flat angles P-C4'-P energy: -69.498 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 133.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2134.883222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.883222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.554259 (E_RNA) where: Base-Base interactions energy: -1466.756 where: short stacking energy: -669.825 Base-Backbone interact. energy: -1.550 local terms energy: -741.248615 where: bonds (distance) C4'-P energy: -142.494 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -164.601 flat angles P-C4'-P energy: -97.641 tors. eta vs tors. theta energy: -197.744 Dist. restrs. and SS energy: 74.671 (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: 1 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -1990.653186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.653186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.851852 (E_RNA) where: Base-Base interactions energy: -1399.117 where: short stacking energy: -621.018 Base-Backbone interact. energy: -1.968 local terms energy: -672.767215 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -129.658 flat angles C4'-P-C4' energy: -148.290 flat angles P-C4'-P energy: -102.155 tors. eta vs tors. theta energy: -174.681 Dist. restrs. and SS energy: 83.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -1902.460336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.460336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.894580 (E_RNA) where: Base-Base interactions energy: -1330.727 where: short stacking energy: -614.770 Base-Backbone interact. energy: -3.455 local terms energy: -643.712255 where: bonds (distance) C4'-P energy: -136.229 bonds (distance) P-C4' energy: -125.092 flat angles C4'-P-C4' energy: -136.507 flat angles P-C4'-P energy: -84.635 tors. eta vs tors. theta energy: -161.249 Dist. restrs. and SS energy: 75.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -1764.426933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.426933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.745215 (E_RNA) where: Base-Base interactions energy: -1206.105 where: short stacking energy: -551.356 Base-Backbone interact. energy: -4.897 local terms energy: -637.743071 where: bonds (distance) C4'-P energy: -130.881 bonds (distance) P-C4' energy: -121.724 flat angles C4'-P-C4' energy: -132.409 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -165.636 Dist. restrs. and SS energy: 84.318 (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: 5 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -1664.968603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.968603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.252699 (E_RNA) where: Base-Base interactions energy: -1182.122 where: short stacking energy: -524.444 Base-Backbone interact. energy: 0.021 local terms energy: -568.152272 where: bonds (distance) C4'-P energy: -103.079 bonds (distance) P-C4' energy: -142.649 flat angles C4'-P-C4' energy: -123.419 flat angles P-C4'-P energy: -61.330 tors. eta vs tors. theta energy: -137.675 Dist. restrs. and SS energy: 85.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -1493.364371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.364371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.907865 (E_RNA) where: Base-Base interactions energy: -1040.959 where: short stacking energy: -496.977 Base-Backbone interact. energy: -2.860 local terms energy: -557.088438 where: bonds (distance) C4'-P energy: -104.656 bonds (distance) P-C4' energy: -122.264 flat angles C4'-P-C4' energy: -117.491 flat angles P-C4'-P energy: -70.863 tors. eta vs tors. theta energy: -141.815 Dist. restrs. and SS energy: 107.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -1309.367519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1309.367519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.883212 (E_RNA) where: Base-Base interactions energy: -870.757 where: short stacking energy: -384.811 Base-Backbone interact. energy: -2.803 local terms energy: -545.323006 where: bonds (distance) C4'-P energy: -123.614 bonds (distance) P-C4' energy: -128.329 flat angles C4'-P-C4' energy: -120.188 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -107.712 Dist. restrs. and SS energy: 109.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1110.624270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.624270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.731883 (E_RNA) where: Base-Base interactions energy: -755.862 where: short stacking energy: -340.720 Base-Backbone interact. energy: -5.253 local terms energy: -462.616636 where: bonds (distance) C4'-P energy: -108.578 bonds (distance) P-C4' energy: -120.446 flat angles C4'-P-C4' energy: -107.528 flat angles P-C4'-P energy: -74.473 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 113.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2143.772509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.772509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.798851 (E_RNA) where: Base-Base interactions energy: -1472.784 where: short stacking energy: -654.736 Base-Backbone interact. energy: 1.740 local terms energy: -741.754453 where: bonds (distance) C4'-P energy: -132.333 bonds (distance) P-C4' energy: -144.917 flat angles C4'-P-C4' energy: -164.565 flat angles P-C4'-P energy: -105.164 tors. eta vs tors. theta energy: -194.775 Dist. restrs. and SS energy: 69.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -2033.450582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.450582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.112035 (E_RNA) where: Base-Base interactions energy: -1433.956 where: short stacking energy: -634.610 Base-Backbone interact. energy: -2.406 local terms energy: -674.749546 where: bonds (distance) C4'-P energy: -129.596 bonds (distance) P-C4' energy: -133.177 flat angles C4'-P-C4' energy: -150.137 flat angles P-C4'-P energy: -81.865 tors. eta vs tors. theta energy: -179.975 Dist. restrs. and SS energy: 77.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -1907.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.340845 (E_RNA) where: Base-Base interactions energy: -1334.350 where: short stacking energy: -592.740 Base-Backbone interact. energy: -3.496 local terms energy: -644.495227 where: bonds (distance) C4'-P energy: -144.845 bonds (distance) P-C4' energy: -120.723 flat angles C4'-P-C4' energy: -129.723 flat angles P-C4'-P energy: -86.065 tors. eta vs tors. theta energy: -163.140 Dist. restrs. and SS energy: 75.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -1795.398201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.398201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.777510 (E_RNA) where: Base-Base interactions energy: -1255.956 where: short stacking energy: -594.107 Base-Backbone interact. energy: -1.495 local terms energy: -629.325830 where: bonds (distance) C4'-P energy: -130.081 bonds (distance) P-C4' energy: -110.303 flat angles C4'-P-C4' energy: -142.859 flat angles P-C4'-P energy: -74.803 tors. eta vs tors. theta energy: -171.280 Dist. restrs. and SS energy: 91.379 (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: 198 Temperature: 1.157143 Total energy: -1658.413372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.413372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.784714 (E_RNA) where: Base-Base interactions energy: -1174.765 where: short stacking energy: -523.364 Base-Backbone interact. energy: -3.017 local terms energy: -571.002163 where: bonds (distance) C4'-P energy: -121.449 bonds (distance) P-C4' energy: -119.616 flat angles C4'-P-C4' energy: -120.436 flat angles P-C4'-P energy: -82.610 tors. eta vs tors. theta energy: -126.892 Dist. restrs. and SS energy: 90.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -1455.513607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.513607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.762773 (E_RNA) where: Base-Base interactions energy: -997.234 where: short stacking energy: -429.749 Base-Backbone interact. energy: -2.103 local terms energy: -551.425372 where: bonds (distance) C4'-P energy: -116.048 bonds (distance) P-C4' energy: -115.478 flat angles C4'-P-C4' energy: -150.424 flat angles P-C4'-P energy: -54.804 tors. eta vs tors. theta energy: -114.671 Dist. restrs. and SS energy: 95.249 (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: 198 Temperature: 1.285714 Total energy: -1351.240763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.240763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.066561 (E_RNA) where: Base-Base interactions energy: -924.528 where: short stacking energy: -453.777 Base-Backbone interact. energy: 0.217 local terms energy: -522.755682 where: bonds (distance) C4'-P energy: -109.789 bonds (distance) P-C4' energy: -115.081 flat angles C4'-P-C4' energy: -116.951 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -115.541 Dist. restrs. and SS energy: 95.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1038.925214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.925214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.985064 (E_RNA) where: Base-Base interactions energy: -721.289 where: short stacking energy: -293.812 Base-Backbone interact. energy: 2.904 local terms energy: -434.599557 where: bonds (distance) C4'-P energy: -125.022 bonds (distance) P-C4' energy: -108.515 flat angles C4'-P-C4' energy: -106.122 flat angles P-C4'-P energy: -47.342 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 114.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2126.623029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.623029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.675563 (E_RNA) where: Base-Base interactions energy: -1480.544 where: short stacking energy: -678.338 Base-Backbone interact. energy: -0.169 local terms energy: -716.962662 where: bonds (distance) C4'-P energy: -136.350 bonds (distance) P-C4' energy: -146.216 flat angles C4'-P-C4' energy: -150.777 flat angles P-C4'-P energy: -99.505 tors. eta vs tors. theta energy: -184.115 Dist. restrs. and SS energy: 71.053 (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: 1 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -2036.382865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.382865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.252903 (E_RNA) where: Base-Base interactions energy: -1435.095 where: short stacking energy: -620.507 Base-Backbone interact. energy: 0.475 local terms energy: -690.632424 where: bonds (distance) C4'-P energy: -129.129 bonds (distance) P-C4' energy: -144.030 flat angles C4'-P-C4' energy: -149.812 flat angles P-C4'-P energy: -89.909 tors. eta vs tors. theta energy: -177.753 Dist. restrs. and SS energy: 88.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -1922.222397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.222397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.986592 (E_RNA) where: Base-Base interactions energy: -1328.092 where: short stacking energy: -592.216 Base-Backbone interact. energy: -0.758 local terms energy: -672.136524 where: bonds (distance) C4'-P energy: -134.741 bonds (distance) P-C4' energy: -137.307 flat angles C4'-P-C4' energy: -132.246 flat angles P-C4'-P energy: -100.234 tors. eta vs tors. theta energy: -167.609 Dist. restrs. and SS energy: 78.764 (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: 4 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -1830.055694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.055694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.317642 (E_RNA) where: Base-Base interactions energy: -1300.519 where: short stacking energy: -604.572 Base-Backbone interact. energy: 0.073 local terms energy: -621.871126 where: bonds (distance) C4'-P energy: -121.356 bonds (distance) P-C4' energy: -115.644 flat angles C4'-P-C4' energy: -128.537 flat angles P-C4'-P energy: -84.815 tors. eta vs tors. theta energy: -171.519 Dist. restrs. and SS energy: 92.262 (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: 5 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -1650.611350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.611350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.330633 (E_RNA) where: Base-Base interactions energy: -1156.282 where: short stacking energy: -519.884 Base-Backbone interact. energy: 2.101 local terms energy: -579.149778 where: bonds (distance) C4'-P energy: -114.019 bonds (distance) P-C4' energy: -115.819 flat angles C4'-P-C4' energy: -126.828 flat angles P-C4'-P energy: -80.963 tors. eta vs tors. theta energy: -141.521 Dist. restrs. and SS energy: 82.719 (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: 2 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -1566.487491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.487491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.361639 (E_RNA) where: Base-Base interactions energy: -1079.900 where: short stacking energy: -475.552 Base-Backbone interact. energy: 5.882 local terms energy: -587.342905 where: bonds (distance) C4'-P energy: -120.267 bonds (distance) P-C4' energy: -122.140 flat angles C4'-P-C4' energy: -128.489 flat angles P-C4'-P energy: -79.459 tors. eta vs tors. theta energy: -136.987 Dist. restrs. and SS energy: 94.874 (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: 199 Temperature: 1.285714 Total energy: -1262.404328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.404328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.736153 (E_RNA) where: Base-Base interactions energy: -867.255 where: short stacking energy: -380.512 Base-Backbone interact. energy: 3.226 local terms energy: -497.706825 where: bonds (distance) C4'-P energy: -132.823 bonds (distance) P-C4' energy: -76.050 flat angles C4'-P-C4' energy: -120.415 flat angles P-C4'-P energy: -68.260 tors. eta vs tors. theta energy: -100.159 Dist. restrs. and SS energy: 99.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1103.275280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.275280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.671962 (E_RNA) where: Base-Base interactions energy: -774.719 where: short stacking energy: -324.415 Base-Backbone interact. energy: 2.354 local terms energy: -442.307241 where: bonds (distance) C4'-P energy: -118.982 bonds (distance) P-C4' energy: -90.500 flat angles C4'-P-C4' energy: -114.851 flat angles P-C4'-P energy: -59.676 tors. eta vs tors. theta energy: -58.298 Dist. restrs. and SS energy: 111.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2167.030210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.030210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.549220 (E_RNA) where: Base-Base interactions energy: -1527.833 where: short stacking energy: -656.364 Base-Backbone interact. energy: -1.532 local terms energy: -716.184287 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -138.242 flat angles C4'-P-C4' energy: -148.990 flat angles P-C4'-P energy: -105.199 tors. eta vs tors. theta energy: -190.814 Dist. restrs. and SS energy: 78.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -2070.707391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.707391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.508368 (E_RNA) where: Base-Base interactions energy: -1442.105 where: short stacking energy: -633.456 Base-Backbone interact. energy: -1.579 local terms energy: -705.824616 where: bonds (distance) C4'-P energy: -137.123 bonds (distance) P-C4' energy: -140.825 flat angles C4'-P-C4' energy: -165.321 flat angles P-C4'-P energy: -90.769 tors. eta vs tors. theta energy: -171.786 Dist. restrs. and SS energy: 78.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -1946.742492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.742492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.566118 (E_RNA) where: Base-Base interactions energy: -1368.214 where: short stacking energy: -630.568 Base-Backbone interact. energy: -1.333 local terms energy: -671.018420 where: bonds (distance) C4'-P energy: -138.717 bonds (distance) P-C4' energy: -133.942 flat angles C4'-P-C4' energy: -129.867 flat angles P-C4'-P energy: -82.309 tors. eta vs tors. theta energy: -186.182 Dist. restrs. and SS energy: 93.824 (S_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: 200 Temperature: 1.092857 Total energy: -1789.678254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.678254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.165734 (E_RNA) where: Base-Base interactions energy: -1237.802 where: short stacking energy: -560.317 Base-Backbone interact. energy: -2.738 local terms energy: -633.625623 where: bonds (distance) C4'-P energy: -121.329 bonds (distance) P-C4' energy: -121.285 flat angles C4'-P-C4' energy: -137.941 flat angles P-C4'-P energy: -85.985 tors. eta vs tors. theta energy: -167.085 Dist. restrs. and SS energy: 84.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -1682.471901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.471901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.479746 (E_RNA) where: Base-Base interactions energy: -1202.375 where: short stacking energy: -517.615 Base-Backbone interact. energy: 0.231 local terms energy: -565.335822 where: bonds (distance) C4'-P energy: -105.299 bonds (distance) P-C4' energy: -115.014 flat angles C4'-P-C4' energy: -126.641 flat angles P-C4'-P energy: -89.339 tors. eta vs tors. theta energy: -129.042 Dist. restrs. and SS energy: 85.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -1525.150086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.150086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.247072 (E_RNA) where: Base-Base interactions energy: -1046.379 where: short stacking energy: -488.076 Base-Backbone interact. energy: 1.569 local terms energy: -579.436742 where: bonds (distance) C4'-P energy: -117.288 bonds (distance) P-C4' energy: -131.851 flat angles C4'-P-C4' energy: -139.506 flat angles P-C4'-P energy: -68.844 tors. eta vs tors. theta energy: -121.948 Dist. restrs. and SS energy: 99.097 (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: 8 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -1168.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.333331 (E_RNA) where: Base-Base interactions energy: -791.029 where: short stacking energy: -372.089 Base-Backbone interact. energy: -1.121 local terms energy: -486.183280 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -116.599 flat angles C4'-P-C4' energy: -138.674 flat angles P-C4'-P energy: -67.193 tors. eta vs tors. theta energy: -89.144 Dist. restrs. and SS energy: 109.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1121.789238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.789238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.991449 (E_RNA) where: Base-Base interactions energy: -780.186 where: short stacking energy: -334.191 Base-Backbone interact. energy: 0.900 local terms energy: -440.705358 where: bonds (distance) C4'-P energy: -114.265 bonds (distance) P-C4' energy: -95.609 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -58.671 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 98.202 (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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2165.268240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.268240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.128311 (E_RNA) where: Base-Base interactions energy: -1517.730 where: short stacking energy: -653.036 Base-Backbone interact. energy: -3.854 local terms energy: -716.543654 where: bonds (distance) C4'-P energy: -134.072 bonds (distance) P-C4' energy: -141.744 flat angles C4'-P-C4' energy: -156.371 flat angles P-C4'-P energy: -104.303 tors. eta vs tors. theta energy: -180.054 Dist. restrs. and SS energy: 72.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -2036.014433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.014433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.615181 (E_RNA) where: Base-Base interactions energy: -1424.237 where: short stacking energy: -614.001 Base-Backbone interact. energy: -2.348 local terms energy: -688.029744 where: bonds (distance) C4'-P energy: -151.608 bonds (distance) P-C4' energy: -126.728 flat angles C4'-P-C4' energy: -144.729 flat angles P-C4'-P energy: -91.001 tors. eta vs tors. theta energy: -173.964 Dist. restrs. and SS energy: 78.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -1916.615843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.615843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.439933 (E_RNA) where: Base-Base interactions energy: -1334.790 where: short stacking energy: -610.799 Base-Backbone interact. energy: -0.827 local terms energy: -664.822828 where: bonds (distance) C4'-P energy: -131.237 bonds (distance) P-C4' energy: -125.385 flat angles C4'-P-C4' energy: -151.704 flat angles P-C4'-P energy: -87.062 tors. eta vs tors. theta energy: -169.435 Dist. restrs. and SS energy: 83.824 (S_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: 201 Temperature: 1.092857 Total energy: -1769.310080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.310080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.373240 (E_RNA) where: Base-Base interactions energy: -1217.015 where: short stacking energy: -541.901 Base-Backbone interact. energy: -4.480 local terms energy: -636.877910 where: bonds (distance) C4'-P energy: -129.082 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -151.587 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -141.720 Dist. restrs. and SS energy: 89.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -1687.710535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.710535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.331574 (E_RNA) where: Base-Base interactions energy: -1166.240 where: short stacking energy: -512.774 Base-Backbone interact. energy: 2.085 local terms energy: -618.176710 where: bonds (distance) C4'-P energy: -104.388 bonds (distance) P-C4' energy: -135.596 flat angles C4'-P-C4' energy: -148.861 flat angles P-C4'-P energy: -96.491 tors. eta vs tors. theta energy: -132.842 Dist. restrs. and SS energy: 94.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -1520.423227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.423227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.652598 (E_RNA) where: Base-Base interactions energy: -1085.283 where: short stacking energy: -488.218 Base-Backbone interact. energy: 1.624 local terms energy: -544.993047 where: bonds (distance) C4'-P energy: -105.278 bonds (distance) P-C4' energy: -114.905 flat angles C4'-P-C4' energy: -115.256 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -134.661 Dist. restrs. and SS energy: 108.229 (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: 201 Temperature: 1.285714 Total energy: -1282.210805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.210805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.433213 (E_RNA) where: Base-Base interactions energy: -869.675 where: short stacking energy: -435.080 Base-Backbone interact. energy: -2.364 local terms energy: -505.394579 where: bonds (distance) C4'-P energy: -115.926 bonds (distance) P-C4' energy: -106.198 flat angles C4'-P-C4' energy: -101.381 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -116.962 Dist. restrs. and SS energy: 95.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1084.089339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.089339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.889171 (E_RNA) where: Base-Base interactions energy: -768.134 where: short stacking energy: -330.952 Base-Backbone interact. energy: -1.869 local terms energy: -443.886463 where: bonds (distance) C4'-P energy: -111.515 bonds (distance) P-C4' energy: -110.344 flat angles C4'-P-C4' energy: -103.095 flat angles P-C4'-P energy: -55.504 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 129.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2152.896503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.896503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.811891 (E_RNA) where: Base-Base interactions energy: -1488.206 where: short stacking energy: -676.443 Base-Backbone interact. energy: -3.718 local terms energy: -732.887826 where: bonds (distance) C4'-P energy: -138.418 bonds (distance) P-C4' energy: -140.066 flat angles C4'-P-C4' energy: -161.562 flat angles P-C4'-P energy: -96.280 tors. eta vs tors. theta energy: -196.561 Dist. restrs. and SS energy: 71.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -2024.475853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.475853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.000030 (E_RNA) where: Base-Base interactions energy: -1412.905 where: short stacking energy: -635.178 Base-Backbone interact. energy: -2.443 local terms energy: -695.652426 where: bonds (distance) C4'-P energy: -113.290 bonds (distance) P-C4' energy: -152.185 flat angles C4'-P-C4' energy: -150.578 flat angles P-C4'-P energy: -95.069 tors. eta vs tors. theta energy: -184.531 Dist. restrs. and SS energy: 86.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -1890.081814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.081814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.160227 (E_RNA) where: Base-Base interactions energy: -1311.917 where: short stacking energy: -598.203 Base-Backbone interact. energy: -0.143 local terms energy: -666.099698 where: bonds (distance) C4'-P energy: -125.502 bonds (distance) P-C4' energy: -124.287 flat angles C4'-P-C4' energy: -152.874 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -179.843 Dist. restrs. and SS energy: 88.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -1746.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.988346 (E_RNA) where: Base-Base interactions energy: -1186.201 where: short stacking energy: -551.103 Base-Backbone interact. energy: -1.473 local terms energy: -642.313570 where: bonds (distance) C4'-P energy: -125.470 bonds (distance) P-C4' energy: -126.970 flat angles C4'-P-C4' energy: -133.655 flat angles P-C4'-P energy: -96.838 tors. eta vs tors. theta energy: -159.380 Dist. restrs. and SS energy: 83.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -1675.725626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.725626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.921277 (E_RNA) where: Base-Base interactions energy: -1152.617 where: short stacking energy: -511.821 Base-Backbone interact. energy: -1.140 local terms energy: -612.164679 where: bonds (distance) C4'-P energy: -124.682 bonds (distance) P-C4' energy: -125.945 flat angles C4'-P-C4' energy: -136.079 flat angles P-C4'-P energy: -89.706 tors. eta vs tors. theta energy: -135.753 Dist. restrs. and SS energy: 90.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -1543.046604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.046604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.105925 (E_RNA) where: Base-Base interactions energy: -1079.788 where: short stacking energy: -500.392 Base-Backbone interact. energy: 1.663 local terms energy: -546.981406 where: bonds (distance) C4'-P energy: -88.771 bonds (distance) P-C4' energy: -117.002 flat angles C4'-P-C4' energy: -124.264 flat angles P-C4'-P energy: -80.920 tors. eta vs tors. theta energy: -136.024 Dist. restrs. and SS energy: 82.059 (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: 202 Temperature: 1.285714 Total energy: -1305.499406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.499406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.527576 (E_RNA) where: Base-Base interactions energy: -897.114 where: short stacking energy: -389.367 Base-Backbone interact. energy: -2.653 local terms energy: -510.760858 where: bonds (distance) C4'-P energy: -89.063 bonds (distance) P-C4' energy: -131.687 flat angles C4'-P-C4' energy: -127.284 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -102.512 Dist. restrs. and SS energy: 105.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1059.474553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.474553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1184.520586 (E_RNA) where: Base-Base interactions energy: -747.057 where: short stacking energy: -348.589 Base-Backbone interact. energy: 2.207 local terms energy: -439.671049 where: bonds (distance) C4'-P energy: -104.388 bonds (distance) P-C4' energy: -89.503 flat angles C4'-P-C4' energy: -90.175 flat angles P-C4'-P energy: -72.097 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: 125.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2134.219842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.219842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.970232 (E_RNA) where: Base-Base interactions energy: -1476.661 where: short stacking energy: -676.213 Base-Backbone interact. energy: -0.938 local terms energy: -737.371482 where: bonds (distance) C4'-P energy: -128.877 bonds (distance) P-C4' energy: -157.772 flat angles C4'-P-C4' energy: -152.509 flat angles P-C4'-P energy: -103.608 tors. eta vs tors. theta energy: -194.605 Dist. restrs. and SS energy: 80.750 (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: 1 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -2029.792781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.792781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.000943 (E_RNA) where: Base-Base interactions energy: -1460.335 where: short stacking energy: -659.454 Base-Backbone interact. energy: -1.359 local terms energy: -659.306744 where: bonds (distance) C4'-P energy: -128.339 bonds (distance) P-C4' energy: -135.001 flat angles C4'-P-C4' energy: -149.917 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -178.033 Dist. restrs. and SS energy: 91.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -1856.271309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.271309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.118408 (E_RNA) where: Base-Base interactions energy: -1321.076 where: short stacking energy: -604.134 Base-Backbone interact. energy: -4.273 local terms energy: -622.769396 where: bonds (distance) C4'-P energy: -121.168 bonds (distance) P-C4' energy: -140.015 flat angles C4'-P-C4' energy: -128.995 flat angles P-C4'-P energy: -72.684 tors. eta vs tors. theta energy: -159.907 Dist. restrs. and SS energy: 91.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -1785.391405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.391405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.167799 (E_RNA) where: Base-Base interactions energy: -1210.801 where: short stacking energy: -551.763 Base-Backbone interact. energy: -2.996 local terms energy: -657.370944 where: bonds (distance) C4'-P energy: -132.059 bonds (distance) P-C4' energy: -133.386 flat angles C4'-P-C4' energy: -146.201 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -158.848 Dist. restrs. and SS energy: 85.776 (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: 5 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -1662.757771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.757771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.162058 (E_RNA) where: Base-Base interactions energy: -1149.135 where: short stacking energy: -514.350 Base-Backbone interact. energy: 0.596 local terms energy: -610.622759 where: bonds (distance) C4'-P energy: -129.401 bonds (distance) P-C4' energy: -135.623 flat angles C4'-P-C4' energy: -121.579 flat angles P-C4'-P energy: -84.098 tors. eta vs tors. theta energy: -139.922 Dist. restrs. and SS energy: 96.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -1538.508302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.508302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.782034 (E_RNA) where: Base-Base interactions energy: -1069.807 where: short stacking energy: -504.604 Base-Backbone interact. energy: 0.927 local terms energy: -558.901894 where: bonds (distance) C4'-P energy: -87.499 bonds (distance) P-C4' energy: -108.881 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -77.371 tors. eta vs tors. theta energy: -152.301 Dist. restrs. and SS energy: 89.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -1314.088607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.088607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.431738 (E_RNA) where: Base-Base interactions energy: -901.858 where: short stacking energy: -411.019 Base-Backbone interact. energy: 1.624 local terms energy: -508.198396 where: bonds (distance) C4'-P energy: -103.057 bonds (distance) P-C4' energy: -110.286 flat angles C4'-P-C4' energy: -102.069 flat angles P-C4'-P energy: -79.592 tors. eta vs tors. theta energy: -113.194 Dist. restrs. and SS energy: 94.343 (S_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: 203 Temperature: 1.350000 Total energy: -1059.464401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.464401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1183.021995 (E_RNA) where: Base-Base interactions energy: -774.092 where: short stacking energy: -352.080 Base-Backbone interact. energy: 1.436 local terms energy: -410.365581 where: bonds (distance) C4'-P energy: -108.768 bonds (distance) P-C4' energy: -103.552 flat angles C4'-P-C4' energy: -82.927 flat angles P-C4'-P energy: -45.597 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 123.558 (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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2157.359035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.359035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.292588 (E_RNA) where: Base-Base interactions energy: -1504.496 where: short stacking energy: -694.215 Base-Backbone interact. energy: -1.726 local terms energy: -725.070139 where: bonds (distance) C4'-P energy: -150.983 bonds (distance) P-C4' energy: -141.155 flat angles C4'-P-C4' energy: -153.430 flat angles P-C4'-P energy: -93.269 tors. eta vs tors. theta energy: -186.233 Dist. restrs. and SS energy: 73.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -2014.033645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.033645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.719139 (E_RNA) where: Base-Base interactions energy: -1403.152 where: short stacking energy: -616.724 Base-Backbone interact. energy: -1.868 local terms energy: -698.699758 where: bonds (distance) C4'-P energy: -144.725 bonds (distance) P-C4' energy: -134.416 flat angles C4'-P-C4' energy: -153.200 flat angles P-C4'-P energy: -89.360 tors. eta vs tors. theta energy: -177.000 Dist. restrs. and SS energy: 89.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -1914.745188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.745188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.744515 (E_RNA) where: Base-Base interactions energy: -1346.717 where: short stacking energy: -571.397 Base-Backbone interact. energy: 0.293 local terms energy: -651.320896 where: bonds (distance) C4'-P energy: -138.162 bonds (distance) P-C4' energy: -120.962 flat angles C4'-P-C4' energy: -136.720 flat angles P-C4'-P energy: -90.729 tors. eta vs tors. theta energy: -164.748 Dist. restrs. and SS energy: 82.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -1785.550335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.550335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.454652 (E_RNA) where: Base-Base interactions energy: -1192.465 where: short stacking energy: -544.618 Base-Backbone interact. energy: -3.073 local terms energy: -677.915923 where: bonds (distance) C4'-P energy: -127.386 bonds (distance) P-C4' energy: -155.449 flat angles C4'-P-C4' energy: -138.756 flat angles P-C4'-P energy: -89.717 tors. eta vs tors. theta energy: -166.609 Dist. restrs. and SS energy: 87.904 (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: 204 Temperature: 1.157143 Total energy: -1636.567569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.567569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.027449 (E_RNA) where: Base-Base interactions energy: -1130.873 where: short stacking energy: -482.634 Base-Backbone interact. energy: 0.124 local terms energy: -592.278190 where: bonds (distance) C4'-P energy: -107.687 bonds (distance) P-C4' energy: -126.362 flat angles C4'-P-C4' energy: -140.699 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -134.209 Dist. restrs. and SS energy: 86.460 (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: 204 Temperature: 1.221429 Total energy: -1480.700772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.700772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.093299 (E_RNA) where: Base-Base interactions energy: -1027.259 where: short stacking energy: -450.479 Base-Backbone interact. energy: -1.019 local terms energy: -549.815302 where: bonds (distance) C4'-P energy: -112.436 bonds (distance) P-C4' energy: -99.466 flat angles C4'-P-C4' energy: -126.006 flat angles P-C4'-P energy: -84.870 tors. eta vs tors. theta energy: -127.037 Dist. restrs. and SS energy: 97.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -1324.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.549675 (E_RNA) where: Base-Base interactions energy: -917.504 where: short stacking energy: -400.409 Base-Backbone interact. energy: -3.181 local terms energy: -498.865218 where: bonds (distance) C4'-P energy: -102.594 bonds (distance) P-C4' energy: -101.368 flat angles C4'-P-C4' energy: -133.188 flat angles P-C4'-P energy: -66.036 tors. eta vs tors. theta energy: -95.679 Dist. restrs. and SS energy: 94.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1054.717700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.717700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.712414 (E_RNA) where: Base-Base interactions energy: -754.774 where: short stacking energy: -361.414 Base-Backbone interact. energy: -3.337 local terms energy: -431.601058 where: bonds (distance) C4'-P energy: -110.062 bonds (distance) P-C4' energy: -105.006 flat angles C4'-P-C4' energy: -95.870 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 134.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2129.990234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.990234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.270289 (E_RNA) where: Base-Base interactions energy: -1474.898 where: short stacking energy: -695.572 Base-Backbone interact. energy: -2.414 local terms energy: -725.958724 where: bonds (distance) C4'-P energy: -142.455 bonds (distance) P-C4' energy: -142.412 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -97.816 tors. eta vs tors. theta energy: -190.147 Dist. restrs. and SS energy: 73.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -2056.874355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.874355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.816702 (E_RNA) where: Base-Base interactions energy: -1452.023 where: short stacking energy: -651.413 Base-Backbone interact. energy: -0.004 local terms energy: -685.788885 where: bonds (distance) C4'-P energy: -133.904 bonds (distance) P-C4' energy: -138.329 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -85.977 tors. eta vs tors. theta energy: -183.253 Dist. restrs. and SS energy: 80.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -1923.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.223511 (E_RNA) where: Base-Base interactions energy: -1354.200 where: short stacking energy: -619.211 Base-Backbone interact. energy: 0.454 local terms energy: -659.477477 where: bonds (distance) C4'-P energy: -124.805 bonds (distance) P-C4' energy: -135.543 flat angles C4'-P-C4' energy: -142.540 flat angles P-C4'-P energy: -103.355 tors. eta vs tors. theta energy: -153.233 Dist. restrs. and SS energy: 90.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -1766.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.916334 (E_RNA) where: Base-Base interactions energy: -1244.517 where: short stacking energy: -554.156 Base-Backbone interact. energy: 0.100 local terms energy: -616.499966 where: bonds (distance) C4'-P energy: -133.624 bonds (distance) P-C4' energy: -119.831 flat angles C4'-P-C4' energy: -134.607 flat angles P-C4'-P energy: -64.409 tors. eta vs tors. theta energy: -164.029 Dist. restrs. and SS energy: 94.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -1691.974040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.974040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.004884 (E_RNA) where: Base-Base interactions energy: -1175.239 where: short stacking energy: -527.883 Base-Backbone interact. energy: 0.199 local terms energy: -613.965476 where: bonds (distance) C4'-P energy: -114.114 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -145.648 flat angles P-C4'-P energy: -79.328 tors. eta vs tors. theta energy: -146.911 Dist. restrs. and SS energy: 97.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -1496.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.755251 (E_RNA) where: Base-Base interactions energy: -1056.512 where: short stacking energy: -498.438 Base-Backbone interact. energy: 1.414 local terms energy: -532.656897 where: bonds (distance) C4'-P energy: -120.551 bonds (distance) P-C4' energy: -119.797 flat angles C4'-P-C4' energy: -97.158 flat angles P-C4'-P energy: -74.688 tors. eta vs tors. theta energy: -120.462 Dist. restrs. and SS energy: 91.715 (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: 8 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -1321.895955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.895955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.625346 (E_RNA) where: Base-Base interactions energy: -888.015 where: short stacking energy: -430.094 Base-Backbone interact. energy: -2.145 local terms energy: -542.465542 where: bonds (distance) C4'-P energy: -109.437 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -123.813 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -110.155 Dist. restrs. and SS energy: 110.729 (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: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1112.303649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.303649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.931199 (E_RNA) where: Base-Base interactions energy: -756.827 where: short stacking energy: -320.779 Base-Backbone interact. energy: 4.629 local terms energy: -479.733367 where: bonds (distance) C4'-P energy: -101.542 bonds (distance) P-C4' energy: -117.389 flat angles C4'-P-C4' energy: -118.005 flat angles P-C4'-P energy: -73.714 tors. eta vs tors. theta energy: -69.084 Dist. restrs. and SS energy: 119.628 (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: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2140.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.627945 (E_RNA) where: Base-Base interactions energy: -1468.408 where: short stacking energy: -658.021 Base-Backbone interact. energy: 1.109 local terms energy: -745.329150 where: bonds (distance) C4'-P energy: -151.256 bonds (distance) P-C4' energy: -141.160 flat angles C4'-P-C4' energy: -161.292 flat angles P-C4'-P energy: -97.699 tors. eta vs tors. theta energy: -193.922 Dist. restrs. and SS energy: 72.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -2045.671745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.671745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.849325 (E_RNA) where: Base-Base interactions energy: -1422.838 where: short stacking energy: -637.818 Base-Backbone interact. energy: -3.309 local terms energy: -704.702487 where: bonds (distance) C4'-P energy: -148.155 bonds (distance) P-C4' energy: -140.074 flat angles C4'-P-C4' energy: -145.342 flat angles P-C4'-P energy: -91.102 tors. eta vs tors. theta energy: -180.029 Dist. restrs. and SS energy: 85.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -1948.124519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.124519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.742030 (E_RNA) where: Base-Base interactions energy: -1363.252 where: short stacking energy: -601.710 Base-Backbone interact. energy: -3.302 local terms energy: -673.188223 where: bonds (distance) C4'-P energy: -117.306 bonds (distance) P-C4' energy: -145.156 flat angles C4'-P-C4' energy: -156.582 flat angles P-C4'-P energy: -94.780 tors. eta vs tors. theta energy: -159.364 Dist. restrs. and SS energy: 91.618 (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: 4 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -1739.950571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.950571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.403977 (E_RNA) where: Base-Base interactions energy: -1196.715 where: short stacking energy: -556.217 Base-Backbone interact. energy: -2.262 local terms energy: -629.426841 where: bonds (distance) C4'-P energy: -125.609 bonds (distance) P-C4' energy: -142.626 flat angles C4'-P-C4' energy: -130.761 flat angles P-C4'-P energy: -67.321 tors. eta vs tors. theta energy: -163.110 Dist. restrs. and SS energy: 88.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -1681.189832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.189832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.980732 (E_RNA) where: Base-Base interactions energy: -1162.173 where: short stacking energy: -553.829 Base-Backbone interact. energy: -1.755 local terms energy: -612.052583 where: bonds (distance) C4'-P energy: -127.882 bonds (distance) P-C4' energy: -125.001 flat angles C4'-P-C4' energy: -127.107 flat angles P-C4'-P energy: -82.538 tors. eta vs tors. theta energy: -149.525 Dist. restrs. and SS energy: 94.791 (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: 2 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -1468.496045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.496045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.679345 (E_RNA) where: Base-Base interactions energy: -1013.098 where: short stacking energy: -454.556 Base-Backbone interact. energy: -1.624 local terms energy: -546.957719 where: bonds (distance) C4'-P energy: -116.749 bonds (distance) P-C4' energy: -112.405 flat angles C4'-P-C4' energy: -118.990 flat angles P-C4'-P energy: -82.776 tors. eta vs tors. theta energy: -116.038 Dist. restrs. and SS energy: 93.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -1376.470594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.470594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.227653 (E_RNA) where: Base-Base interactions energy: -966.521 where: short stacking energy: -457.607 Base-Backbone interact. energy: -2.646 local terms energy: -507.060390 where: bonds (distance) C4'-P energy: -107.903 bonds (distance) P-C4' energy: -117.525 flat angles C4'-P-C4' energy: -106.476 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -118.182 Dist. restrs. and SS energy: 99.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1099.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.067761 (E_RNA) where: Base-Base interactions energy: -780.941 where: short stacking energy: -352.434 Base-Backbone interact. energy: 9.338 local terms energy: -441.464523 where: bonds (distance) C4'-P energy: -101.771 bonds (distance) P-C4' energy: -103.741 flat angles C4'-P-C4' energy: -109.888 flat angles P-C4'-P energy: -65.921 tors. eta vs tors. theta energy: -60.144 Dist. restrs. and SS energy: 113.514 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2091.456788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.456788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.865847 (E_RNA) where: Base-Base interactions energy: -1451.989 where: short stacking energy: -671.572 Base-Backbone interact. energy: -2.627 local terms energy: -716.250185 where: bonds (distance) C4'-P energy: -140.672 bonds (distance) P-C4' energy: -147.045 flat angles C4'-P-C4' energy: -153.295 flat angles P-C4'-P energy: -90.484 tors. eta vs tors. theta energy: -184.754 Dist. restrs. and SS energy: 79.409 (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: 1 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -2051.046997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.046997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.178611 (E_RNA) where: Base-Base interactions energy: -1428.949 where: short stacking energy: -628.753 Base-Backbone interact. energy: -2.940 local terms energy: -709.289639 where: bonds (distance) C4'-P energy: -152.218 bonds (distance) P-C4' energy: -131.304 flat angles C4'-P-C4' energy: -148.801 flat angles P-C4'-P energy: -95.598 tors. eta vs tors. theta energy: -181.369 Dist. restrs. and SS energy: 90.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -1922.310335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.310335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.413095 (E_RNA) where: Base-Base interactions energy: -1376.313 where: short stacking energy: -618.121 Base-Backbone interact. energy: -2.695 local terms energy: -631.404604 where: bonds (distance) C4'-P energy: -130.052 bonds (distance) P-C4' energy: -112.567 flat angles C4'-P-C4' energy: -142.829 flat angles P-C4'-P energy: -89.093 tors. eta vs tors. theta energy: -156.863 Dist. restrs. and SS energy: 88.103 (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: 5 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -1792.925611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.925611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.992969 (E_RNA) where: Base-Base interactions energy: -1251.795 where: short stacking energy: -560.406 Base-Backbone interact. energy: 3.275 local terms energy: -626.473081 where: bonds (distance) C4'-P energy: -126.162 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -119.148 flat angles P-C4'-P energy: -96.638 tors. eta vs tors. theta energy: -146.980 Dist. restrs. and SS energy: 82.067 (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: 4 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -1642.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.942174 (E_RNA) where: Base-Base interactions energy: -1138.623 where: short stacking energy: -533.134 Base-Backbone interact. energy: -5.482 local terms energy: -583.837231 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -130.710 flat angles C4'-P-C4' energy: -102.471 flat angles P-C4'-P energy: -86.627 tors. eta vs tors. theta energy: -144.537 Dist. restrs. and SS energy: 84.995 (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: 2 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -1480.832322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.832322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.639688 (E_RNA) where: Base-Base interactions energy: -998.326 where: short stacking energy: -456.792 Base-Backbone interact. energy: -0.869 local terms energy: -584.444903 where: bonds (distance) C4'-P energy: -116.210 bonds (distance) P-C4' energy: -117.651 flat angles C4'-P-C4' energy: -138.082 flat angles P-C4'-P energy: -94.282 tors. eta vs tors. theta energy: -118.220 Dist. restrs. and SS energy: 102.807 (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: 8 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -1312.754735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.754735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.356489 (E_RNA) where: Base-Base interactions energy: -921.377 where: short stacking energy: -421.943 Base-Backbone interact. energy: -0.966 local terms energy: -487.013589 where: bonds (distance) C4'-P energy: -113.497 bonds (distance) P-C4' energy: -110.838 flat angles C4'-P-C4' energy: -101.687 flat angles P-C4'-P energy: -43.931 tors. eta vs tors. theta energy: -117.061 Dist. restrs. and SS energy: 96.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1034.638743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.638743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.654584 (E_RNA) where: Base-Base interactions energy: -713.089 where: short stacking energy: -312.682 Base-Backbone interact. energy: 7.324 local terms energy: -437.890063 where: bonds (distance) C4'-P energy: -108.718 bonds (distance) P-C4' energy: -106.766 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -48.306 tors. eta vs tors. theta energy: -68.384 Dist. restrs. and SS energy: 109.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2115.725163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.725163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.599286 (E_RNA) where: Base-Base interactions energy: -1462.771 where: short stacking energy: -650.153 Base-Backbone interact. energy: -0.865 local terms energy: -720.963401 where: bonds (distance) C4'-P energy: -137.882 bonds (distance) P-C4' energy: -148.579 flat angles C4'-P-C4' energy: -146.642 flat angles P-C4'-P energy: -99.644 tors. eta vs tors. theta energy: -188.217 Dist. restrs. and SS energy: 68.874 (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: 1 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -2045.673360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.673360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.411675 (E_RNA) where: Base-Base interactions energy: -1462.781 where: short stacking energy: -630.539 Base-Backbone interact. energy: -2.777 local terms energy: -662.853225 where: bonds (distance) C4'-P energy: -132.557 bonds (distance) P-C4' energy: -131.240 flat angles C4'-P-C4' energy: -137.189 flat angles P-C4'-P energy: -84.848 tors. eta vs tors. theta energy: -177.019 Dist. restrs. and SS energy: 82.738 (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: 6 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -1906.633149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.633149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.400287 (E_RNA) where: Base-Base interactions energy: -1363.930 where: short stacking energy: -613.512 Base-Backbone interact. energy: -1.375 local terms energy: -632.095514 where: bonds (distance) C4'-P energy: -131.185 bonds (distance) P-C4' energy: -114.354 flat angles C4'-P-C4' energy: -127.198 flat angles P-C4'-P energy: -91.449 tors. eta vs tors. theta energy: -167.909 Dist. restrs. and SS energy: 90.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -1761.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.726679 (E_RNA) where: Base-Base interactions energy: -1215.906 where: short stacking energy: -569.714 Base-Backbone interact. energy: 0.018 local terms energy: -656.838775 where: bonds (distance) C4'-P energy: -114.292 bonds (distance) P-C4' energy: -145.979 flat angles C4'-P-C4' energy: -141.027 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -161.617 Dist. restrs. and SS energy: 111.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -1644.862789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.862789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.533687 (E_RNA) where: Base-Base interactions energy: -1126.503 where: short stacking energy: -540.344 Base-Backbone interact. energy: -2.403 local terms energy: -607.627175 where: bonds (distance) C4'-P energy: -122.081 bonds (distance) P-C4' energy: -142.882 flat angles C4'-P-C4' energy: -121.447 flat angles P-C4'-P energy: -79.621 tors. eta vs tors. theta energy: -141.596 Dist. restrs. and SS energy: 91.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -1450.969878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.969878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.330866 (E_RNA) where: Base-Base interactions energy: -990.349 where: short stacking energy: -481.725 Base-Backbone interact. energy: 0.489 local terms energy: -571.470307 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -125.356 flat angles C4'-P-C4' energy: -117.050 flat angles P-C4'-P energy: -87.958 tors. eta vs tors. theta energy: -112.567 Dist. restrs. and SS energy: 110.361 (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: 8 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -1332.917912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.917912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.388501 (E_RNA) where: Base-Base interactions energy: -915.420 where: short stacking energy: -394.327 Base-Backbone interact. energy: -2.967 local terms energy: -506.001262 where: bonds (distance) C4'-P energy: -116.368 bonds (distance) P-C4' energy: -119.760 flat angles C4'-P-C4' energy: -106.898 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -116.191 Dist. restrs. and SS energy: 91.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1038.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.057358 (E_RNA) where: Base-Base interactions energy: -696.080 where: short stacking energy: -314.783 Base-Backbone interact. energy: -2.239 local terms energy: -456.738990 where: bonds (distance) C4'-P energy: -117.228 bonds (distance) P-C4' energy: -109.042 flat angles C4'-P-C4' energy: -77.506 flat angles P-C4'-P energy: -87.785 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 116.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2102.013243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.013243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.117848 (E_RNA) where: Base-Base interactions energy: -1463.619 where: short stacking energy: -646.789 Base-Backbone interact. energy: 1.027 local terms energy: -717.526227 where: bonds (distance) C4'-P energy: -147.262 bonds (distance) P-C4' energy: -134.908 flat angles C4'-P-C4' energy: -156.340 flat angles P-C4'-P energy: -90.535 tors. eta vs tors. theta energy: -188.482 Dist. restrs. and SS energy: 78.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -2060.856920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.856920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.762879 (E_RNA) where: Base-Base interactions energy: -1438.738 where: short stacking energy: -658.627 Base-Backbone interact. energy: 2.801 local terms energy: -716.825944 where: bonds (distance) C4'-P energy: -140.233 bonds (distance) P-C4' energy: -159.556 flat angles C4'-P-C4' energy: -144.816 flat angles P-C4'-P energy: -96.205 tors. eta vs tors. theta energy: -176.016 Dist. restrs. and SS energy: 91.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -1887.495457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.495457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.037243 (E_RNA) where: Base-Base interactions energy: -1360.810 where: short stacking energy: -592.791 Base-Backbone interact. energy: 3.132 local terms energy: -618.359479 where: bonds (distance) C4'-P energy: -116.091 bonds (distance) P-C4' energy: -125.954 flat angles C4'-P-C4' energy: -141.964 flat angles P-C4'-P energy: -73.086 tors. eta vs tors. theta energy: -161.264 Dist. restrs. and SS energy: 88.542 (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: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -1716.516225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.516225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.458047 (E_RNA) where: Base-Base interactions energy: -1191.776 where: short stacking energy: -549.499 Base-Backbone interact. energy: -1.478 local terms energy: -612.203152 where: bonds (distance) C4'-P energy: -117.482 bonds (distance) P-C4' energy: -109.135 flat angles C4'-P-C4' energy: -133.710 flat angles P-C4'-P energy: -90.150 tors. eta vs tors. theta energy: -161.726 Dist. restrs. and SS energy: 88.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -1747.915773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.915773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.074920 (E_RNA) where: Base-Base interactions energy: -1239.979 where: short stacking energy: -564.477 Base-Backbone interact. energy: -1.691 local terms energy: -592.405303 where: bonds (distance) C4'-P energy: -127.014 bonds (distance) P-C4' energy: -110.316 flat angles C4'-P-C4' energy: -128.825 flat angles P-C4'-P energy: -76.974 tors. eta vs tors. theta energy: -149.277 Dist. restrs. and SS energy: 86.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -1462.807191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.807191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.084249 (E_RNA) where: Base-Base interactions energy: -1018.806 where: short stacking energy: -459.129 Base-Backbone interact. energy: -2.055 local terms energy: -535.223357 where: bonds (distance) C4'-P energy: -134.910 bonds (distance) P-C4' energy: -104.763 flat angles C4'-P-C4' energy: -118.540 flat angles P-C4'-P energy: -61.683 tors. eta vs tors. theta energy: -115.327 Dist. restrs. and SS energy: 93.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -1342.912219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.912219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.782979 (E_RNA) where: Base-Base interactions energy: -964.453 where: short stacking energy: -432.146 Base-Backbone interact. energy: 2.365 local terms energy: -480.694254 where: bonds (distance) C4'-P energy: -102.895 bonds (distance) P-C4' energy: -106.316 flat angles C4'-P-C4' energy: -123.470 flat angles P-C4'-P energy: -48.493 tors. eta vs tors. theta energy: -99.521 Dist. restrs. and SS energy: 99.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1123.993391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.993391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.435830 (E_RNA) where: Base-Base interactions energy: -779.943 where: short stacking energy: -350.446 Base-Backbone interact. energy: -0.680 local terms energy: -462.813345 where: bonds (distance) C4'-P energy: -115.069 bonds (distance) P-C4' energy: -112.626 flat angles C4'-P-C4' energy: -105.872 flat angles P-C4'-P energy: -59.981 tors. eta vs tors. theta energy: -69.266 Dist. restrs. and SS energy: 119.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2187.812699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.812699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.192834 (E_RNA) where: Base-Base interactions energy: -1529.621 where: short stacking energy: -687.150 Base-Backbone interact. energy: 4.876 local terms energy: -735.448095 where: bonds (distance) C4'-P energy: -141.793 bonds (distance) P-C4' energy: -136.033 flat angles C4'-P-C4' energy: -157.980 flat angles P-C4'-P energy: -98.829 tors. eta vs tors. theta energy: -200.813 Dist. restrs. and SS energy: 72.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -2038.889856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.889856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.653295 (E_RNA) where: Base-Base interactions energy: -1407.522 where: short stacking energy: -663.383 Base-Backbone interact. energy: -1.967 local terms energy: -712.163719 where: bonds (distance) C4'-P energy: -119.799 bonds (distance) P-C4' energy: -139.244 flat angles C4'-P-C4' energy: -163.133 flat angles P-C4'-P energy: -98.348 tors. eta vs tors. theta energy: -191.639 Dist. restrs. and SS energy: 82.763 (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: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -1902.915664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.915664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.875418 (E_RNA) where: Base-Base interactions energy: -1339.076 where: short stacking energy: -596.349 Base-Backbone interact. energy: -3.362 local terms energy: -645.436556 where: bonds (distance) C4'-P energy: -129.169 bonds (distance) P-C4' energy: -136.329 flat angles C4'-P-C4' energy: -136.488 flat angles P-C4'-P energy: -76.369 tors. eta vs tors. theta energy: -167.082 Dist. restrs. and SS energy: 84.960 (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: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -1720.140487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.140487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.481870 (E_RNA) where: Base-Base interactions energy: -1185.461 where: short stacking energy: -546.172 Base-Backbone interact. energy: -2.402 local terms energy: -615.618602 where: bonds (distance) C4'-P energy: -116.358 bonds (distance) P-C4' energy: -125.530 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -79.941 tors. eta vs tors. theta energy: -162.103 Dist. restrs. and SS energy: 83.341 (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: 5 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -1749.678225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.678225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.116189 (E_RNA) where: Base-Base interactions energy: -1216.516 where: short stacking energy: -548.853 Base-Backbone interact. energy: -1.299 local terms energy: -631.301161 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -130.315 flat angles C4'-P-C4' energy: -139.732 flat angles P-C4'-P energy: -93.533 tors. eta vs tors. theta energy: -153.112 Dist. restrs. and SS energy: 99.438 (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: 2 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -1444.674110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.674110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.010306 (E_RNA) where: Base-Base interactions energy: -1001.814 where: short stacking energy: -475.940 Base-Backbone interact. energy: -0.418 local terms energy: -537.778353 where: bonds (distance) C4'-P energy: -103.528 bonds (distance) P-C4' energy: -91.823 flat angles C4'-P-C4' energy: -136.293 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -127.055 Dist. restrs. and SS energy: 95.336 (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: 8 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -1340.136179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1340.136179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.185407 (E_RNA) where: Base-Base interactions energy: -925.407 where: short stacking energy: -407.405 Base-Backbone interact. energy: -0.862 local terms energy: -522.916744 where: bonds (distance) C4'-P energy: -104.349 bonds (distance) P-C4' energy: -130.692 flat angles C4'-P-C4' energy: -96.710 flat angles P-C4'-P energy: -71.269 tors. eta vs tors. theta energy: -119.897 Dist. restrs. and SS energy: 109.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1213.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1213.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.408655 (E_RNA) where: Base-Base interactions energy: -819.386 where: short stacking energy: -380.506 Base-Backbone interact. energy: -1.738 local terms energy: -499.284744 where: bonds (distance) C4'-P energy: -84.112 bonds (distance) P-C4' energy: -120.092 flat angles C4'-P-C4' energy: -122.973 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -104.397 Dist. restrs. and SS energy: 107.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2145.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.426780 (E_RNA) where: Base-Base interactions energy: -1503.924 where: short stacking energy: -674.320 Base-Backbone interact. energy: -0.378 local terms energy: -715.124636 where: bonds (distance) C4'-P energy: -138.459 bonds (distance) P-C4' energy: -135.088 flat angles C4'-P-C4' energy: -151.648 flat angles P-C4'-P energy: -97.010 tors. eta vs tors. theta energy: -192.920 Dist. restrs. and SS energy: 73.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -2040.193627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.193627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.335778 (E_RNA) where: Base-Base interactions energy: -1428.406 where: short stacking energy: -651.989 Base-Backbone interact. energy: -2.875 local terms energy: -698.054771 where: bonds (distance) C4'-P energy: -140.487 bonds (distance) P-C4' energy: -134.001 flat angles C4'-P-C4' energy: -150.534 flat angles P-C4'-P energy: -92.503 tors. eta vs tors. theta energy: -180.530 Dist. restrs. and SS energy: 89.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -1919.056651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.056651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.286545 (E_RNA) where: Base-Base interactions energy: -1333.210 where: short stacking energy: -604.502 Base-Backbone interact. energy: -1.465 local terms energy: -670.611810 where: bonds (distance) C4'-P energy: -130.211 bonds (distance) P-C4' energy: -138.727 flat angles C4'-P-C4' energy: -145.526 flat angles P-C4'-P energy: -87.338 tors. eta vs tors. theta energy: -168.809 Dist. restrs. and SS energy: 86.230 (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: 5 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -1789.156118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.688063 (E_RNA) where: Base-Base interactions energy: -1234.291 where: short stacking energy: -562.473 Base-Backbone interact. energy: -1.641 local terms energy: -634.755921 where: bonds (distance) C4'-P energy: -117.522 bonds (distance) P-C4' energy: -126.498 flat angles C4'-P-C4' energy: -147.013 flat angles P-C4'-P energy: -82.286 tors. eta vs tors. theta energy: -161.437 Dist. restrs. and SS energy: 81.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -1677.583982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.583982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.011954 (E_RNA) where: Base-Base interactions energy: -1141.048 where: short stacking energy: -508.957 Base-Backbone interact. energy: -0.690 local terms energy: -617.273741 where: bonds (distance) C4'-P energy: -132.998 bonds (distance) P-C4' energy: -129.207 flat angles C4'-P-C4' energy: -107.097 flat angles P-C4'-P energy: -91.361 tors. eta vs tors. theta energy: -156.611 Dist. restrs. and SS energy: 81.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -1444.338692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.338692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.202400 (E_RNA) where: Base-Base interactions energy: -985.404 where: short stacking energy: -489.308 Base-Backbone interact. energy: -1.386 local terms energy: -542.411812 where: bonds (distance) C4'-P energy: -93.497 bonds (distance) P-C4' energy: -120.219 flat angles C4'-P-C4' energy: -116.430 flat angles P-C4'-P energy: -70.079 tors. eta vs tors. theta energy: -142.187 Dist. restrs. and SS energy: 84.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -1422.958672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.958672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.385388 (E_RNA) where: Base-Base interactions energy: -995.085 where: short stacking energy: -452.748 Base-Backbone interact. energy: -3.668 local terms energy: -525.632263 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -110.801 flat angles C4'-P-C4' energy: -127.388 flat angles P-C4'-P energy: -60.729 tors. eta vs tors. theta energy: -121.405 Dist. restrs. and SS energy: 101.427 (S_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: 211 Temperature: 1.350000 Total energy: -1228.435701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1228.435701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.535225 (E_RNA) where: Base-Base interactions energy: -841.020 where: short stacking energy: -391.034 Base-Backbone interact. energy: -1.373 local terms energy: -493.142098 where: bonds (distance) C4'-P energy: -101.870 bonds (distance) P-C4' energy: -116.829 flat angles C4'-P-C4' energy: -102.215 flat angles P-C4'-P energy: -74.899 tors. eta vs tors. theta energy: -97.328 Dist. restrs. and SS energy: 107.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2153.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.166836 (E_RNA) where: Base-Base interactions energy: -1483.839 where: short stacking energy: -674.580 Base-Backbone interact. energy: -1.860 local terms energy: -739.467584 where: bonds (distance) C4'-P energy: -140.211 bonds (distance) P-C4' energy: -154.747 flat angles C4'-P-C4' energy: -144.143 flat angles P-C4'-P energy: -104.096 tors. eta vs tors. theta energy: -196.270 Dist. restrs. and SS energy: 71.183 (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: 1 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -2010.316565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.316565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.739850 (E_RNA) where: Base-Base interactions energy: -1385.876 where: short stacking energy: -622.542 Base-Backbone interact. energy: -1.846 local terms energy: -721.018646 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -139.838 flat angles C4'-P-C4' energy: -166.559 flat angles P-C4'-P energy: -93.892 tors. eta vs tors. theta energy: -187.026 Dist. restrs. and SS energy: 98.423 (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: 212 Temperature: 1.028571 Total energy: -1931.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.950914 (E_RNA) where: Base-Base interactions energy: -1376.289 where: short stacking energy: -597.027 Base-Backbone interact. energy: -0.102 local terms energy: -638.559716 where: bonds (distance) C4'-P energy: -132.987 bonds (distance) P-C4' energy: -112.589 flat angles C4'-P-C4' energy: -144.344 flat angles P-C4'-P energy: -94.174 tors. eta vs tors. theta energy: -154.466 Dist. restrs. and SS energy: 83.807 (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: 5 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -1793.197231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.197231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.284365 (E_RNA) where: Base-Base interactions energy: -1265.403 where: short stacking energy: -554.845 Base-Backbone interact. energy: -3.133 local terms energy: -620.748486 where: bonds (distance) C4'-P energy: -118.493 bonds (distance) P-C4' energy: -131.396 flat angles C4'-P-C4' energy: -140.109 flat angles P-C4'-P energy: -77.091 tors. eta vs tors. theta energy: -153.659 Dist. restrs. and SS energy: 96.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -1663.560735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.560735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.315589 (E_RNA) where: Base-Base interactions energy: -1160.276 where: short stacking energy: -526.865 Base-Backbone interact. energy: 4.057 local terms energy: -597.096655 where: bonds (distance) C4'-P energy: -131.378 bonds (distance) P-C4' energy: -126.511 flat angles C4'-P-C4' energy: -127.057 flat angles P-C4'-P energy: -69.229 tors. eta vs tors. theta energy: -142.921 Dist. restrs. and SS energy: 89.755 (S_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: 212 Temperature: 1.221429 Total energy: -1455.598595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.598595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.279801 (E_RNA) where: Base-Base interactions energy: -990.643 where: short stacking energy: -482.674 Base-Backbone interact. energy: 2.753 local terms energy: -558.389486 where: bonds (distance) C4'-P energy: -108.742 bonds (distance) P-C4' energy: -113.848 flat angles C4'-P-C4' energy: -127.633 flat angles P-C4'-P energy: -68.755 tors. eta vs tors. theta energy: -139.411 Dist. restrs. and SS energy: 90.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -1455.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.395296 (E_RNA) where: Base-Base interactions energy: -1064.544 where: short stacking energy: -445.423 Base-Backbone interact. energy: 1.912 local terms energy: -497.763326 where: bonds (distance) C4'-P energy: -117.582 bonds (distance) P-C4' energy: -111.753 flat angles C4'-P-C4' energy: -98.505 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -109.719 Dist. restrs. and SS energy: 104.489 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1155.093623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.093623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.446001 (E_RNA) where: Base-Base interactions energy: -815.041 where: short stacking energy: -363.698 Base-Backbone interact. energy: -4.510 local terms energy: -453.895066 where: bonds (distance) C4'-P energy: -112.421 bonds (distance) P-C4' energy: -85.279 flat angles C4'-P-C4' energy: -112.540 flat angles P-C4'-P energy: -60.832 tors. eta vs tors. theta energy: -82.822 Dist. restrs. and SS energy: 118.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2125.386863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.386863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.774000 (E_RNA) where: Base-Base interactions energy: -1442.943 where: short stacking energy: -648.843 Base-Backbone interact. energy: 1.225 local terms energy: -752.055662 where: bonds (distance) C4'-P energy: -145.471 bonds (distance) P-C4' energy: -159.391 flat angles C4'-P-C4' energy: -150.923 flat angles P-C4'-P energy: -108.269 tors. eta vs tors. theta energy: -188.002 Dist. restrs. and SS energy: 68.387 (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: 1 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -2006.376629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.376629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.525130 (E_RNA) where: Base-Base interactions energy: -1422.781 where: short stacking energy: -612.666 Base-Backbone interact. energy: -3.181 local terms energy: -675.563616 where: bonds (distance) C4'-P energy: -125.572 bonds (distance) P-C4' energy: -147.831 flat angles C4'-P-C4' energy: -137.401 flat angles P-C4'-P energy: -84.628 tors. eta vs tors. theta energy: -180.130 Dist. restrs. and SS energy: 95.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -1879.560961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.560961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.649043 (E_RNA) where: Base-Base interactions energy: -1320.248 where: short stacking energy: -606.293 Base-Backbone interact. energy: -2.511 local terms energy: -644.890087 where: bonds (distance) C4'-P energy: -131.566 bonds (distance) P-C4' energy: -126.223 flat angles C4'-P-C4' energy: -130.682 flat angles P-C4'-P energy: -85.692 tors. eta vs tors. theta energy: -170.728 Dist. restrs. and SS energy: 88.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -1768.918219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.918219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.389437 (E_RNA) where: Base-Base interactions energy: -1256.310 where: short stacking energy: -596.928 Base-Backbone interact. energy: 2.392 local terms energy: -594.471918 where: bonds (distance) C4'-P energy: -133.473 bonds (distance) P-C4' energy: -116.402 flat angles C4'-P-C4' energy: -126.198 flat angles P-C4'-P energy: -48.916 tors. eta vs tors. theta energy: -169.482 Dist. restrs. and SS energy: 79.471 (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: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -1648.455788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.455788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.263508 (E_RNA) where: Base-Base interactions energy: -1117.600 where: short stacking energy: -488.115 Base-Backbone interact. energy: -2.719 local terms energy: -616.944305 where: bonds (distance) C4'-P energy: -117.485 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -148.611 flat angles P-C4'-P energy: -91.243 tors. eta vs tors. theta energy: -135.956 Dist. restrs. and SS energy: 88.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -1476.867724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.867724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.566793 (E_RNA) where: Base-Base interactions energy: -1028.562 where: short stacking energy: -453.418 Base-Backbone interact. energy: 2.294 local terms energy: -539.298746 where: bonds (distance) C4'-P energy: -113.197 bonds (distance) P-C4' energy: -100.803 flat angles C4'-P-C4' energy: -130.280 flat angles P-C4'-P energy: -79.048 tors. eta vs tors. theta energy: -115.970 Dist. restrs. and SS energy: 88.699 (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: 8 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -1377.562781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.562781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.426874 (E_RNA) where: Base-Base interactions energy: -942.850 where: short stacking energy: -396.775 Base-Backbone interact. energy: -0.379 local terms energy: -524.197787 where: bonds (distance) C4'-P energy: -115.454 bonds (distance) P-C4' energy: -107.630 flat angles C4'-P-C4' energy: -110.804 flat angles P-C4'-P energy: -74.609 tors. eta vs tors. theta energy: -115.700 Dist. restrs. and SS energy: 89.864 (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: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1149.964639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.964639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.091548 (E_RNA) where: Base-Base interactions energy: -793.012 where: short stacking energy: -359.924 Base-Backbone interact. energy: -2.063 local terms energy: -450.016678 where: bonds (distance) C4'-P energy: -120.621 bonds (distance) P-C4' energy: -105.340 flat angles C4'-P-C4' energy: -113.719 flat angles P-C4'-P energy: -54.689 tors. eta vs tors. theta energy: -55.648 Dist. restrs. and SS energy: 95.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2118.260809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.260809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.007415 (E_RNA) where: Base-Base interactions energy: -1461.441 where: short stacking energy: -653.313 Base-Backbone interact. energy: -2.784 local terms energy: -721.782016 where: bonds (distance) C4'-P energy: -130.294 bonds (distance) P-C4' energy: -140.744 flat angles C4'-P-C4' energy: -168.300 flat angles P-C4'-P energy: -95.747 tors. eta vs tors. theta energy: -186.697 Dist. restrs. and SS energy: 67.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -2043.106808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.106808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.840527 (E_RNA) where: Base-Base interactions energy: -1417.635 where: short stacking energy: -648.506 Base-Backbone interact. energy: -2.234 local terms energy: -707.971538 where: bonds (distance) C4'-P energy: -138.364 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -145.760 flat angles P-C4'-P energy: -99.971 tors. eta vs tors. theta energy: -184.168 Dist. restrs. and SS energy: 84.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -1911.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.317313 (E_RNA) where: Base-Base interactions energy: -1340.393 where: short stacking energy: -600.715 Base-Backbone interact. energy: -0.647 local terms energy: -651.276843 where: bonds (distance) C4'-P energy: -132.915 bonds (distance) P-C4' energy: -133.392 flat angles C4'-P-C4' energy: -134.675 flat angles P-C4'-P energy: -83.976 tors. eta vs tors. theta energy: -166.319 Dist. restrs. and SS energy: 80.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -1776.918094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.918094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.656163 (E_RNA) where: Base-Base interactions energy: -1248.878 where: short stacking energy: -567.497 Base-Backbone interact. energy: -2.654 local terms energy: -614.123441 where: bonds (distance) C4'-P energy: -142.453 bonds (distance) P-C4' energy: -108.943 flat angles C4'-P-C4' energy: -130.591 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -159.346 Dist. restrs. and SS energy: 88.738 (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: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -1635.761612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.761612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.493922 (E_RNA) where: Base-Base interactions energy: -1123.834 where: short stacking energy: -508.398 Base-Backbone interact. energy: -1.109 local terms energy: -599.550337 where: bonds (distance) C4'-P energy: -128.394 bonds (distance) P-C4' energy: -133.077 flat angles C4'-P-C4' energy: -124.003 flat angles P-C4'-P energy: -82.789 tors. eta vs tors. theta energy: -131.288 Dist. restrs. and SS energy: 88.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -1499.334649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.334649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.456439 (E_RNA) where: Base-Base interactions energy: -1036.792 where: short stacking energy: -439.491 Base-Backbone interact. energy: 1.311 local terms energy: -547.974621 where: bonds (distance) C4'-P energy: -112.749 bonds (distance) P-C4' energy: -122.797 flat angles C4'-P-C4' energy: -123.961 flat angles P-C4'-P energy: -62.178 tors. eta vs tors. theta energy: -126.289 Dist. restrs. and SS energy: 84.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.285714 Total energy: -1341.843786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.843786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.532364 (E_RNA) where: Base-Base interactions energy: -942.478 where: short stacking energy: -423.640 Base-Backbone interact. energy: -0.816 local terms energy: -509.238031 where: bonds (distance) C4'-P energy: -114.919 bonds (distance) P-C4' energy: -112.080 flat angles C4'-P-C4' energy: -118.524 flat angles P-C4'-P energy: -53.839 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 110.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1130.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.591770 (E_RNA) where: Base-Base interactions energy: -794.947 where: short stacking energy: -383.478 Base-Backbone interact. energy: -0.204 local terms energy: -437.440075 where: bonds (distance) C4'-P energy: -94.778 bonds (distance) P-C4' energy: -107.631 flat angles C4'-P-C4' energy: -113.715 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -84.520 Dist. restrs. and SS energy: 101.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2119.964714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.964714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.242590 (E_RNA) where: Base-Base interactions energy: -1477.692 where: short stacking energy: -660.428 Base-Backbone interact. energy: -0.700 local terms energy: -719.850658 where: bonds (distance) C4'-P energy: -131.494 bonds (distance) P-C4' energy: -155.357 flat angles C4'-P-C4' energy: -150.723 flat angles P-C4'-P energy: -101.624 tors. eta vs tors. theta energy: -180.653 Dist. restrs. and SS energy: 78.278 (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: 1 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -2066.568581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.568581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.671239 (E_RNA) where: Base-Base interactions energy: -1434.598 where: short stacking energy: -652.476 Base-Backbone interact. energy: -3.880 local terms energy: -712.193916 where: bonds (distance) C4'-P energy: -147.257 bonds (distance) P-C4' energy: -138.327 flat angles C4'-P-C4' energy: -151.472 flat angles P-C4'-P energy: -90.209 tors. eta vs tors. theta energy: -184.928 Dist. restrs. and SS energy: 84.103 (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: 6 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -1927.668748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.668748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.256576 (E_RNA) where: Base-Base interactions energy: -1350.357 where: short stacking energy: -595.341 Base-Backbone interact. energy: 0.534 local terms energy: -656.433738 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -113.772 flat angles C4'-P-C4' energy: -143.830 flat angles P-C4'-P energy: -90.374 tors. eta vs tors. theta energy: -169.519 Dist. restrs. and SS energy: 78.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -1781.753808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.753808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.823969 (E_RNA) where: Base-Base interactions energy: -1255.136 where: short stacking energy: -566.905 Base-Backbone interact. energy: -1.541 local terms energy: -616.146503 where: bonds (distance) C4'-P energy: -100.379 bonds (distance) P-C4' energy: -120.757 flat angles C4'-P-C4' energy: -132.925 flat angles P-C4'-P energy: -97.539 tors. eta vs tors. theta energy: -164.546 Dist. restrs. and SS energy: 91.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -1635.725993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.725993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.713054 (E_RNA) where: Base-Base interactions energy: -1156.955 where: short stacking energy: -517.299 Base-Backbone interact. energy: -1.781 local terms energy: -569.977611 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -128.387 flat angles C4'-P-C4' energy: -134.001 flat angles P-C4'-P energy: -71.868 tors. eta vs tors. theta energy: -141.367 Dist. restrs. and SS energy: 92.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -1513.578931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.578931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.010921 (E_RNA) where: Base-Base interactions energy: -1064.460 where: short stacking energy: -474.221 Base-Backbone interact. energy: -2.473 local terms energy: -545.077695 where: bonds (distance) C4'-P energy: -97.378 bonds (distance) P-C4' energy: -123.262 flat angles C4'-P-C4' energy: -133.441 flat angles P-C4'-P energy: -63.435 tors. eta vs tors. theta energy: -127.561 Dist. restrs. and SS energy: 98.432 (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: 8 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -1333.625144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.625144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.651939 (E_RNA) where: Base-Base interactions energy: -899.872 where: short stacking energy: -396.844 Base-Backbone interact. energy: -1.685 local terms energy: -532.094989 where: bonds (distance) C4'-P energy: -115.723 bonds (distance) P-C4' energy: -127.828 flat angles C4'-P-C4' energy: -112.644 flat angles P-C4'-P energy: -69.754 tors. eta vs tors. theta energy: -106.146 Dist. restrs. and SS energy: 100.027 (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: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1144.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.784315 (E_RNA) where: Base-Base interactions energy: -789.019 where: short stacking energy: -356.100 Base-Backbone interact. energy: -1.367 local terms energy: -462.398450 where: bonds (distance) C4'-P energy: -99.962 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -116.868 flat angles P-C4'-P energy: -70.694 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: 107.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2121.820218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.043564 (E_RNA) where: Base-Base interactions energy: -1497.306 where: short stacking energy: -677.054 Base-Backbone interact. energy: -1.843 local terms energy: -722.895114 where: bonds (distance) C4'-P energy: -136.754 bonds (distance) P-C4' energy: -139.280 flat angles C4'-P-C4' energy: -150.451 flat angles P-C4'-P energy: -105.908 tors. eta vs tors. theta energy: -190.501 Dist. restrs. and SS energy: 100.223 (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: 7 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -2076.773178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.773178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.720301 (E_RNA) where: Base-Base interactions energy: -1447.731 where: short stacking energy: -640.479 Base-Backbone interact. energy: -1.624 local terms energy: -706.365894 where: bonds (distance) C4'-P energy: -148.937 bonds (distance) P-C4' energy: -121.271 flat angles C4'-P-C4' energy: -146.636 flat angles P-C4'-P energy: -112.780 tors. eta vs tors. theta energy: -176.742 Dist. restrs. and SS energy: 78.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -1906.284172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.284172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.727730 (E_RNA) where: Base-Base interactions energy: -1346.638 where: short stacking energy: -606.219 Base-Backbone interact. energy: -1.473 local terms energy: -642.616842 where: bonds (distance) C4'-P energy: -112.964 bonds (distance) P-C4' energy: -117.617 flat angles C4'-P-C4' energy: -154.296 flat angles P-C4'-P energy: -91.178 tors. eta vs tors. theta energy: -166.562 Dist. restrs. and SS energy: 84.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -1776.115036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.115036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.738050 (E_RNA) where: Base-Base interactions energy: -1236.236 where: short stacking energy: -567.723 Base-Backbone interact. energy: -2.689 local terms energy: -627.813027 where: bonds (distance) C4'-P energy: -126.170 bonds (distance) P-C4' energy: -129.750 flat angles C4'-P-C4' energy: -129.852 flat angles P-C4'-P energy: -83.601 tors. eta vs tors. theta energy: -158.440 Dist. restrs. and SS energy: 90.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -1632.014768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.014768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.311361 (E_RNA) where: Base-Base interactions energy: -1154.772 where: short stacking energy: -507.989 Base-Backbone interact. energy: -1.468 local terms energy: -569.071249 where: bonds (distance) C4'-P energy: -121.169 bonds (distance) P-C4' energy: -134.279 flat angles C4'-P-C4' energy: -130.956 flat angles P-C4'-P energy: -60.041 tors. eta vs tors. theta energy: -122.625 Dist. restrs. and SS energy: 93.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -1529.786099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.786099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.605473 (E_RNA) where: Base-Base interactions energy: -1065.894 where: short stacking energy: -506.566 Base-Backbone interact. energy: 1.018 local terms energy: -553.729180 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -107.408 flat angles C4'-P-C4' energy: -108.301 flat angles P-C4'-P energy: -75.846 tors. eta vs tors. theta energy: -137.687 Dist. restrs. and SS energy: 88.819 (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: 8 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -1385.609181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.609181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.823704 (E_RNA) where: Base-Base interactions energy: -964.942 where: short stacking energy: -415.084 Base-Backbone interact. energy: 4.259 local terms energy: -538.140803 where: bonds (distance) C4'-P energy: -120.139 bonds (distance) P-C4' energy: -113.665 flat angles C4'-P-C4' energy: -129.117 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -106.649 Dist. restrs. and SS energy: 113.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1117.779630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.779630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.557245 (E_RNA) where: Base-Base interactions energy: -755.071 where: short stacking energy: -351.096 Base-Backbone interact. energy: -2.610 local terms energy: -453.875575 where: bonds (distance) C4'-P energy: -102.584 bonds (distance) P-C4' energy: -106.574 flat angles C4'-P-C4' energy: -113.620 flat angles P-C4'-P energy: -55.109 tors. eta vs tors. theta energy: -75.989 Dist. restrs. and SS energy: 93.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2109.075468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.075468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.961384 (E_RNA) where: Base-Base interactions energy: -1470.844 where: short stacking energy: -665.827 Base-Backbone interact. energy: -2.261 local terms energy: -716.856226 where: bonds (distance) C4'-P energy: -142.437 bonds (distance) P-C4' energy: -138.453 flat angles C4'-P-C4' energy: -143.868 flat angles P-C4'-P energy: -97.366 tors. eta vs tors. theta energy: -194.732 Dist. restrs. and SS energy: 80.886 (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: 217 Temperature: 0.964286 Total energy: -2033.300169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.300169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.216845 (E_RNA) where: Base-Base interactions energy: -1407.190 where: short stacking energy: -635.166 Base-Backbone interact. energy: -1.919 local terms energy: -700.107894 where: bonds (distance) C4'-P energy: -118.900 bonds (distance) P-C4' energy: -143.220 flat angles C4'-P-C4' energy: -153.406 flat angles P-C4'-P energy: -98.239 tors. eta vs tors. theta energy: -186.343 Dist. restrs. and SS energy: 75.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -1895.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.945978 (E_RNA) where: Base-Base interactions energy: -1341.888 where: short stacking energy: -607.552 Base-Backbone interact. energy: 2.192 local terms energy: -640.250184 where: bonds (distance) C4'-P energy: -132.874 bonds (distance) P-C4' energy: -127.747 flat angles C4'-P-C4' energy: -149.294 flat angles P-C4'-P energy: -73.205 tors. eta vs tors. theta energy: -157.129 Dist. restrs. and SS energy: 84.833 (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: 4 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -1683.401816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.401816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.361772 (E_RNA) where: Base-Base interactions energy: -1179.720 where: short stacking energy: -521.514 Base-Backbone interact. energy: -1.455 local terms energy: -587.187015 where: bonds (distance) C4'-P energy: -128.032 bonds (distance) P-C4' energy: -124.884 flat angles C4'-P-C4' energy: -128.717 flat angles P-C4'-P energy: -69.188 tors. eta vs tors. theta energy: -136.365 Dist. restrs. and SS energy: 84.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -1684.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.195464 (E_RNA) where: Base-Base interactions energy: -1175.842 where: short stacking energy: -521.400 Base-Backbone interact. energy: -0.065 local terms energy: -611.288287 where: bonds (distance) C4'-P energy: -113.114 bonds (distance) P-C4' energy: -126.867 flat angles C4'-P-C4' energy: -142.694 flat angles P-C4'-P energy: -82.886 tors. eta vs tors. theta energy: -145.728 Dist. restrs. and SS energy: 102.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -1455.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.621261 (E_RNA) where: Base-Base interactions energy: -1009.265 where: short stacking energy: -454.492 Base-Backbone interact. energy: -0.229 local terms energy: -545.126954 where: bonds (distance) C4'-P energy: -111.191 bonds (distance) P-C4' energy: -117.427 flat angles C4'-P-C4' energy: -120.497 flat angles P-C4'-P energy: -72.598 tors. eta vs tors. theta energy: -123.414 Dist. restrs. and SS energy: 99.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -1400.246607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.432713 (E_RNA) where: Base-Base interactions energy: -992.156 where: short stacking energy: -442.094 Base-Backbone interact. energy: -2.157 local terms energy: -503.119930 where: bonds (distance) C4'-P energy: -93.342 bonds (distance) P-C4' energy: -113.974 flat angles C4'-P-C4' energy: -124.991 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -105.301 Dist. restrs. and SS energy: 97.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1132.757098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.757098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.315626 (E_RNA) where: Base-Base interactions energy: -776.221 where: short stacking energy: -330.551 Base-Backbone interact. energy: -1.187 local terms energy: -462.907698 where: bonds (distance) C4'-P energy: -104.048 bonds (distance) P-C4' energy: -115.882 flat angles C4'-P-C4' energy: -96.102 flat angles P-C4'-P energy: -74.472 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 107.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -2116.152101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.152101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.966417 (E_RNA) where: Base-Base interactions energy: -1498.415 where: short stacking energy: -671.244 Base-Backbone interact. energy: -0.803 local terms energy: -698.748365 where: bonds (distance) C4'-P energy: -133.897 bonds (distance) P-C4' energy: -138.609 flat angles C4'-P-C4' energy: -139.534 flat angles P-C4'-P energy: -93.737 tors. eta vs tors. theta energy: -192.972 Dist. restrs. and SS energy: 81.814 (S_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: 218 Temperature: 0.964286 Total energy: -2060.655315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.655315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.117493 (E_RNA) where: Base-Base interactions energy: -1433.337 where: short stacking energy: -636.136 Base-Backbone interact. energy: 1.296 local terms energy: -702.076041 where: bonds (distance) C4'-P energy: -122.762 bonds (distance) P-C4' energy: -140.554 flat angles C4'-P-C4' energy: -164.200 flat angles P-C4'-P energy: -97.810 tors. eta vs tors. theta energy: -176.750 Dist. restrs. and SS energy: 73.462 (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: 6 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -1878.760075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.760075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.883151 (E_RNA) where: Base-Base interactions energy: -1295.343 where: short stacking energy: -563.259 Base-Backbone interact. energy: 0.144 local terms energy: -667.684847 where: bonds (distance) C4'-P energy: -124.002 bonds (distance) P-C4' energy: -136.822 flat angles C4'-P-C4' energy: -150.792 flat angles P-C4'-P energy: -92.244 tors. eta vs tors. theta energy: -163.825 Dist. restrs. and SS energy: 84.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -1707.419469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.419469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.242104 (E_RNA) where: Base-Base interactions energy: -1143.228 where: short stacking energy: -544.278 Base-Backbone interact. energy: -0.049 local terms energy: -667.965274 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -142.991 flat angles P-C4'-P energy: -100.937 tors. eta vs tors. theta energy: -150.445 Dist. restrs. and SS energy: 103.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -1702.372617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.372617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.229304 (E_RNA) where: Base-Base interactions energy: -1201.859 where: short stacking energy: -514.156 Base-Backbone interact. energy: -1.873 local terms energy: -586.496955 where: bonds (distance) C4'-P energy: -120.079 bonds (distance) P-C4' energy: -128.034 flat angles C4'-P-C4' energy: -129.640 flat angles P-C4'-P energy: -56.710 tors. eta vs tors. theta energy: -152.034 Dist. restrs. and SS energy: 87.857 (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: 2 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -1512.365471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.365471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.561342 (E_RNA) where: Base-Base interactions energy: -1025.321 where: short stacking energy: -455.076 Base-Backbone interact. energy: 1.347 local terms energy: -578.586966 where: bonds (distance) C4'-P energy: -119.429 bonds (distance) P-C4' energy: -124.988 flat angles C4'-P-C4' energy: -115.514 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -145.720 Dist. restrs. and SS energy: 90.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -1386.781930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.781930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.553973 (E_RNA) where: Base-Base interactions energy: -982.432 where: short stacking energy: -445.230 Base-Backbone interact. energy: 3.524 local terms energy: -518.646265 where: bonds (distance) C4'-P energy: -119.693 bonds (distance) P-C4' energy: -91.865 flat angles C4'-P-C4' energy: -116.395 flat angles P-C4'-P energy: -70.472 tors. eta vs tors. theta energy: -120.221 Dist. restrs. and SS energy: 110.772 (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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1209.143746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.143746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.852192 (E_RNA) where: Base-Base interactions energy: -825.467 where: short stacking energy: -369.576 Base-Backbone interact. energy: 0.023 local terms energy: -491.408180 where: bonds (distance) C4'-P energy: -118.667 bonds (distance) P-C4' energy: -115.007 flat angles C4'-P-C4' energy: -104.178 flat angles P-C4'-P energy: -67.955 tors. eta vs tors. theta energy: -85.601 Dist. restrs. and SS energy: 107.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2128.290353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.290353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.647699 (E_RNA) where: Base-Base interactions energy: -1474.238 where: short stacking energy: -660.417 Base-Backbone interact. energy: -4.271 local terms energy: -727.138441 where: bonds (distance) C4'-P energy: -142.380 bonds (distance) P-C4' energy: -141.140 flat angles C4'-P-C4' energy: -148.840 flat angles P-C4'-P energy: -101.703 tors. eta vs tors. theta energy: -193.076 Dist. restrs. and SS energy: 77.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -2054.605410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.605410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.076718 (E_RNA) where: Base-Base interactions energy: -1437.791 where: short stacking energy: -662.744 Base-Backbone interact. energy: -4.114 local terms energy: -694.171730 where: bonds (distance) C4'-P energy: -144.986 bonds (distance) P-C4' energy: -126.335 flat angles C4'-P-C4' energy: -146.785 flat angles P-C4'-P energy: -87.852 tors. eta vs tors. theta energy: -188.215 Dist. restrs. and SS energy: 81.471 (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: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -1876.595176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.595176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.083200 (E_RNA) where: Base-Base interactions energy: -1289.227 where: short stacking energy: -585.687 Base-Backbone interact. energy: -2.889 local terms energy: -668.966963 where: bonds (distance) C4'-P energy: -138.175 bonds (distance) P-C4' energy: -124.556 flat angles C4'-P-C4' energy: -152.284 flat angles P-C4'-P energy: -88.916 tors. eta vs tors. theta energy: -165.036 Dist. restrs. and SS energy: 84.488 (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: 4 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -1773.548370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.548370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.705263 (E_RNA) where: Base-Base interactions energy: -1215.463 where: short stacking energy: -564.350 Base-Backbone interact. energy: 0.588 local terms energy: -643.829840 where: bonds (distance) C4'-P energy: -130.363 bonds (distance) P-C4' energy: -130.400 flat angles C4'-P-C4' energy: -134.332 flat angles P-C4'-P energy: -92.929 tors. eta vs tors. theta energy: -155.806 Dist. restrs. and SS energy: 85.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -1675.684569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.684569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.996416 (E_RNA) where: Base-Base interactions energy: -1177.587 where: short stacking energy: -510.734 Base-Backbone interact. energy: -2.056 local terms energy: -585.353546 where: bonds (distance) C4'-P energy: -111.579 bonds (distance) P-C4' energy: -123.810 flat angles C4'-P-C4' energy: -135.946 flat angles P-C4'-P energy: -81.642 tors. eta vs tors. theta energy: -132.377 Dist. restrs. and SS energy: 89.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -1557.303694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.303694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.246063 (E_RNA) where: Base-Base interactions energy: -1059.902 where: short stacking energy: -471.531 Base-Backbone interact. energy: -2.570 local terms energy: -581.775019 where: bonds (distance) C4'-P energy: -105.806 bonds (distance) P-C4' energy: -127.722 flat angles C4'-P-C4' energy: -139.612 flat angles P-C4'-P energy: -81.899 tors. eta vs tors. theta energy: -126.737 Dist. restrs. and SS energy: 86.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -1333.377246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.377246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1443.107683 (E_RNA) where: Base-Base interactions energy: -962.935 where: short stacking energy: -425.188 Base-Backbone interact. energy: -3.060 local terms energy: -477.112775 where: bonds (distance) C4'-P energy: -108.015 bonds (distance) P-C4' energy: -99.235 flat angles C4'-P-C4' energy: -108.233 flat angles P-C4'-P energy: -50.350 tors. eta vs tors. theta energy: -111.280 Dist. restrs. and SS energy: 109.730 (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: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1104.548968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.548968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.499684 (E_RNA) where: Base-Base interactions energy: -772.937 where: short stacking energy: -349.231 Base-Backbone interact. energy: 3.676 local terms energy: -444.238942 where: bonds (distance) C4'-P energy: -84.486 bonds (distance) P-C4' energy: -135.315 flat angles C4'-P-C4' energy: -106.383 flat angles P-C4'-P energy: -59.643 tors. eta vs tors. theta energy: -58.412 Dist. restrs. and SS energy: 108.951 (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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2096.483027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.483027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.278243 (E_RNA) where: Base-Base interactions energy: -1445.084 where: short stacking energy: -654.703 Base-Backbone interact. energy: -3.199 local terms energy: -726.995338 where: bonds (distance) C4'-P energy: -144.125 bonds (distance) P-C4' energy: -151.287 flat angles C4'-P-C4' energy: -147.167 flat angles P-C4'-P energy: -99.368 tors. eta vs tors. theta energy: -185.048 Dist. restrs. and SS energy: 78.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -2093.654499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.654499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.777660 (E_RNA) where: Base-Base interactions energy: -1449.123 where: short stacking energy: -650.339 Base-Backbone interact. energy: 1.082 local terms energy: -718.737182 where: bonds (distance) C4'-P energy: -137.919 bonds (distance) P-C4' energy: -138.874 flat angles C4'-P-C4' energy: -152.903 flat angles P-C4'-P energy: -100.982 tors. eta vs tors. theta energy: -188.059 Dist. restrs. and SS energy: 73.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -1898.554608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.554608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.372092 (E_RNA) where: Base-Base interactions energy: -1326.613 where: short stacking energy: -589.932 Base-Backbone interact. energy: -1.614 local terms energy: -654.144719 where: bonds (distance) C4'-P energy: -119.753 bonds (distance) P-C4' energy: -131.166 flat angles C4'-P-C4' energy: -136.019 flat angles P-C4'-P energy: -100.498 tors. eta vs tors. theta energy: -166.708 Dist. restrs. and SS energy: 83.817 (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: 4 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -1713.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.790295 (E_RNA) where: Base-Base interactions energy: -1183.883 where: short stacking energy: -539.685 Base-Backbone interact. energy: -3.729 local terms energy: -611.178291 where: bonds (distance) C4'-P energy: -129.578 bonds (distance) P-C4' energy: -121.863 flat angles C4'-P-C4' energy: -145.767 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -142.374 Dist. restrs. and SS energy: 84.914 (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: 5 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -1701.145910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.145910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.838911 (E_RNA) where: Base-Base interactions energy: -1213.363 where: short stacking energy: -550.602 Base-Backbone interact. energy: 9.948 local terms energy: -590.423665 where: bonds (distance) C4'-P energy: -101.821 bonds (distance) P-C4' energy: -134.427 flat angles C4'-P-C4' energy: -133.042 flat angles P-C4'-P energy: -73.248 tors. eta vs tors. theta energy: -147.886 Dist. restrs. and SS energy: 92.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -1510.920238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.920238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.717870 (E_RNA) where: Base-Base interactions energy: -1047.135 where: short stacking energy: -444.888 Base-Backbone interact. energy: 0.981 local terms energy: -554.563089 where: bonds (distance) C4'-P energy: -92.480 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -103.338 flat angles P-C4'-P energy: -84.882 tors. eta vs tors. theta energy: -130.204 Dist. restrs. and SS energy: 89.798 (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: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -1339.346539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.346539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.769532 (E_RNA) where: Base-Base interactions energy: -923.005 where: short stacking energy: -415.436 Base-Backbone interact. energy: -1.183 local terms energy: -526.581192 where: bonds (distance) C4'-P energy: -115.697 bonds (distance) P-C4' energy: -124.900 flat angles C4'-P-C4' energy: -121.400 flat angles P-C4'-P energy: -61.112 tors. eta vs tors. theta energy: -103.473 Dist. restrs. and SS energy: 111.423 (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: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1127.751224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.751224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.695107 (E_RNA) where: Base-Base interactions energy: -776.273 where: short stacking energy: -345.885 Base-Backbone interact. energy: -4.770 local terms energy: -463.651689 where: bonds (distance) C4'-P energy: -97.311 bonds (distance) P-C4' energy: -121.068 flat angles C4'-P-C4' energy: -106.133 flat angles P-C4'-P energy: -66.483 tors. eta vs tors. theta energy: -72.657 Dist. restrs. and SS energy: 116.944 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2088.413279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.413279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.688494 (E_RNA) where: Base-Base interactions energy: -1487.481 where: short stacking energy: -675.355 Base-Backbone interact. energy: -6.748 local terms energy: -673.459138 where: bonds (distance) C4'-P energy: -119.739 bonds (distance) P-C4' energy: -135.498 flat angles C4'-P-C4' energy: -138.112 flat angles P-C4'-P energy: -91.227 tors. eta vs tors. theta energy: -188.884 Dist. restrs. and SS energy: 79.275 (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: 7 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -2094.110732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.110732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.151904 (E_RNA) where: Base-Base interactions energy: -1434.385 where: short stacking energy: -645.877 Base-Backbone interact. energy: -4.540 local terms energy: -730.226317 where: bonds (distance) C4'-P energy: -138.561 bonds (distance) P-C4' energy: -146.413 flat angles C4'-P-C4' energy: -153.270 flat angles P-C4'-P energy: -96.825 tors. eta vs tors. theta energy: -195.158 Dist. restrs. and SS energy: 75.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -1870.367796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.367796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.804936 (E_RNA) where: Base-Base interactions energy: -1276.312 where: short stacking energy: -577.356 Base-Backbone interact. energy: -1.811 local terms energy: -667.681885 where: bonds (distance) C4'-P energy: -129.421 bonds (distance) P-C4' energy: -144.677 flat angles C4'-P-C4' energy: -140.593 flat angles P-C4'-P energy: -100.796 tors. eta vs tors. theta energy: -152.194 Dist. restrs. and SS energy: 75.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -1734.186078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.186078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.260990 (E_RNA) where: Base-Base interactions energy: -1212.396 where: short stacking energy: -565.820 Base-Backbone interact. energy: -2.444 local terms energy: -616.420271 where: bonds (distance) C4'-P energy: -108.996 bonds (distance) P-C4' energy: -127.799 flat angles C4'-P-C4' energy: -143.397 flat angles P-C4'-P energy: -80.892 tors. eta vs tors. theta energy: -155.336 Dist. restrs. and SS energy: 97.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -1690.490734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.490734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.453018 (E_RNA) where: Base-Base interactions energy: -1181.792 where: short stacking energy: -535.441 Base-Backbone interact. energy: -1.944 local terms energy: -602.717572 where: bonds (distance) C4'-P energy: -135.063 bonds (distance) P-C4' energy: -114.897 flat angles C4'-P-C4' energy: -128.296 flat angles P-C4'-P energy: -85.637 tors. eta vs tors. theta energy: -138.825 Dist. restrs. and SS energy: 95.962 (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: 2 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -1499.275671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.275671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.031752 (E_RNA) where: Base-Base interactions energy: -1051.268 where: short stacking energy: -480.555 Base-Backbone interact. energy: 0.980 local terms energy: -542.742990 where: bonds (distance) C4'-P energy: -95.529 bonds (distance) P-C4' energy: -103.337 flat angles C4'-P-C4' energy: -134.691 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -124.755 Dist. restrs. and SS energy: 93.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -1408.703055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.703055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.841717 (E_RNA) where: Base-Base interactions energy: -997.653 where: short stacking energy: -446.928 Base-Backbone interact. energy: -0.183 local terms energy: -505.005609 where: bonds (distance) C4'-P energy: -113.298 bonds (distance) P-C4' energy: -109.574 flat angles C4'-P-C4' energy: -104.587 flat angles P-C4'-P energy: -67.671 tors. eta vs tors. theta energy: -109.876 Dist. restrs. and SS energy: 94.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1153.627178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.627178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.513016 (E_RNA) where: Base-Base interactions energy: -776.577 where: short stacking energy: -358.601 Base-Backbone interact. energy: -2.062 local terms energy: -486.873936 where: bonds (distance) C4'-P energy: -103.498 bonds (distance) P-C4' energy: -135.077 flat angles C4'-P-C4' energy: -101.039 flat angles P-C4'-P energy: -57.227 tors. eta vs tors. theta energy: -90.033 Dist. restrs. and SS energy: 111.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2148.788446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.788446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.252840 (E_RNA) where: Base-Base interactions energy: -1482.052 where: short stacking energy: -680.965 Base-Backbone interact. energy: -3.163 local terms energy: -736.038001 where: bonds (distance) C4'-P energy: -147.516 bonds (distance) P-C4' energy: -146.219 flat angles C4'-P-C4' energy: -154.468 flat angles P-C4'-P energy: -93.738 tors. eta vs tors. theta energy: -194.097 Dist. restrs. and SS energy: 72.464 (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: 1 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -2033.335795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.335795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.010823 (E_RNA) where: Base-Base interactions energy: -1431.149 where: short stacking energy: -628.993 Base-Backbone interact. energy: -0.347 local terms energy: -693.515028 where: bonds (distance) C4'-P energy: -150.442 bonds (distance) P-C4' energy: -147.285 flat angles C4'-P-C4' energy: -135.600 flat angles P-C4'-P energy: -80.538 tors. eta vs tors. theta energy: -179.650 Dist. restrs. and SS energy: 91.675 (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: 222 Temperature: 1.028571 Total energy: -1867.906792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.906792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.259315 (E_RNA) where: Base-Base interactions energy: -1301.629 where: short stacking energy: -573.631 Base-Backbone interact. energy: 1.928 local terms energy: -649.558368 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -137.038 flat angles C4'-P-C4' energy: -141.308 flat angles P-C4'-P energy: -84.962 tors. eta vs tors. theta energy: -155.642 Dist. restrs. and SS energy: 81.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -1731.689595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.689595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.907248 (E_RNA) where: Base-Base interactions energy: -1217.228 where: short stacking energy: -566.258 Base-Backbone interact. energy: -1.509 local terms energy: -606.170244 where: bonds (distance) C4'-P energy: -113.818 bonds (distance) P-C4' energy: -122.266 flat angles C4'-P-C4' energy: -138.313 flat angles P-C4'-P energy: -78.876 tors. eta vs tors. theta energy: -152.897 Dist. restrs. and SS energy: 93.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -1680.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.536757 (E_RNA) where: Base-Base interactions energy: -1204.978 where: short stacking energy: -566.342 Base-Backbone interact. energy: -2.180 local terms energy: -556.378734 where: bonds (distance) C4'-P energy: -99.178 bonds (distance) P-C4' energy: -119.306 flat angles C4'-P-C4' energy: -123.941 flat angles P-C4'-P energy: -70.719 tors. eta vs tors. theta energy: -143.235 Dist. restrs. and SS energy: 83.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -1488.681262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.681262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.486292 (E_RNA) where: Base-Base interactions energy: -999.959 where: short stacking energy: -441.043 Base-Backbone interact. energy: -0.500 local terms energy: -571.027580 where: bonds (distance) C4'-P energy: -122.302 bonds (distance) P-C4' energy: -103.699 flat angles C4'-P-C4' energy: -142.276 flat angles P-C4'-P energy: -79.014 tors. eta vs tors. theta energy: -123.736 Dist. restrs. and SS energy: 82.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -1388.799903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.799903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.105165 (E_RNA) where: Base-Base interactions energy: -985.493 where: short stacking energy: -454.595 Base-Backbone interact. energy: 2.444 local terms energy: -508.056215 where: bonds (distance) C4'-P energy: -102.208 bonds (distance) P-C4' energy: -96.565 flat angles C4'-P-C4' energy: -120.024 flat angles P-C4'-P energy: -72.693 tors. eta vs tors. theta energy: -116.565 Dist. restrs. and SS energy: 102.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1139.813656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.813656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.013856 (E_RNA) where: Base-Base interactions energy: -814.415 where: short stacking energy: -360.661 Base-Backbone interact. energy: 2.209 local terms energy: -442.807868 where: bonds (distance) C4'-P energy: -113.617 bonds (distance) P-C4' energy: -98.867 flat angles C4'-P-C4' energy: -99.167 flat angles P-C4'-P energy: -59.535 tors. eta vs tors. theta energy: -71.621 Dist. restrs. and SS energy: 115.200 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2219.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.520211 (E_RNA) where: Base-Base interactions energy: -1525.566 where: short stacking energy: -694.675 Base-Backbone interact. energy: -2.165 local terms energy: -763.789535 where: bonds (distance) C4'-P energy: -150.279 bonds (distance) P-C4' energy: -147.157 flat angles C4'-P-C4' energy: -160.380 flat angles P-C4'-P energy: -109.803 tors. eta vs tors. theta energy: -196.171 Dist. restrs. and SS energy: 72.314 (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: 1 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -2014.100265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.100265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.154799 (E_RNA) where: Base-Base interactions energy: -1413.986 where: short stacking energy: -648.730 Base-Backbone interact. energy: -2.132 local terms energy: -679.037133 where: bonds (distance) C4'-P energy: -127.869 bonds (distance) P-C4' energy: -124.412 flat angles C4'-P-C4' energy: -147.664 flat angles P-C4'-P energy: -88.276 tors. eta vs tors. theta energy: -190.816 Dist. restrs. and SS energy: 81.055 (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: 6 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -1856.492723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.492723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.594788 (E_RNA) where: Base-Base interactions energy: -1323.004 where: short stacking energy: -589.741 Base-Backbone interact. energy: -1.506 local terms energy: -613.084197 where: bonds (distance) C4'-P energy: -110.475 bonds (distance) P-C4' energy: -124.573 flat angles C4'-P-C4' energy: -137.076 flat angles P-C4'-P energy: -89.021 tors. eta vs tors. theta energy: -151.940 Dist. restrs. and SS energy: 81.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -1760.154421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.154421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.979722 (E_RNA) where: Base-Base interactions energy: -1210.345 where: short stacking energy: -554.543 Base-Backbone interact. energy: -2.665 local terms energy: -640.969911 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -126.121 flat angles C4'-P-C4' energy: -150.958 flat angles P-C4'-P energy: -78.519 tors. eta vs tors. theta energy: -163.308 Dist. restrs. and SS energy: 93.825 (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: 5 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -1731.609829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.609829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.415975 (E_RNA) where: Base-Base interactions energy: -1208.758 where: short stacking energy: -551.090 Base-Backbone interact. energy: -2.907 local terms energy: -609.750896 where: bonds (distance) C4'-P energy: -129.921 bonds (distance) P-C4' energy: -125.474 flat angles C4'-P-C4' energy: -130.877 flat angles P-C4'-P energy: -83.225 tors. eta vs tors. theta energy: -140.254 Dist. restrs. and SS energy: 89.806 (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: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -1439.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.722541 (E_RNA) where: Base-Base interactions energy: -998.769 where: short stacking energy: -481.440 Base-Backbone interact. energy: -2.300 local terms energy: -547.652909 where: bonds (distance) C4'-P energy: -108.766 bonds (distance) P-C4' energy: -115.169 flat angles C4'-P-C4' energy: -143.496 flat angles P-C4'-P energy: -68.394 tors. eta vs tors. theta energy: -111.828 Dist. restrs. and SS energy: 109.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -1447.761640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.761640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.673708 (E_RNA) where: Base-Base interactions energy: -1041.766 where: short stacking energy: -456.538 Base-Backbone interact. energy: -2.595 local terms energy: -494.312658 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -89.991 flat angles C4'-P-C4' energy: -128.978 flat angles P-C4'-P energy: -62.033 tors. eta vs tors. theta energy: -122.547 Dist. restrs. and SS energy: 90.912 (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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1150.120522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.120522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.701777 (E_RNA) where: Base-Base interactions energy: -762.854 where: short stacking energy: -332.623 Base-Backbone interact. energy: -0.160 local terms energy: -495.687529 where: bonds (distance) C4'-P energy: -114.681 bonds (distance) P-C4' energy: -132.433 flat angles C4'-P-C4' energy: -104.559 flat angles P-C4'-P energy: -76.109 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 108.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2203.646146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.646146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.405012 (E_RNA) where: Base-Base interactions energy: -1511.042 where: short stacking energy: -667.047 Base-Backbone interact. energy: -1.517 local terms energy: -767.845909 where: bonds (distance) C4'-P energy: -147.903 bonds (distance) P-C4' energy: -151.392 flat angles C4'-P-C4' energy: -156.937 flat angles P-C4'-P energy: -111.519 tors. eta vs tors. theta energy: -200.096 Dist. restrs. and SS energy: 76.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -2077.761065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.761065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.168879 (E_RNA) where: Base-Base interactions energy: -1461.805 where: short stacking energy: -641.253 Base-Backbone interact. energy: -0.809 local terms energy: -697.554534 where: bonds (distance) C4'-P energy: -133.358 bonds (distance) P-C4' energy: -120.425 flat angles C4'-P-C4' energy: -145.270 flat angles P-C4'-P energy: -106.533 tors. eta vs tors. theta energy: -191.967 Dist. restrs. and SS energy: 82.408 (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: 6 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -1870.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.675935 (E_RNA) where: Base-Base interactions energy: -1316.546 where: short stacking energy: -579.757 Base-Backbone interact. energy: 2.278 local terms energy: -637.408514 where: bonds (distance) C4'-P energy: -123.419 bonds (distance) P-C4' energy: -133.443 flat angles C4'-P-C4' energy: -140.778 flat angles P-C4'-P energy: -84.329 tors. eta vs tors. theta energy: -155.439 Dist. restrs. and SS energy: 80.928 (S_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: 224 Temperature: 1.092857 Total energy: -1805.351177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.351177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.738629 (E_RNA) where: Base-Base interactions energy: -1273.522 where: short stacking energy: -580.183 Base-Backbone interact. energy: 0.436 local terms energy: -623.652482 where: bonds (distance) C4'-P energy: -125.131 bonds (distance) P-C4' energy: -103.555 flat angles C4'-P-C4' energy: -139.504 flat angles P-C4'-P energy: -91.522 tors. eta vs tors. theta energy: -163.940 Dist. restrs. and SS energy: 91.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -1700.553772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.553772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.493264 (E_RNA) where: Base-Base interactions energy: -1217.255 where: short stacking energy: -533.645 Base-Backbone interact. energy: -3.025 local terms energy: -564.213021 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -111.112 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -76.776 tors. eta vs tors. theta energy: -155.860 Dist. restrs. and SS energy: 83.939 (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: 2 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -1492.104744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.104744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.534885 (E_RNA) where: Base-Base interactions energy: -1041.327 where: short stacking energy: -488.275 Base-Backbone interact. energy: -2.395 local terms energy: -544.812977 where: bonds (distance) C4'-P energy: -115.750 bonds (distance) P-C4' energy: -126.534 flat angles C4'-P-C4' energy: -112.792 flat angles P-C4'-P energy: -59.896 tors. eta vs tors. theta energy: -129.842 Dist. restrs. and SS energy: 96.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -1394.360398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.360398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.410510 (E_RNA) where: Base-Base interactions energy: -970.725 where: short stacking energy: -440.763 Base-Backbone interact. energy: -2.753 local terms energy: -519.932864 where: bonds (distance) C4'-P energy: -121.762 bonds (distance) P-C4' energy: -91.568 flat angles C4'-P-C4' energy: -134.131 flat angles P-C4'-P energy: -65.069 tors. eta vs tors. theta energy: -107.403 Dist. restrs. and SS energy: 99.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1057.107784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.107784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.550691 (E_RNA) where: Base-Base interactions energy: -775.611 where: short stacking energy: -366.942 Base-Backbone interact. energy: 8.236 local terms energy: -409.175938 where: bonds (distance) C4'-P energy: -75.357 bonds (distance) P-C4' energy: -103.217 flat angles C4'-P-C4' energy: -98.031 flat angles P-C4'-P energy: -56.592 tors. eta vs tors. theta energy: -75.979 Dist. restrs. and SS energy: 119.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2208.143608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.143608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.163069 (E_RNA) where: Base-Base interactions energy: -1527.066 where: short stacking energy: -690.966 Base-Backbone interact. energy: 0.151 local terms energy: -754.248553 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -153.670 flat angles C4'-P-C4' energy: -155.241 flat angles P-C4'-P energy: -100.924 tors. eta vs tors. theta energy: -202.185 Dist. restrs. and SS energy: 73.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -2072.875705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.875705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.916303 (E_RNA) where: Base-Base interactions energy: -1476.950 where: short stacking energy: -676.781 Base-Backbone interact. energy: 0.487 local terms energy: -682.454090 where: bonds (distance) C4'-P energy: -121.467 bonds (distance) P-C4' energy: -134.017 flat angles C4'-P-C4' energy: -140.047 flat angles P-C4'-P energy: -91.419 tors. eta vs tors. theta energy: -195.504 Dist. restrs. and SS energy: 86.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -1903.290046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.290046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.641570 (E_RNA) where: Base-Base interactions energy: -1359.759 where: short stacking energy: -612.990 Base-Backbone interact. energy: 0.097 local terms energy: -626.979331 where: bonds (distance) C4'-P energy: -140.172 bonds (distance) P-C4' energy: -113.966 flat angles C4'-P-C4' energy: -131.745 flat angles P-C4'-P energy: -82.448 tors. eta vs tors. theta energy: -158.647 Dist. restrs. and SS energy: 83.352 (S_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: 225 Temperature: 1.092857 Total energy: -1795.710985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.710985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.431221 (E_RNA) where: Base-Base interactions energy: -1237.838 where: short stacking energy: -572.627 Base-Backbone interact. energy: -1.103 local terms energy: -648.489899 where: bonds (distance) C4'-P energy: -142.700 bonds (distance) P-C4' energy: -131.934 flat angles C4'-P-C4' energy: -130.884 flat angles P-C4'-P energy: -80.860 tors. eta vs tors. theta energy: -162.111 Dist. restrs. and SS energy: 91.720 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -1714.644052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.644052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.491257 (E_RNA) where: Base-Base interactions energy: -1214.567 where: short stacking energy: -570.902 Base-Backbone interact. energy: 3.721 local terms energy: -607.645531 where: bonds (distance) C4'-P energy: -125.903 bonds (distance) P-C4' energy: -124.027 flat angles C4'-P-C4' energy: -124.696 flat angles P-C4'-P energy: -83.517 tors. eta vs tors. theta energy: -149.501 Dist. restrs. and SS energy: 103.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -1577.154553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.154553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.687873 (E_RNA) where: Base-Base interactions energy: -1098.680 where: short stacking energy: -491.375 Base-Backbone interact. energy: 1.972 local terms energy: -568.979885 where: bonds (distance) C4'-P energy: -115.636 bonds (distance) P-C4' energy: -125.594 flat angles C4'-P-C4' energy: -120.649 flat angles P-C4'-P energy: -77.354 tors. eta vs tors. theta energy: -129.747 Dist. restrs. and SS energy: 88.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -1410.253422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.253422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.015378 (E_RNA) where: Base-Base interactions energy: -1008.523 where: short stacking energy: -447.658 Base-Backbone interact. energy: -0.976 local terms energy: -505.516686 where: bonds (distance) C4'-P energy: -90.618 bonds (distance) P-C4' energy: -112.032 flat angles C4'-P-C4' energy: -124.204 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -120.468 Dist. restrs. and SS energy: 104.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1103.052387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.052387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.852720 (E_RNA) where: Base-Base interactions energy: -738.544 where: short stacking energy: -349.062 Base-Backbone interact. energy: -0.037 local terms energy: -477.272103 where: bonds (distance) C4'-P energy: -118.352 bonds (distance) P-C4' energy: -102.654 flat angles C4'-P-C4' energy: -118.248 flat angles P-C4'-P energy: -74.861 tors. eta vs tors. theta energy: -63.157 Dist. restrs. and SS energy: 112.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2179.376396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.376396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.702117 (E_RNA) where: Base-Base interactions energy: -1510.998 where: short stacking energy: -687.570 Base-Backbone interact. energy: -1.727 local terms energy: -740.977789 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -146.420 flat angles C4'-P-C4' energy: -161.873 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -190.960 Dist. restrs. and SS energy: 74.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -2049.879966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.879966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.453505 (E_RNA) where: Base-Base interactions energy: -1417.604 where: short stacking energy: -623.136 Base-Backbone interact. energy: -1.960 local terms energy: -720.889217 where: bonds (distance) C4'-P energy: -132.697 bonds (distance) P-C4' energy: -142.942 flat angles C4'-P-C4' energy: -151.923 flat angles P-C4'-P energy: -106.881 tors. eta vs tors. theta energy: -186.446 Dist. restrs. and SS energy: 90.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -1888.491858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.491858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.012890 (E_RNA) where: Base-Base interactions energy: -1301.461 where: short stacking energy: -603.853 Base-Backbone interact. energy: -4.846 local terms energy: -662.705352 where: bonds (distance) C4'-P energy: -128.401 bonds (distance) P-C4' energy: -141.914 flat angles C4'-P-C4' energy: -138.398 flat angles P-C4'-P energy: -89.077 tors. eta vs tors. theta energy: -164.916 Dist. restrs. and SS energy: 80.521 (S_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: 226 Temperature: 1.092857 Total energy: -1799.309374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.309374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.895308 (E_RNA) where: Base-Base interactions energy: -1220.943 where: short stacking energy: -548.386 Base-Backbone interact. energy: -0.058 local terms energy: -669.894791 where: bonds (distance) C4'-P energy: -128.933 bonds (distance) P-C4' energy: -144.657 flat angles C4'-P-C4' energy: -146.476 flat angles P-C4'-P energy: -93.150 tors. eta vs tors. theta energy: -156.679 Dist. restrs. and SS energy: 91.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -1709.269621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.269621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.922091 (E_RNA) where: Base-Base interactions energy: -1196.075 where: short stacking energy: -530.836 Base-Backbone interact. energy: 2.191 local terms energy: -602.037776 where: bonds (distance) C4'-P energy: -118.556 bonds (distance) P-C4' energy: -132.176 flat angles C4'-P-C4' energy: -129.309 flat angles P-C4'-P energy: -80.868 tors. eta vs tors. theta energy: -141.129 Dist. restrs. and SS energy: 86.652 (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: 2 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -1579.848556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.848556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.850265 (E_RNA) where: Base-Base interactions energy: -1100.962 where: short stacking energy: -476.932 Base-Backbone interact. energy: 1.618 local terms energy: -577.506520 where: bonds (distance) C4'-P energy: -102.234 bonds (distance) P-C4' energy: -125.557 flat angles C4'-P-C4' energy: -121.034 flat angles P-C4'-P energy: -90.143 tors. eta vs tors. theta energy: -138.538 Dist. restrs. and SS energy: 97.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -1445.701524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1445.701524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.728203 (E_RNA) where: Base-Base interactions energy: -1028.835 where: short stacking energy: -463.324 Base-Backbone interact. energy: -2.534 local terms energy: -512.359851 where: bonds (distance) C4'-P energy: -93.526 bonds (distance) P-C4' energy: -93.371 flat angles C4'-P-C4' energy: -116.637 flat angles P-C4'-P energy: -76.075 tors. eta vs tors. theta energy: -132.750 Dist. restrs. and SS energy: 98.027 (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: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1085.351949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.351949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1195.975678 (E_RNA) where: Base-Base interactions energy: -765.927 where: short stacking energy: -347.471 Base-Backbone interact. energy: 1.175 local terms energy: -431.224193 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -121.425 flat angles C4'-P-C4' energy: -89.354 flat angles P-C4'-P energy: -78.244 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 110.624 (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: 227 Temperature: 0.900000 Total energy: -2194.610736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.610736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.494545 (E_RNA) where: Base-Base interactions energy: -1525.443 where: short stacking energy: -681.122 Base-Backbone interact. energy: -1.650 local terms energy: -740.401265 where: bonds (distance) C4'-P energy: -143.993 bonds (distance) P-C4' energy: -149.050 flat angles C4'-P-C4' energy: -160.320 flat angles P-C4'-P energy: -92.634 tors. eta vs tors. theta energy: -194.405 Dist. restrs. and SS energy: 72.884 (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: 1 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -2063.312902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.312902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.876295 (E_RNA) where: Base-Base interactions energy: -1444.565 where: short stacking energy: -655.464 Base-Backbone interact. energy: 0.020 local terms energy: -703.331948 where: bonds (distance) C4'-P energy: -135.074 bonds (distance) P-C4' energy: -136.575 flat angles C4'-P-C4' energy: -142.905 flat angles P-C4'-P energy: -106.627 tors. eta vs tors. theta energy: -182.151 Dist. restrs. and SS energy: 84.563 (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: 227 Temperature: 1.028571 Total energy: -1922.702782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.702782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.905067 (E_RNA) where: Base-Base interactions energy: -1350.750 where: short stacking energy: -610.473 Base-Backbone interact. energy: -3.298 local terms energy: -655.856983 where: bonds (distance) C4'-P energy: -122.001 bonds (distance) P-C4' energy: -135.048 flat angles C4'-P-C4' energy: -151.867 flat angles P-C4'-P energy: -79.177 tors. eta vs tors. theta energy: -167.764 Dist. restrs. and SS energy: 87.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -1819.027635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.027635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.014168 (E_RNA) where: Base-Base interactions energy: -1254.734 where: short stacking energy: -590.820 Base-Backbone interact. energy: 0.405 local terms energy: -650.685992 where: bonds (distance) C4'-P energy: -121.654 bonds (distance) P-C4' energy: -133.200 flat angles C4'-P-C4' energy: -143.056 flat angles P-C4'-P energy: -93.280 tors. eta vs tors. theta energy: -159.498 Dist. restrs. and SS energy: 85.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -1688.983839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.983839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.568462 (E_RNA) where: Base-Base interactions energy: -1198.419 where: short stacking energy: -547.405 Base-Backbone interact. energy: -3.348 local terms energy: -579.801214 where: bonds (distance) C4'-P energy: -111.617 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -123.022 flat angles P-C4'-P energy: -93.104 tors. eta vs tors. theta energy: -149.721 Dist. restrs. and SS energy: 92.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -1540.690898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.690898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.904675 (E_RNA) where: Base-Base interactions energy: -1111.169 where: short stacking energy: -488.176 Base-Backbone interact. energy: -3.274 local terms energy: -522.462157 where: bonds (distance) C4'-P energy: -106.652 bonds (distance) P-C4' energy: -115.384 flat angles C4'-P-C4' energy: -104.596 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -128.632 Dist. restrs. and SS energy: 96.214 (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: 8 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -1440.401398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.401398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.942930 (E_RNA) where: Base-Base interactions energy: -993.784 where: short stacking energy: -460.587 Base-Backbone interact. energy: -0.546 local terms energy: -544.613046 where: bonds (distance) C4'-P energy: -106.195 bonds (distance) P-C4' energy: -120.315 flat angles C4'-P-C4' energy: -126.310 flat angles P-C4'-P energy: -68.502 tors. eta vs tors. theta energy: -123.291 Dist. restrs. and SS energy: 98.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1060.174531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.174531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1162.355975 (E_RNA) where: Base-Base interactions energy: -709.497 where: short stacking energy: -338.347 Base-Backbone interact. energy: 1.586 local terms energy: -454.444856 where: bonds (distance) C4'-P energy: -105.248 bonds (distance) P-C4' energy: -115.491 flat angles C4'-P-C4' energy: -105.450 flat angles P-C4'-P energy: -71.120 tors. eta vs tors. theta energy: -57.135 Dist. restrs. and SS energy: 102.181 (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: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2162.592238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.592238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.072706 (E_RNA) where: Base-Base interactions energy: -1504.068 where: short stacking energy: -679.345 Base-Backbone interact. energy: -2.137 local terms energy: -723.867749 where: bonds (distance) C4'-P energy: -136.156 bonds (distance) P-C4' energy: -150.061 flat angles C4'-P-C4' energy: -145.360 flat angles P-C4'-P energy: -98.916 tors. eta vs tors. theta energy: -193.375 Dist. restrs. and SS energy: 67.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -2084.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.213750 (E_RNA) where: Base-Base interactions energy: -1468.154 where: short stacking energy: -703.744 Base-Backbone interact. energy: -0.723 local terms energy: -702.336467 where: bonds (distance) C4'-P energy: -141.068 bonds (distance) P-C4' energy: -128.996 flat angles C4'-P-C4' energy: -150.114 flat angles P-C4'-P energy: -84.293 tors. eta vs tors. theta energy: -197.865 Dist. restrs. and SS energy: 86.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -1901.338243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.338243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.152114 (E_RNA) where: Base-Base interactions energy: -1326.303 where: short stacking energy: -605.092 Base-Backbone interact. energy: -0.973 local terms energy: -664.876668 where: bonds (distance) C4'-P energy: -121.235 bonds (distance) P-C4' energy: -128.767 flat angles C4'-P-C4' energy: -155.453 flat angles P-C4'-P energy: -91.542 tors. eta vs tors. theta energy: -167.879 Dist. restrs. and SS energy: 90.814 (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: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -1776.062314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.062314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.614740 (E_RNA) where: Base-Base interactions energy: -1228.668 where: short stacking energy: -549.054 Base-Backbone interact. energy: -1.157 local terms energy: -639.789894 where: bonds (distance) C4'-P energy: -126.604 bonds (distance) P-C4' energy: -118.625 flat angles C4'-P-C4' energy: -152.826 flat angles P-C4'-P energy: -90.313 tors. eta vs tors. theta energy: -151.422 Dist. restrs. and SS energy: 93.552 (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: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -1667.863677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.863677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.018964 (E_RNA) where: Base-Base interactions energy: -1165.977 where: short stacking energy: -541.127 Base-Backbone interact. energy: 0.048 local terms energy: -601.089583 where: bonds (distance) C4'-P energy: -112.391 bonds (distance) P-C4' energy: -108.537 flat angles C4'-P-C4' energy: -135.700 flat angles P-C4'-P energy: -91.015 tors. eta vs tors. theta energy: -153.447 Dist. restrs. and SS energy: 99.155 (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: 2 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -1532.711177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.711177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.358214 (E_RNA) where: Base-Base interactions energy: -1101.217 where: short stacking energy: -459.621 Base-Backbone interact. energy: -2.523 local terms energy: -521.618349 where: bonds (distance) C4'-P energy: -93.337 bonds (distance) P-C4' energy: -117.289 flat angles C4'-P-C4' energy: -114.681 flat angles P-C4'-P energy: -79.441 tors. eta vs tors. theta energy: -116.871 Dist. restrs. and SS energy: 92.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -1462.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.142004 (E_RNA) where: Base-Base interactions energy: -1045.428 where: short stacking energy: -489.392 Base-Backbone interact. energy: -0.045 local terms energy: -514.668359 where: bonds (distance) C4'-P energy: -103.271 bonds (distance) P-C4' energy: -105.589 flat angles C4'-P-C4' energy: -103.036 flat angles P-C4'-P energy: -66.013 tors. eta vs tors. theta energy: -136.759 Dist. restrs. and SS energy: 97.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1087.397790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.397790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.766936 (E_RNA) where: Base-Base interactions energy: -725.979 where: short stacking energy: -329.155 Base-Backbone interact. energy: -1.243 local terms energy: -478.544265 where: bonds (distance) C4'-P energy: -112.984 bonds (distance) P-C4' energy: -117.770 flat angles C4'-P-C4' energy: -118.692 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 118.369 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2172.084018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.084018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.099684 (E_RNA) where: Base-Base interactions energy: -1511.700 where: short stacking energy: -674.544 Base-Backbone interact. energy: -1.742 local terms energy: -734.657351 where: bonds (distance) C4'-P energy: -147.031 bonds (distance) P-C4' energy: -140.380 flat angles C4'-P-C4' energy: -153.154 flat angles P-C4'-P energy: -101.827 tors. eta vs tors. theta energy: -192.265 Dist. restrs. and SS energy: 76.016 (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: 1 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -2051.130930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.130930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.170940 (E_RNA) where: Base-Base interactions energy: -1416.488 where: short stacking energy: -670.729 Base-Backbone interact. energy: 1.134 local terms energy: -714.817707 where: bonds (distance) C4'-P energy: -143.552 bonds (distance) P-C4' energy: -139.105 flat angles C4'-P-C4' energy: -145.206 flat angles P-C4'-P energy: -96.443 tors. eta vs tors. theta energy: -190.511 Dist. restrs. and SS energy: 79.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -1879.811206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.811206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.585722 (E_RNA) where: Base-Base interactions energy: -1327.537 where: short stacking energy: -604.520 Base-Backbone interact. energy: -1.341 local terms energy: -635.707508 where: bonds (distance) C4'-P energy: -118.753 bonds (distance) P-C4' energy: -135.698 flat angles C4'-P-C4' energy: -136.785 flat angles P-C4'-P energy: -79.629 tors. eta vs tors. theta energy: -164.844 Dist. restrs. and SS energy: 84.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -1794.749103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.749103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.531678 (E_RNA) where: Base-Base interactions energy: -1230.711 where: short stacking energy: -563.352 Base-Backbone interact. energy: -2.005 local terms energy: -656.815706 where: bonds (distance) C4'-P energy: -129.982 bonds (distance) P-C4' energy: -136.808 flat angles C4'-P-C4' energy: -132.624 flat angles P-C4'-P energy: -85.379 tors. eta vs tors. theta energy: -172.023 Dist. restrs. and SS energy: 94.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -1711.931040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.931040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.979473 (E_RNA) where: Base-Base interactions energy: -1203.738 where: short stacking energy: -550.600 Base-Backbone interact. energy: -3.060 local terms energy: -596.181716 where: bonds (distance) C4'-P energy: -123.671 bonds (distance) P-C4' energy: -127.688 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -88.629 tors. eta vs tors. theta energy: -143.737 Dist. restrs. and SS energy: 91.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -1590.803820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.803820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.812561 (E_RNA) where: Base-Base interactions energy: -1132.096 where: short stacking energy: -482.289 Base-Backbone interact. energy: 3.038 local terms energy: -549.754538 where: bonds (distance) C4'-P energy: -98.189 bonds (distance) P-C4' energy: -113.395 flat angles C4'-P-C4' energy: -137.742 flat angles P-C4'-P energy: -82.395 tors. eta vs tors. theta energy: -118.033 Dist. restrs. and SS energy: 88.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -1412.796739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.796739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.367003 (E_RNA) where: Base-Base interactions energy: -965.860 where: short stacking energy: -437.176 Base-Backbone interact. energy: -1.051 local terms energy: -537.455477 where: bonds (distance) C4'-P energy: -106.124 bonds (distance) P-C4' energy: -112.757 flat angles C4'-P-C4' energy: -116.714 flat angles P-C4'-P energy: -77.402 tors. eta vs tors. theta energy: -124.459 Dist. restrs. and SS energy: 91.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1150.716627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.730263 (E_RNA) where: Base-Base interactions energy: -781.838 where: short stacking energy: -361.435 Base-Backbone interact. energy: -3.029 local terms energy: -494.863488 where: bonds (distance) C4'-P energy: -112.169 bonds (distance) P-C4' energy: -101.249 flat angles C4'-P-C4' energy: -123.870 flat angles P-C4'-P energy: -73.243 tors. eta vs tors. theta energy: -84.334 Dist. restrs. and SS energy: 129.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2113.081477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.081477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.851593 (E_RNA) where: Base-Base interactions energy: -1470.967 where: short stacking energy: -661.029 Base-Backbone interact. energy: -2.394 local terms energy: -724.490445 where: bonds (distance) C4'-P energy: -139.744 bonds (distance) P-C4' energy: -133.648 flat angles C4'-P-C4' energy: -150.682 flat angles P-C4'-P energy: -102.167 tors. eta vs tors. theta energy: -198.250 Dist. restrs. and SS energy: 84.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -2093.038609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.038609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.221857 (E_RNA) where: Base-Base interactions energy: -1441.417 where: short stacking energy: -671.265 Base-Backbone interact. energy: -3.209 local terms energy: -723.596253 where: bonds (distance) C4'-P energy: -136.325 bonds (distance) P-C4' energy: -140.593 flat angles C4'-P-C4' energy: -149.166 flat angles P-C4'-P energy: -101.488 tors. eta vs tors. theta energy: -196.024 Dist. restrs. and SS energy: 75.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -1899.797517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.797517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.780819 (E_RNA) where: Base-Base interactions energy: -1318.207 where: short stacking energy: -606.367 Base-Backbone interact. energy: 1.525 local terms energy: -668.098409 where: bonds (distance) C4'-P energy: -121.031 bonds (distance) P-C4' energy: -138.923 flat angles C4'-P-C4' energy: -144.971 flat angles P-C4'-P energy: -98.796 tors. eta vs tors. theta energy: -164.378 Dist. restrs. and SS energy: 84.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -1805.359854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.359854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.907365 (E_RNA) where: Base-Base interactions energy: -1250.601 where: short stacking energy: -607.664 Base-Backbone interact. energy: 1.491 local terms energy: -643.797353 where: bonds (distance) C4'-P energy: -125.481 bonds (distance) P-C4' energy: -126.029 flat angles C4'-P-C4' energy: -136.097 flat angles P-C4'-P energy: -78.754 tors. eta vs tors. theta energy: -177.437 Dist. restrs. and SS energy: 87.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -1682.388977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.388977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.685943 (E_RNA) where: Base-Base interactions energy: -1193.623 where: short stacking energy: -530.938 Base-Backbone interact. energy: 0.906 local terms energy: -594.968088 where: bonds (distance) C4'-P energy: -136.675 bonds (distance) P-C4' energy: -121.611 flat angles C4'-P-C4' energy: -124.878 flat angles P-C4'-P energy: -76.622 tors. eta vs tors. theta energy: -135.182 Dist. restrs. and SS energy: 105.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -1538.871871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.871871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.390305 (E_RNA) where: Base-Base interactions energy: -1082.775 where: short stacking energy: -499.064 Base-Backbone interact. energy: -1.057 local terms energy: -546.557937 where: bonds (distance) C4'-P energy: -103.796 bonds (distance) P-C4' energy: -121.849 flat angles C4'-P-C4' energy: -126.730 flat angles P-C4'-P energy: -59.988 tors. eta vs tors. theta energy: -134.196 Dist. restrs. and SS energy: 91.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -1357.226717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.226717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.218570 (E_RNA) where: Base-Base interactions energy: -927.610 where: short stacking energy: -443.323 Base-Backbone interact. energy: 0.391 local terms energy: -543.000274 where: bonds (distance) C4'-P energy: -115.893 bonds (distance) P-C4' energy: -134.000 flat angles C4'-P-C4' energy: -105.959 flat angles P-C4'-P energy: -56.811 tors. eta vs tors. theta energy: -130.338 Dist. restrs. and SS energy: 112.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1195.850591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.850591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.004255 (E_RNA) where: Base-Base interactions energy: -846.619 where: short stacking energy: -390.103 Base-Backbone interact. energy: 1.059 local terms energy: -454.443980 where: bonds (distance) C4'-P energy: -101.136 bonds (distance) P-C4' energy: -108.530 flat angles C4'-P-C4' energy: -106.642 flat angles P-C4'-P energy: -60.021 tors. eta vs tors. theta energy: -78.116 Dist. restrs. and SS energy: 104.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2113.298208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.298208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.701775 (E_RNA) where: Base-Base interactions energy: -1483.686 where: short stacking energy: -665.765 Base-Backbone interact. energy: -3.211 local terms energy: -715.804959 where: bonds (distance) C4'-P energy: -136.527 bonds (distance) P-C4' energy: -141.224 flat angles C4'-P-C4' energy: -148.338 flat angles P-C4'-P energy: -93.946 tors. eta vs tors. theta energy: -195.770 Dist. restrs. and SS energy: 89.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -2080.496224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.496224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.636181 (E_RNA) where: Base-Base interactions energy: -1433.980 where: short stacking energy: -669.057 Base-Backbone interact. energy: -0.567 local terms energy: -725.089340 where: bonds (distance) C4'-P energy: -135.026 bonds (distance) P-C4' energy: -143.496 flat angles C4'-P-C4' energy: -156.721 flat angles P-C4'-P energy: -92.293 tors. eta vs tors. theta energy: -197.554 Dist. restrs. and SS energy: 79.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -1900.239355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.239355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.726144 (E_RNA) where: Base-Base interactions energy: -1341.109 where: short stacking energy: -584.411 Base-Backbone interact. energy: -3.848 local terms energy: -638.768956 where: bonds (distance) C4'-P energy: -128.185 bonds (distance) P-C4' energy: -124.694 flat angles C4'-P-C4' energy: -147.575 flat angles P-C4'-P energy: -84.506 tors. eta vs tors. theta energy: -153.810 Dist. restrs. and SS energy: 83.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -1817.350630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.350630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.137750 (E_RNA) where: Base-Base interactions energy: -1259.834 where: short stacking energy: -566.949 Base-Backbone interact. energy: -2.148 local terms energy: -634.155415 where: bonds (distance) C4'-P energy: -123.656 bonds (distance) P-C4' energy: -110.548 flat angles C4'-P-C4' energy: -159.879 flat angles P-C4'-P energy: -74.440 tors. eta vs tors. theta energy: -165.633 Dist. restrs. and SS energy: 78.787 (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: 4 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -1663.728643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.728643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.600233 (E_RNA) where: Base-Base interactions energy: -1143.222 where: short stacking energy: -488.855 Base-Backbone interact. energy: 1.046 local terms energy: -616.425007 where: bonds (distance) C4'-P energy: -111.236 bonds (distance) P-C4' energy: -135.867 flat angles C4'-P-C4' energy: -136.990 flat angles P-C4'-P energy: -100.483 tors. eta vs tors. theta energy: -131.850 Dist. restrs. and SS energy: 94.872 (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: 2 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -1591.130640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.130640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.626126 (E_RNA) where: Base-Base interactions energy: -1127.183 where: short stacking energy: -498.705 Base-Backbone interact. energy: 1.590 local terms energy: -559.032885 where: bonds (distance) C4'-P energy: -118.732 bonds (distance) P-C4' energy: -114.428 flat angles C4'-P-C4' energy: -124.463 flat angles P-C4'-P energy: -54.846 tors. eta vs tors. theta energy: -146.564 Dist. restrs. and SS energy: 93.495 (S_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: 231 Temperature: 1.285714 Total energy: -1404.307624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.307624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.125491 (E_RNA) where: Base-Base interactions energy: -957.903 where: short stacking energy: -443.110 Base-Backbone interact. energy: -3.387 local terms energy: -548.836025 where: bonds (distance) C4'-P energy: -99.669 bonds (distance) P-C4' energy: -113.801 flat angles C4'-P-C4' energy: -124.441 flat angles P-C4'-P energy: -75.489 tors. eta vs tors. theta energy: -135.436 Dist. restrs. and SS energy: 105.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1188.581965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.581965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.893262 (E_RNA) where: Base-Base interactions energy: -834.347 where: short stacking energy: -409.715 Base-Backbone interact. energy: -1.635 local terms energy: -450.911214 where: bonds (distance) C4'-P energy: -110.064 bonds (distance) P-C4' energy: -99.052 flat angles C4'-P-C4' energy: -112.668 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 98.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2151.241490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.241490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.793368 (E_RNA) where: Base-Base interactions energy: -1490.230 where: short stacking energy: -708.004 Base-Backbone interact. energy: 0.421 local terms energy: -736.985065 where: bonds (distance) C4'-P energy: -153.050 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -150.861 flat angles P-C4'-P energy: -94.739 tors. eta vs tors. theta energy: -206.192 Dist. restrs. and SS energy: 75.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -2054.885692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.885692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.825940 (E_RNA) where: Base-Base interactions energy: -1429.183 where: short stacking energy: -644.086 Base-Backbone interact. energy: -1.120 local terms energy: -707.523379 where: bonds (distance) C4'-P energy: -132.844 bonds (distance) P-C4' energy: -139.459 flat angles C4'-P-C4' energy: -153.635 flat angles P-C4'-P energy: -95.167 tors. eta vs tors. theta energy: -186.418 Dist. restrs. and SS energy: 82.940 (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: 232 Temperature: 1.028571 Total energy: -1917.677671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.677671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.146972 (E_RNA) where: Base-Base interactions energy: -1343.264 where: short stacking energy: -585.496 Base-Backbone interact. energy: -2.127 local terms energy: -661.755855 where: bonds (distance) C4'-P energy: -124.510 bonds (distance) P-C4' energy: -147.700 flat angles C4'-P-C4' energy: -153.059 flat angles P-C4'-P energy: -88.388 tors. eta vs tors. theta energy: -148.100 Dist. restrs. and SS energy: 89.469 (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: 5 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -1850.253958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.253958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.526505 (E_RNA) where: Base-Base interactions energy: -1280.387 where: short stacking energy: -577.296 Base-Backbone interact. energy: -2.083 local terms energy: -637.056315 where: bonds (distance) C4'-P energy: -146.241 bonds (distance) P-C4' energy: -108.160 flat angles C4'-P-C4' energy: -140.308 flat angles P-C4'-P energy: -78.133 tors. eta vs tors. theta energy: -164.215 Dist. restrs. and SS energy: 69.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -1630.147089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.147089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.868802 (E_RNA) where: Base-Base interactions energy: -1141.939 where: short stacking energy: -507.732 Base-Backbone interact. energy: 0.432 local terms energy: -573.361425 where: bonds (distance) C4'-P energy: -113.370 bonds (distance) P-C4' energy: -138.850 flat angles C4'-P-C4' energy: -126.968 flat angles P-C4'-P energy: -56.748 tors. eta vs tors. theta energy: -137.426 Dist. restrs. and SS energy: 84.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -1498.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.395023 (E_RNA) where: Base-Base interactions energy: -1057.662 where: short stacking energy: -483.716 Base-Backbone interact. energy: 1.521 local terms energy: -533.254112 where: bonds (distance) C4'-P energy: -116.502 bonds (distance) P-C4' energy: -105.040 flat angles C4'-P-C4' energy: -115.193 flat angles P-C4'-P energy: -66.860 tors. eta vs tors. theta energy: -129.658 Dist. restrs. and SS energy: 90.612 (S_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: 232 Temperature: 1.285714 Total energy: -1458.440799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.440799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.897396 (E_RNA) where: Base-Base interactions energy: -996.292 where: short stacking energy: -457.808 Base-Backbone interact. energy: -2.510 local terms energy: -551.094742 where: bonds (distance) C4'-P energy: -105.876 bonds (distance) P-C4' energy: -129.631 flat angles C4'-P-C4' energy: -103.965 flat angles P-C4'-P energy: -79.344 tors. eta vs tors. theta energy: -132.279 Dist. restrs. and SS energy: 91.457 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1281.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1281.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.647829 (E_RNA) where: Base-Base interactions energy: -883.690 where: short stacking energy: -420.874 Base-Backbone interact. energy: -0.077 local terms energy: -486.880128 where: bonds (distance) C4'-P energy: -102.802 bonds (distance) P-C4' energy: -107.574 flat angles C4'-P-C4' energy: -115.615 flat angles P-C4'-P energy: -73.014 tors. eta vs tors. theta energy: -87.876 Dist. restrs. and SS energy: 89.634 (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: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2182.467415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.467415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.379178 (E_RNA) where: Base-Base interactions energy: -1484.164 where: short stacking energy: -695.173 Base-Backbone interact. energy: 1.112 local terms energy: -769.327471 where: bonds (distance) C4'-P energy: -150.746 bonds (distance) P-C4' energy: -139.522 flat angles C4'-P-C4' energy: -173.821 flat angles P-C4'-P energy: -112.897 tors. eta vs tors. theta energy: -192.341 Dist. restrs. and SS energy: 69.912 (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: 1 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -2012.418268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.418268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.209508 (E_RNA) where: Base-Base interactions energy: -1416.543 where: short stacking energy: -647.372 Base-Backbone interact. energy: 0.071 local terms energy: -676.737066 where: bonds (distance) C4'-P energy: -118.833 bonds (distance) P-C4' energy: -142.774 flat angles C4'-P-C4' energy: -136.903 flat angles P-C4'-P energy: -98.305 tors. eta vs tors. theta energy: -179.922 Dist. restrs. and SS energy: 80.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -1891.494436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.494436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.169124 (E_RNA) where: Base-Base interactions energy: -1319.549 where: short stacking energy: -576.571 Base-Backbone interact. energy: -2.074 local terms energy: -657.545404 where: bonds (distance) C4'-P energy: -130.810 bonds (distance) P-C4' energy: -136.479 flat angles C4'-P-C4' energy: -139.011 flat angles P-C4'-P energy: -94.075 tors. eta vs tors. theta energy: -157.171 Dist. restrs. and SS energy: 87.675 (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: 5 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -1828.428920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.428920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.960861 (E_RNA) where: Base-Base interactions energy: -1258.394 where: short stacking energy: -584.577 Base-Backbone interact. energy: -4.176 local terms energy: -655.390366 where: bonds (distance) C4'-P energy: -122.035 bonds (distance) P-C4' energy: -137.688 flat angles C4'-P-C4' energy: -137.785 flat angles P-C4'-P energy: -81.329 tors. eta vs tors. theta energy: -176.554 Dist. restrs. and SS energy: 89.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -1625.196985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.196985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.143559 (E_RNA) where: Base-Base interactions energy: -1130.725 where: short stacking energy: -529.435 Base-Backbone interact. energy: -0.627 local terms energy: -577.791667 where: bonds (distance) C4'-P energy: -105.866 bonds (distance) P-C4' energy: -115.939 flat angles C4'-P-C4' energy: -127.765 flat angles P-C4'-P energy: -86.204 tors. eta vs tors. theta energy: -142.018 Dist. restrs. and SS energy: 83.947 (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: 8 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -1502.624387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.624387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.787364 (E_RNA) where: Base-Base interactions energy: -1036.960 where: short stacking energy: -481.378 Base-Backbone interact. energy: -2.162 local terms energy: -563.665071 where: bonds (distance) C4'-P energy: -103.934 bonds (distance) P-C4' energy: -132.358 flat angles C4'-P-C4' energy: -133.101 flat angles P-C4'-P energy: -59.673 tors. eta vs tors. theta energy: -134.600 Dist. restrs. and SS energy: 100.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -1410.483957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.483957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.767520 (E_RNA) where: Base-Base interactions energy: -1007.303 where: short stacking energy: -451.833 Base-Backbone interact. energy: -0.598 local terms energy: -492.866346 where: bonds (distance) C4'-P energy: -113.937 bonds (distance) P-C4' energy: -93.949 flat angles C4'-P-C4' energy: -107.963 flat angles P-C4'-P energy: -56.407 tors. eta vs tors. theta energy: -120.610 Dist. restrs. and SS energy: 90.284 (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: 233 Temperature: 1.350000 Total energy: -1151.086655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.086655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.305114 (E_RNA) where: Base-Base interactions energy: -778.155 where: short stacking energy: -360.735 Base-Backbone interact. energy: -0.930 local terms energy: -491.220706 where: bonds (distance) C4'-P energy: -119.219 bonds (distance) P-C4' energy: -108.061 flat angles C4'-P-C4' energy: -109.607 flat angles P-C4'-P energy: -69.617 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 119.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2139.678677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.678677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.746854 (E_RNA) where: Base-Base interactions energy: -1453.893 where: short stacking energy: -666.982 Base-Backbone interact. energy: -3.099 local terms energy: -756.754961 where: bonds (distance) C4'-P energy: -134.139 bonds (distance) P-C4' energy: -144.143 flat angles C4'-P-C4' energy: -162.699 flat angles P-C4'-P energy: -118.030 tors. eta vs tors. theta energy: -197.743 Dist. restrs. and SS energy: 74.068 (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: 1 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -2060.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.951295 (E_RNA) where: Base-Base interactions energy: -1447.009 where: short stacking energy: -644.866 Base-Backbone interact. energy: 1.252 local terms energy: -692.194151 where: bonds (distance) C4'-P energy: -139.545 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -137.798 flat angles P-C4'-P energy: -98.007 tors. eta vs tors. theta energy: -176.260 Dist. restrs. and SS energy: 77.049 (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: 6 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -1944.371245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.371245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.207968 (E_RNA) where: Base-Base interactions energy: -1341.119 where: short stacking energy: -608.795 Base-Backbone interact. energy: -3.703 local terms energy: -684.385704 where: bonds (distance) C4'-P energy: -149.570 bonds (distance) P-C4' energy: -140.020 flat angles C4'-P-C4' energy: -139.435 flat angles P-C4'-P energy: -88.470 tors. eta vs tors. theta energy: -166.891 Dist. restrs. and SS energy: 84.837 (S_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: 234 Temperature: 1.092857 Total energy: -1853.936414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.936414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.915856 (E_RNA) where: Base-Base interactions energy: -1300.889 where: short stacking energy: -576.691 Base-Backbone interact. energy: 0.019 local terms energy: -634.045943 where: bonds (distance) C4'-P energy: -137.441 bonds (distance) P-C4' energy: -119.565 flat angles C4'-P-C4' energy: -140.288 flat angles P-C4'-P energy: -62.478 tors. eta vs tors. theta energy: -174.273 Dist. restrs. and SS energy: 80.979 (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: 4 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -1631.602467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.602467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.468063 (E_RNA) where: Base-Base interactions energy: -1119.589 where: short stacking energy: -530.013 Base-Backbone interact. energy: -2.819 local terms energy: -603.060143 where: bonds (distance) C4'-P energy: -127.149 bonds (distance) P-C4' energy: -127.066 flat angles C4'-P-C4' energy: -125.107 flat angles P-C4'-P energy: -78.402 tors. eta vs tors. theta energy: -145.336 Dist. restrs. and SS energy: 93.866 (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: 8 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -1546.023803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.023803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.867316 (E_RNA) where: Base-Base interactions energy: -1046.156 where: short stacking energy: -501.872 Base-Backbone interact. energy: -2.858 local terms energy: -601.853209 where: bonds (distance) C4'-P energy: -107.038 bonds (distance) P-C4' energy: -128.331 flat angles C4'-P-C4' energy: -130.583 flat angles P-C4'-P energy: -92.196 tors. eta vs tors. theta energy: -143.704 Dist. restrs. and SS energy: 104.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -1439.307377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.876351 (E_RNA) where: Base-Base interactions energy: -1028.636 where: short stacking energy: -475.172 Base-Backbone interact. energy: -2.743 local terms energy: -510.497255 where: bonds (distance) C4'-P energy: -119.365 bonds (distance) P-C4' energy: -96.651 flat angles C4'-P-C4' energy: -113.810 flat angles P-C4'-P energy: -54.337 tors. eta vs tors. theta energy: -126.335 Dist. restrs. and SS energy: 102.569 (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: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1165.721653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.721653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.658141 (E_RNA) where: Base-Base interactions energy: -792.547 where: short stacking energy: -390.097 Base-Backbone interact. energy: 3.366 local terms energy: -473.477144 where: bonds (distance) C4'-P energy: -106.556 bonds (distance) P-C4' energy: -99.160 flat angles C4'-P-C4' energy: -125.066 flat angles P-C4'-P energy: -56.341 tors. eta vs tors. theta energy: -86.354 Dist. restrs. and SS energy: 96.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2178.455768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.455768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.209140 (E_RNA) where: Base-Base interactions energy: -1516.115 where: short stacking energy: -708.176 Base-Backbone interact. energy: -4.638 local terms energy: -734.455677 where: bonds (distance) C4'-P energy: -125.643 bonds (distance) P-C4' energy: -149.081 flat angles C4'-P-C4' energy: -161.168 flat angles P-C4'-P energy: -94.761 tors. eta vs tors. theta energy: -203.802 Dist. restrs. and SS energy: 76.753 (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: 1 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -2034.531337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.531337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.108416 (E_RNA) where: Base-Base interactions energy: -1429.726 where: short stacking energy: -646.450 Base-Backbone interact. energy: -2.966 local terms energy: -681.416779 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -138.452 flat angles C4'-P-C4' energy: -140.587 flat angles P-C4'-P energy: -88.453 tors. eta vs tors. theta energy: -187.851 Dist. restrs. and SS energy: 79.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -1895.983479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.983479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.762547 (E_RNA) where: Base-Base interactions energy: -1324.714 where: short stacking energy: -593.880 Base-Backbone interact. energy: -2.486 local terms energy: -654.562855 where: bonds (distance) C4'-P energy: -121.954 bonds (distance) P-C4' energy: -147.484 flat angles C4'-P-C4' energy: -140.234 flat angles P-C4'-P energy: -91.518 tors. eta vs tors. theta energy: -153.372 Dist. restrs. and SS energy: 85.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -1894.440980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.440980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.280338 (E_RNA) where: Base-Base interactions energy: -1315.348 where: short stacking energy: -591.654 Base-Backbone interact. energy: -2.493 local terms energy: -663.438882 where: bonds (distance) C4'-P energy: -132.939 bonds (distance) P-C4' energy: -122.020 flat angles C4'-P-C4' energy: -136.293 flat angles P-C4'-P energy: -102.257 tors. eta vs tors. theta energy: -169.929 Dist. restrs. and SS energy: 86.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -1672.263730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.263730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.290823 (E_RNA) where: Base-Base interactions energy: -1145.665 where: short stacking energy: -528.353 Base-Backbone interact. energy: 0.646 local terms energy: -621.272334 where: bonds (distance) C4'-P energy: -118.130 bonds (distance) P-C4' energy: -122.661 flat angles C4'-P-C4' energy: -134.127 flat angles P-C4'-P energy: -99.747 tors. eta vs tors. theta energy: -146.608 Dist. restrs. and SS energy: 94.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -1470.835031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.835031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.253212 (E_RNA) where: Base-Base interactions energy: -1020.756 where: short stacking energy: -481.933 Base-Backbone interact. energy: -2.246 local terms energy: -546.251084 where: bonds (distance) C4'-P energy: -108.612 bonds (distance) P-C4' energy: -109.913 flat angles C4'-P-C4' energy: -121.807 flat angles P-C4'-P energy: -80.826 tors. eta vs tors. theta energy: -125.093 Dist. restrs. and SS energy: 98.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -1424.349990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.349990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.932941 (E_RNA) where: Base-Base interactions energy: -989.415 where: short stacking energy: -461.666 Base-Backbone interact. energy: 1.217 local terms energy: -538.735131 where: bonds (distance) C4'-P energy: -117.282 bonds (distance) P-C4' energy: -128.141 flat angles C4'-P-C4' energy: -110.355 flat angles P-C4'-P energy: -59.062 tors. eta vs tors. theta energy: -123.895 Dist. restrs. and SS energy: 102.583 (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: 235 Temperature: 1.350000 Total energy: -1197.978707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.978707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.307335 (E_RNA) where: Base-Base interactions energy: -838.955 where: short stacking energy: -381.987 Base-Backbone interact. energy: -2.919 local terms energy: -466.433294 where: bonds (distance) C4'-P energy: -97.071 bonds (distance) P-C4' energy: -105.990 flat angles C4'-P-C4' energy: -110.721 flat angles P-C4'-P energy: -73.276 tors. eta vs tors. theta energy: -79.375 Dist. restrs. and SS energy: 110.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2162.199004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.199004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.522692 (E_RNA) where: Base-Base interactions energy: -1482.583 where: short stacking energy: -668.112 Base-Backbone interact. energy: -2.720 local terms energy: -757.219419 where: bonds (distance) C4'-P energy: -148.818 bonds (distance) P-C4' energy: -149.430 flat angles C4'-P-C4' energy: -170.421 flat angles P-C4'-P energy: -89.932 tors. eta vs tors. theta energy: -198.617 Dist. restrs. and SS energy: 80.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -2035.951175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.951175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.379000 (E_RNA) where: Base-Base interactions energy: -1435.780 where: short stacking energy: -656.450 Base-Backbone interact. energy: -0.149 local terms energy: -687.450711 where: bonds (distance) C4'-P energy: -125.512 bonds (distance) P-C4' energy: -144.009 flat angles C4'-P-C4' energy: -146.584 flat angles P-C4'-P energy: -100.867 tors. eta vs tors. theta energy: -170.479 Dist. restrs. and SS energy: 87.428 (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: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -1911.578368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.578368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.225323 (E_RNA) where: Base-Base interactions energy: -1339.237 where: short stacking energy: -613.495 Base-Backbone interact. energy: -4.562 local terms energy: -650.427032 where: bonds (distance) C4'-P energy: -132.945 bonds (distance) P-C4' energy: -123.393 flat angles C4'-P-C4' energy: -140.831 flat angles P-C4'-P energy: -87.984 tors. eta vs tors. theta energy: -165.275 Dist. restrs. and SS energy: 82.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -1779.921620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.921620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.109372 (E_RNA) where: Base-Base interactions energy: -1223.698 where: short stacking energy: -527.525 Base-Backbone interact. energy: 4.441 local terms energy: -647.851867 where: bonds (distance) C4'-P energy: -123.494 bonds (distance) P-C4' energy: -133.143 flat angles C4'-P-C4' energy: -133.820 flat angles P-C4'-P energy: -102.169 tors. eta vs tors. theta energy: -155.226 Dist. restrs. and SS energy: 87.188 (S_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: 236 Temperature: 1.157143 Total energy: -1646.367134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.367134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.747987 (E_RNA) where: Base-Base interactions energy: -1153.146 where: short stacking energy: -517.412 Base-Backbone interact. energy: -2.179 local terms energy: -586.423643 where: bonds (distance) C4'-P energy: -123.789 bonds (distance) P-C4' energy: -104.104 flat angles C4'-P-C4' energy: -147.596 flat angles P-C4'-P energy: -68.792 tors. eta vs tors. theta energy: -142.142 Dist. restrs. and SS energy: 95.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -1450.245202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.245202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.380653 (E_RNA) where: Base-Base interactions energy: -1015.292 where: short stacking energy: -475.882 Base-Backbone interact. energy: -4.892 local terms energy: -530.197214 where: bonds (distance) C4'-P energy: -120.786 bonds (distance) P-C4' energy: -89.911 flat angles C4'-P-C4' energy: -131.389 flat angles P-C4'-P energy: -79.638 tors. eta vs tors. theta energy: -108.473 Dist. restrs. and SS energy: 100.135 (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: 236 Temperature: 1.285714 Total energy: -1469.304376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.304376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.409386 (E_RNA) where: Base-Base interactions energy: -1021.651 where: short stacking energy: -474.560 Base-Backbone interact. energy: 0.205 local terms energy: -536.963691 where: bonds (distance) C4'-P energy: -104.655 bonds (distance) P-C4' energy: -122.441 flat angles C4'-P-C4' energy: -123.836 flat angles P-C4'-P energy: -60.180 tors. eta vs tors. theta energy: -125.852 Dist. restrs. and SS energy: 89.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1123.576071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.576071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.039740 (E_RNA) where: Base-Base interactions energy: -796.774 where: short stacking energy: -353.363 Base-Backbone interact. energy: 2.707 local terms energy: -424.972862 where: bonds (distance) C4'-P energy: -87.435 bonds (distance) P-C4' energy: -105.525 flat angles C4'-P-C4' energy: -109.144 flat angles P-C4'-P energy: -59.162 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 95.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2165.640827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.640827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.894416 (E_RNA) where: Base-Base interactions energy: -1466.206 where: short stacking energy: -681.149 Base-Backbone interact. energy: -2.256 local terms energy: -778.432614 where: bonds (distance) C4'-P energy: -152.180 bonds (distance) P-C4' energy: -155.771 flat angles C4'-P-C4' energy: -168.164 flat angles P-C4'-P energy: -107.662 tors. eta vs tors. theta energy: -194.655 Dist. restrs. and SS energy: 81.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -2020.655807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.655807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.307687 (E_RNA) where: Base-Base interactions energy: -1406.283 where: short stacking energy: -655.075 Base-Backbone interact. energy: -1.729 local terms energy: -697.295344 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -129.339 flat angles C4'-P-C4' energy: -156.702 flat angles P-C4'-P energy: -92.696 tors. eta vs tors. theta energy: -185.068 Dist. restrs. and SS energy: 84.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -1932.664509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.664509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.942191 (E_RNA) where: Base-Base interactions energy: -1346.068 where: short stacking energy: -634.806 Base-Backbone interact. energy: 3.828 local terms energy: -675.702464 where: bonds (distance) C4'-P energy: -133.921 bonds (distance) P-C4' energy: -133.776 flat angles C4'-P-C4' energy: -131.210 flat angles P-C4'-P energy: -102.931 tors. eta vs tors. theta energy: -173.865 Dist. restrs. and SS energy: 85.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -1856.807036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.807036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.436042 (E_RNA) where: Base-Base interactions energy: -1283.833 where: short stacking energy: -596.905 Base-Backbone interact. energy: -0.761 local terms energy: -654.841804 where: bonds (distance) C4'-P energy: -125.493 bonds (distance) P-C4' energy: -126.159 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -85.752 tors. eta vs tors. theta energy: -166.627 Dist. restrs. and SS energy: 82.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -1639.786242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.786242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.415474 (E_RNA) where: Base-Base interactions energy: -1147.467 where: short stacking energy: -513.936 Base-Backbone interact. energy: -2.402 local terms energy: -588.546370 where: bonds (distance) C4'-P energy: -118.683 bonds (distance) P-C4' energy: -124.711 flat angles C4'-P-C4' energy: -128.515 flat angles P-C4'-P energy: -72.769 tors. eta vs tors. theta energy: -143.868 Dist. restrs. and SS energy: 98.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -1507.015367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.015367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.691616 (E_RNA) where: Base-Base interactions energy: -1061.251 where: short stacking energy: -509.316 Base-Backbone interact. energy: 3.578 local terms energy: -560.017987 where: bonds (distance) C4'-P energy: -111.063 bonds (distance) P-C4' energy: -120.419 flat angles C4'-P-C4' energy: -111.976 flat angles P-C4'-P energy: -72.464 tors. eta vs tors. theta energy: -144.096 Dist. restrs. and SS energy: 110.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -1423.234851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.234851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.359860 (E_RNA) where: Base-Base interactions energy: -1013.201 where: short stacking energy: -462.897 Base-Backbone interact. energy: -1.923 local terms energy: -500.236049 where: bonds (distance) C4'-P energy: -104.828 bonds (distance) P-C4' energy: -106.932 flat angles C4'-P-C4' energy: -110.594 flat angles P-C4'-P energy: -53.813 tors. eta vs tors. theta energy: -124.069 Dist. restrs. and SS energy: 92.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1098.892877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.892877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.927548 (E_RNA) where: Base-Base interactions energy: -750.732 where: short stacking energy: -342.037 Base-Backbone interact. energy: -1.785 local terms energy: -467.411177 where: bonds (distance) C4'-P energy: -103.818 bonds (distance) P-C4' energy: -123.033 flat angles C4'-P-C4' energy: -113.743 flat angles P-C4'-P energy: -64.895 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 121.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2167.041531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.041531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.406670 (E_RNA) where: Base-Base interactions energy: -1509.171 where: short stacking energy: -680.729 Base-Backbone interact. energy: -1.248 local terms energy: -729.987055 where: bonds (distance) C4'-P energy: -132.279 bonds (distance) P-C4' energy: -144.024 flat angles C4'-P-C4' energy: -151.270 flat angles P-C4'-P energy: -97.806 tors. eta vs tors. theta energy: -204.608 Dist. restrs. and SS energy: 73.365 (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: 1 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -2074.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.729431 (E_RNA) where: Base-Base interactions energy: -1467.147 where: short stacking energy: -667.836 Base-Backbone interact. energy: -0.447 local terms energy: -690.136259 where: bonds (distance) C4'-P energy: -127.854 bonds (distance) P-C4' energy: -123.985 flat angles C4'-P-C4' energy: -157.253 flat angles P-C4'-P energy: -94.193 tors. eta vs tors. theta energy: -186.851 Dist. restrs. and SS energy: 83.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -1943.228747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.228747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.149987 (E_RNA) where: Base-Base interactions energy: -1360.931 where: short stacking energy: -621.616 Base-Backbone interact. energy: 5.307 local terms energy: -670.525843 where: bonds (distance) C4'-P energy: -120.244 bonds (distance) P-C4' energy: -141.270 flat angles C4'-P-C4' energy: -140.582 flat angles P-C4'-P energy: -91.686 tors. eta vs tors. theta energy: -176.743 Dist. restrs. and SS energy: 82.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -1852.450675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.450675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.474040 (E_RNA) where: Base-Base interactions energy: -1338.492 where: short stacking energy: -608.736 Base-Backbone interact. energy: 2.198 local terms energy: -600.179872 where: bonds (distance) C4'-P energy: -119.668 bonds (distance) P-C4' energy: -121.101 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -82.135 tors. eta vs tors. theta energy: -150.270 Dist. restrs. and SS energy: 84.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -1633.580068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.580068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.509218 (E_RNA) where: Base-Base interactions energy: -1110.073 where: short stacking energy: -507.336 Base-Backbone interact. energy: -1.853 local terms energy: -617.583060 where: bonds (distance) C4'-P energy: -137.465 bonds (distance) P-C4' energy: -112.793 flat angles C4'-P-C4' energy: -143.248 flat angles P-C4'-P energy: -81.260 tors. eta vs tors. theta energy: -142.817 Dist. restrs. and SS energy: 95.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -1492.425757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.425757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.505854 (E_RNA) where: Base-Base interactions energy: -1059.052 where: short stacking energy: -488.863 Base-Backbone interact. energy: 2.964 local terms energy: -532.417019 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -108.011 flat angles P-C4'-P energy: -71.220 tors. eta vs tors. theta energy: -124.228 Dist. restrs. and SS energy: 96.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -1528.163756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.163756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.687410 (E_RNA) where: Base-Base interactions energy: -1102.726 where: short stacking energy: -480.112 Base-Backbone interact. energy: -1.403 local terms energy: -518.559026 where: bonds (distance) C4'-P energy: -102.488 bonds (distance) P-C4' energy: -107.032 flat angles C4'-P-C4' energy: -121.784 flat angles P-C4'-P energy: -65.171 tors. eta vs tors. theta energy: -122.084 Dist. restrs. and SS energy: 94.524 (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: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1187.790471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.790471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1295.626746 (E_RNA) where: Base-Base interactions energy: -836.040 where: short stacking energy: -395.529 Base-Backbone interact. energy: 0.744 local terms energy: -460.330456 where: bonds (distance) C4'-P energy: -90.114 bonds (distance) P-C4' energy: -113.526 flat angles C4'-P-C4' energy: -112.793 flat angles P-C4'-P energy: -51.016 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 107.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2173.019346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.019346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.433810 (E_RNA) where: Base-Base interactions energy: -1507.343 where: short stacking energy: -690.254 Base-Backbone interact. energy: -1.108 local terms energy: -738.982187 where: bonds (distance) C4'-P energy: -139.257 bonds (distance) P-C4' energy: -139.085 flat angles C4'-P-C4' energy: -159.323 flat angles P-C4'-P energy: -111.842 tors. eta vs tors. theta energy: -189.475 Dist. restrs. and SS energy: 74.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -2070.173199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.173199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.001124 (E_RNA) where: Base-Base interactions energy: -1449.987 where: short stacking energy: -635.202 Base-Backbone interact. energy: -1.855 local terms energy: -707.159544 where: bonds (distance) C4'-P energy: -129.732 bonds (distance) P-C4' energy: -141.172 flat angles C4'-P-C4' energy: -154.885 flat angles P-C4'-P energy: -103.863 tors. eta vs tors. theta energy: -177.507 Dist. restrs. and SS energy: 88.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -1956.550763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.550763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.000735 (E_RNA) where: Base-Base interactions energy: -1382.068 where: short stacking energy: -623.890 Base-Backbone interact. energy: -4.356 local terms energy: -649.576325 where: bonds (distance) C4'-P energy: -110.371 bonds (distance) P-C4' energy: -126.413 flat angles C4'-P-C4' energy: -154.870 flat angles P-C4'-P energy: -88.765 tors. eta vs tors. theta energy: -169.157 Dist. restrs. and SS energy: 79.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -1858.244408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.244408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.487638 (E_RNA) where: Base-Base interactions energy: -1319.219 where: short stacking energy: -593.988 Base-Backbone interact. energy: -2.679 local terms energy: -626.589506 where: bonds (distance) C4'-P energy: -122.110 bonds (distance) P-C4' energy: -117.961 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -84.363 tors. eta vs tors. theta energy: -161.767 Dist. restrs. and SS energy: 90.243 (S_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: 239 Temperature: 1.157143 Total energy: -1631.944172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.944172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.414208 (E_RNA) where: Base-Base interactions energy: -1117.934 where: short stacking energy: -519.676 Base-Backbone interact. energy: -2.720 local terms energy: -591.760096 where: bonds (distance) C4'-P energy: -110.349 bonds (distance) P-C4' energy: -134.523 flat angles C4'-P-C4' energy: -137.950 flat angles P-C4'-P energy: -66.022 tors. eta vs tors. theta energy: -142.916 Dist. restrs. and SS energy: 80.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -1498.090336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.090336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.101735 (E_RNA) where: Base-Base interactions energy: -1048.881 where: short stacking energy: -465.556 Base-Backbone interact. energy: -2.179 local terms energy: -537.041196 where: bonds (distance) C4'-P energy: -118.374 bonds (distance) P-C4' energy: -111.228 flat angles C4'-P-C4' energy: -114.113 flat angles P-C4'-P energy: -70.643 tors. eta vs tors. theta energy: -122.683 Dist. restrs. and SS energy: 90.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -1419.370029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.370029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.170470 (E_RNA) where: Base-Base interactions energy: -1009.631 where: short stacking energy: -465.572 Base-Backbone interact. energy: -2.150 local terms energy: -502.390076 where: bonds (distance) C4'-P energy: -93.455 bonds (distance) P-C4' energy: -114.593 flat angles C4'-P-C4' energy: -117.532 flat angles P-C4'-P energy: -62.077 tors. eta vs tors. theta energy: -114.733 Dist. restrs. and SS energy: 94.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1138.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.447311 (E_RNA) where: Base-Base interactions energy: -795.519 where: short stacking energy: -346.885 Base-Backbone interact. energy: 3.609 local terms energy: -453.538223 where: bonds (distance) C4'-P energy: -94.451 bonds (distance) P-C4' energy: -117.320 flat angles C4'-P-C4' energy: -103.618 flat angles P-C4'-P energy: -66.106 tors. eta vs tors. theta energy: -72.043 Dist. restrs. and SS energy: 106.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2153.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.022656 (E_RNA) where: Base-Base interactions energy: -1497.287 where: short stacking energy: -686.287 Base-Backbone interact. energy: -1.382 local terms energy: -736.353483 where: bonds (distance) C4'-P energy: -129.648 bonds (distance) P-C4' energy: -141.665 flat angles C4'-P-C4' energy: -156.753 flat angles P-C4'-P energy: -115.873 tors. eta vs tors. theta energy: -192.414 Dist. restrs. and SS energy: 81.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -2085.793530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.793530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.828937 (E_RNA) where: Base-Base interactions energy: -1465.397 where: short stacking energy: -671.292 Base-Backbone interact. energy: -1.651 local terms energy: -713.781408 where: bonds (distance) C4'-P energy: -140.722 bonds (distance) P-C4' energy: -141.029 flat angles C4'-P-C4' energy: -146.013 flat angles P-C4'-P energy: -100.761 tors. eta vs tors. theta energy: -185.256 Dist. restrs. and SS energy: 95.035 (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: 6 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -1959.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.279902 (E_RNA) where: Base-Base interactions energy: -1355.190 where: short stacking energy: -619.335 Base-Backbone interact. energy: -0.687 local terms energy: -691.402581 where: bonds (distance) C4'-P energy: -134.842 bonds (distance) P-C4' energy: -129.662 flat angles C4'-P-C4' energy: -150.115 flat angles P-C4'-P energy: -102.778 tors. eta vs tors. theta energy: -174.005 Dist. restrs. and SS energy: 87.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -1872.378940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.378940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.160184 (E_RNA) where: Base-Base interactions energy: -1307.533 where: short stacking energy: -564.925 Base-Backbone interact. energy: -2.419 local terms energy: -650.208249 where: bonds (distance) C4'-P energy: -125.825 bonds (distance) P-C4' energy: -122.627 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -89.883 tors. eta vs tors. theta energy: -166.191 Dist. restrs. and SS energy: 87.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -1616.989149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.989149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.462151 (E_RNA) where: Base-Base interactions energy: -1133.710 where: short stacking energy: -527.268 Base-Backbone interact. energy: -0.357 local terms energy: -577.394339 where: bonds (distance) C4'-P energy: -108.654 bonds (distance) P-C4' energy: -114.605 flat angles C4'-P-C4' energy: -133.731 flat angles P-C4'-P energy: -82.294 tors. eta vs tors. theta energy: -138.109 Dist. restrs. and SS energy: 94.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.221429 Total energy: -1530.217469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.217469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.236835 (E_RNA) where: Base-Base interactions energy: -1064.767 where: short stacking energy: -501.059 Base-Backbone interact. energy: 0.183 local terms energy: -554.652263 where: bonds (distance) C4'-P energy: -126.870 bonds (distance) P-C4' energy: -120.441 flat angles C4'-P-C4' energy: -119.596 flat angles P-C4'-P energy: -60.072 tors. eta vs tors. theta energy: -127.673 Dist. restrs. and SS energy: 89.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -1413.880109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.880109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.601210 (E_RNA) where: Base-Base interactions energy: -985.045 where: short stacking energy: -448.759 Base-Backbone interact. energy: -1.286 local terms energy: -510.269766 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -118.940 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -109.433 Dist. restrs. and SS energy: 82.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1163.914688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.914688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.130675 (E_RNA) where: Base-Base interactions energy: -798.848 where: short stacking energy: -349.754 Base-Backbone interact. energy: -3.122 local terms energy: -468.160787 where: bonds (distance) C4'-P energy: -102.934 bonds (distance) P-C4' energy: -126.535 flat angles C4'-P-C4' energy: -96.171 flat angles P-C4'-P energy: -78.852 tors. eta vs tors. theta energy: -63.669 Dist. restrs. and SS energy: 106.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2140.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.430306 (E_RNA) where: Base-Base interactions energy: -1467.462 where: short stacking energy: -663.407 Base-Backbone interact. energy: -2.643 local terms energy: -748.324724 where: bonds (distance) C4'-P energy: -143.829 bonds (distance) P-C4' energy: -139.661 flat angles C4'-P-C4' energy: -175.827 flat angles P-C4'-P energy: -95.234 tors. eta vs tors. theta energy: -193.773 Dist. restrs. and SS energy: 78.235 (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: 1 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -2080.495391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.495391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.593242 (E_RNA) where: Base-Base interactions energy: -1471.894 where: short stacking energy: -693.297 Base-Backbone interact. energy: -3.019 local terms energy: -703.680070 where: bonds (distance) C4'-P energy: -135.339 bonds (distance) P-C4' energy: -135.961 flat angles C4'-P-C4' energy: -144.912 flat angles P-C4'-P energy: -107.750 tors. eta vs tors. theta energy: -179.717 Dist. restrs. and SS energy: 98.098 (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: 241 Temperature: 1.028571 Total energy: -1918.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.180155 (E_RNA) where: Base-Base interactions energy: -1337.318 where: short stacking energy: -592.425 Base-Backbone interact. energy: -4.529 local terms energy: -664.332599 where: bonds (distance) C4'-P energy: -120.890 bonds (distance) P-C4' energy: -133.061 flat angles C4'-P-C4' energy: -135.789 flat angles P-C4'-P energy: -91.020 tors. eta vs tors. theta energy: -183.573 Dist. restrs. and SS energy: 87.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -1882.376330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.376330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.805127 (E_RNA) where: Base-Base interactions energy: -1294.788 where: short stacking energy: -583.843 Base-Backbone interact. energy: -2.083 local terms energy: -670.933501 where: bonds (distance) C4'-P energy: -136.735 bonds (distance) P-C4' energy: -134.145 flat angles C4'-P-C4' energy: -146.459 flat angles P-C4'-P energy: -89.362 tors. eta vs tors. theta energy: -164.233 Dist. restrs. and SS energy: 85.429 (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: 4 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -1630.288197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.288197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.941277 (E_RNA) where: Base-Base interactions energy: -1139.482 where: short stacking energy: -530.272 Base-Backbone interact. energy: -0.368 local terms energy: -580.090899 where: bonds (distance) C4'-P energy: -111.191 bonds (distance) P-C4' energy: -110.029 flat angles C4'-P-C4' energy: -124.199 flat angles P-C4'-P energy: -87.538 tors. eta vs tors. theta energy: -147.134 Dist. restrs. and SS energy: 89.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -1534.763349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.763349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.820102 (E_RNA) where: Base-Base interactions energy: -1094.145 where: short stacking energy: -526.337 Base-Backbone interact. energy: -1.574 local terms energy: -540.101642 where: bonds (distance) C4'-P energy: -97.898 bonds (distance) P-C4' energy: -117.412 flat angles C4'-P-C4' energy: -115.562 flat angles P-C4'-P energy: -63.458 tors. eta vs tors. theta energy: -145.771 Dist. restrs. and SS energy: 101.057 (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: 8 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -1453.747771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1453.747771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.058345 (E_RNA) where: Base-Base interactions energy: -1011.801 where: short stacking energy: -440.013 Base-Backbone interact. energy: -0.534 local terms energy: -546.723609 where: bonds (distance) C4'-P energy: -121.359 bonds (distance) P-C4' energy: -96.622 flat angles C4'-P-C4' energy: -120.747 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -130.075 Dist. restrs. and SS energy: 105.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1153.901553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.901553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.676213 (E_RNA) where: Base-Base interactions energy: -758.307 where: short stacking energy: -325.449 Base-Backbone interact. energy: -2.855 local terms energy: -493.514021 where: bonds (distance) C4'-P energy: -119.043 bonds (distance) P-C4' energy: -103.252 flat angles C4'-P-C4' energy: -128.784 flat angles P-C4'-P energy: -66.099 tors. eta vs tors. theta energy: -76.336 Dist. restrs. and SS energy: 100.775 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2190.937514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.937514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.115686 (E_RNA) where: Base-Base interactions energy: -1536.179 where: short stacking energy: -702.805 Base-Backbone interact. energy: -1.031 local terms energy: -729.905676 where: bonds (distance) C4'-P energy: -146.804 bonds (distance) P-C4' energy: -147.991 flat angles C4'-P-C4' energy: -153.237 flat angles P-C4'-P energy: -96.173 tors. eta vs tors. theta energy: -185.700 Dist. restrs. and SS energy: 76.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -2088.273190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.273190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.641339 (E_RNA) where: Base-Base interactions energy: -1466.169 where: short stacking energy: -670.792 Base-Backbone interact. energy: -2.016 local terms energy: -699.456911 where: bonds (distance) C4'-P energy: -137.142 bonds (distance) P-C4' energy: -123.666 flat angles C4'-P-C4' energy: -153.638 flat angles P-C4'-P energy: -96.093 tors. eta vs tors. theta energy: -188.918 Dist. restrs. and SS energy: 79.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -1962.036087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.036087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.377398 (E_RNA) where: Base-Base interactions energy: -1384.575 where: short stacking energy: -620.259 Base-Backbone interact. energy: 1.117 local terms energy: -656.918967 where: bonds (distance) C4'-P energy: -135.047 bonds (distance) P-C4' energy: -129.964 flat angles C4'-P-C4' energy: -141.852 flat angles P-C4'-P energy: -81.390 tors. eta vs tors. theta energy: -168.667 Dist. restrs. and SS energy: 78.341 (S_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: 242 Temperature: 1.092857 Total energy: -1794.750236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.750236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.138504 (E_RNA) where: Base-Base interactions energy: -1265.356 where: short stacking energy: -563.758 Base-Backbone interact. energy: -2.559 local terms energy: -616.224019 where: bonds (distance) C4'-P energy: -118.299 bonds (distance) P-C4' energy: -110.290 flat angles C4'-P-C4' energy: -129.467 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -170.705 Dist. restrs. and SS energy: 89.388 (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: 4 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -1646.780709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.780709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.246275 (E_RNA) where: Base-Base interactions energy: -1128.713 where: short stacking energy: -524.896 Base-Backbone interact. energy: 0.603 local terms energy: -602.135786 where: bonds (distance) C4'-P energy: -129.658 bonds (distance) P-C4' energy: -114.111 flat angles C4'-P-C4' energy: -128.681 flat angles P-C4'-P energy: -80.917 tors. eta vs tors. theta energy: -148.769 Dist. restrs. and SS energy: 83.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -1563.454239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.454239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.975159 (E_RNA) where: Base-Base interactions energy: -1086.564 where: short stacking energy: -490.454 Base-Backbone interact. energy: -2.546 local terms energy: -573.865291 where: bonds (distance) C4'-P energy: -119.600 bonds (distance) P-C4' energy: -136.251 flat angles C4'-P-C4' energy: -125.478 flat angles P-C4'-P energy: -61.042 tors. eta vs tors. theta energy: -131.494 Dist. restrs. and SS energy: 99.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -1443.952516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.952516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.646947 (E_RNA) where: Base-Base interactions energy: -1009.337 where: short stacking energy: -443.365 Base-Backbone interact. energy: 1.440 local terms energy: -542.749220 where: bonds (distance) C4'-P energy: -112.511 bonds (distance) P-C4' energy: -124.725 flat angles C4'-P-C4' energy: -115.427 flat angles P-C4'-P energy: -70.937 tors. eta vs tors. theta energy: -119.149 Dist. restrs. and SS energy: 106.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1212.613378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.613378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.904522 (E_RNA) where: Base-Base interactions energy: -858.249 where: short stacking energy: -394.590 Base-Backbone interact. energy: -0.435 local terms energy: -468.220786 where: bonds (distance) C4'-P energy: -101.159 bonds (distance) P-C4' energy: -110.148 flat angles C4'-P-C4' energy: -133.170 flat angles P-C4'-P energy: -51.731 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 114.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2203.762452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.762452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.939759 (E_RNA) where: Base-Base interactions energy: -1526.086 where: short stacking energy: -700.259 Base-Backbone interact. energy: -3.011 local terms energy: -746.842955 where: bonds (distance) C4'-P energy: -146.597 bonds (distance) P-C4' energy: -133.674 flat angles C4'-P-C4' energy: -161.149 flat angles P-C4'-P energy: -106.166 tors. eta vs tors. theta energy: -199.257 Dist. restrs. and SS energy: 72.177 (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: 1 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -2082.619500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.619500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.167518 (E_RNA) where: Base-Base interactions energy: -1461.658 where: short stacking energy: -670.214 Base-Backbone interact. energy: -2.891 local terms energy: -708.617550 where: bonds (distance) C4'-P energy: -128.376 bonds (distance) P-C4' energy: -134.008 flat angles C4'-P-C4' energy: -145.726 flat angles P-C4'-P energy: -102.783 tors. eta vs tors. theta energy: -197.725 Dist. restrs. and SS energy: 90.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -1944.456309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.456309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.240449 (E_RNA) where: Base-Base interactions energy: -1379.985 where: short stacking energy: -608.173 Base-Backbone interact. energy: -3.285 local terms energy: -640.970732 where: bonds (distance) C4'-P energy: -128.109 bonds (distance) P-C4' energy: -126.854 flat angles C4'-P-C4' energy: -145.247 flat angles P-C4'-P energy: -85.543 tors. eta vs tors. theta energy: -155.218 Dist. restrs. and SS energy: 79.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -1849.583977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.583977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.641169 (E_RNA) where: Base-Base interactions energy: -1276.645 where: short stacking energy: -582.970 Base-Backbone interact. energy: -0.683 local terms energy: -660.313691 where: bonds (distance) C4'-P energy: -106.937 bonds (distance) P-C4' energy: -137.426 flat angles C4'-P-C4' energy: -157.448 flat angles P-C4'-P energy: -87.063 tors. eta vs tors. theta energy: -171.440 Dist. restrs. and SS energy: 88.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -1631.370790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.370790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.151461 (E_RNA) where: Base-Base interactions energy: -1106.452 where: short stacking energy: -506.735 Base-Backbone interact. energy: -2.926 local terms energy: -608.774210 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -147.999 flat angles C4'-P-C4' energy: -130.766 flat angles P-C4'-P energy: -80.192 tors. eta vs tors. theta energy: -147.016 Dist. restrs. and SS energy: 86.781 (S_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: 243 Temperature: 1.221429 Total energy: -1502.663120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.663120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.303626 (E_RNA) where: Base-Base interactions energy: -1050.386 where: short stacking energy: -465.692 Base-Backbone interact. energy: -0.023 local terms energy: -542.895449 where: bonds (distance) C4'-P energy: -113.021 bonds (distance) P-C4' energy: -107.961 flat angles C4'-P-C4' energy: -126.989 flat angles P-C4'-P energy: -79.565 tors. eta vs tors. theta energy: -115.361 Dist. restrs. and SS energy: 90.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -1508.363024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.363024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.378784 (E_RNA) where: Base-Base interactions energy: -1044.857 where: short stacking energy: -476.919 Base-Backbone interact. energy: -1.044 local terms energy: -550.478367 where: bonds (distance) C4'-P energy: -113.439 bonds (distance) P-C4' energy: -119.063 flat angles C4'-P-C4' energy: -124.927 flat angles P-C4'-P energy: -62.306 tors. eta vs tors. theta energy: -130.743 Dist. restrs. and SS energy: 88.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1172.106333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.106333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.622495 (E_RNA) where: Base-Base interactions energy: -807.206 where: short stacking energy: -323.231 Base-Backbone interact. energy: -0.822 local terms energy: -469.594585 where: bonds (distance) C4'-P energy: -110.092 bonds (distance) P-C4' energy: -113.182 flat angles C4'-P-C4' energy: -104.362 flat angles P-C4'-P energy: -74.929 tors. eta vs tors. theta energy: -67.030 Dist. restrs. and SS energy: 105.516 (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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2160.975178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.975178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.420169 (E_RNA) where: Base-Base interactions energy: -1471.482 where: short stacking energy: -671.156 Base-Backbone interact. energy: -2.332 local terms energy: -756.606682 where: bonds (distance) C4'-P energy: -151.065 bonds (distance) P-C4' energy: -137.799 flat angles C4'-P-C4' energy: -167.041 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -191.348 Dist. restrs. and SS energy: 69.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -2077.335024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.335024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.950655 (E_RNA) where: Base-Base interactions energy: -1441.512 where: short stacking energy: -653.455 Base-Backbone interact. energy: -0.659 local terms energy: -725.780192 where: bonds (distance) C4'-P energy: -134.294 bonds (distance) P-C4' energy: -141.968 flat angles C4'-P-C4' energy: -157.621 flat angles P-C4'-P energy: -96.349 tors. eta vs tors. theta energy: -195.549 Dist. restrs. and SS energy: 90.616 (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: 6 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -1903.745866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.745866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.988890 (E_RNA) where: Base-Base interactions energy: -1328.787 where: short stacking energy: -601.160 Base-Backbone interact. energy: -3.547 local terms energy: -650.655390 where: bonds (distance) C4'-P energy: -120.425 bonds (distance) P-C4' energy: -126.139 flat angles C4'-P-C4' energy: -137.925 flat angles P-C4'-P energy: -102.006 tors. eta vs tors. theta energy: -164.161 Dist. restrs. and SS energy: 79.243 (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: 5 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -1840.727062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.727062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.174742 (E_RNA) where: Base-Base interactions energy: -1272.202 where: short stacking energy: -612.341 Base-Backbone interact. energy: -2.981 local terms energy: -654.991258 where: bonds (distance) C4'-P energy: -121.527 bonds (distance) P-C4' energy: -131.137 flat angles C4'-P-C4' energy: -142.776 flat angles P-C4'-P energy: -91.209 tors. eta vs tors. theta energy: -168.342 Dist. restrs. and SS energy: 89.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -1624.658315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.658315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.601977 (E_RNA) where: Base-Base interactions energy: -1101.003 where: short stacking energy: -517.247 Base-Backbone interact. energy: 5.258 local terms energy: -619.857519 where: bonds (distance) C4'-P energy: -116.584 bonds (distance) P-C4' energy: -141.967 flat angles C4'-P-C4' energy: -144.524 flat angles P-C4'-P energy: -77.993 tors. eta vs tors. theta energy: -138.790 Dist. restrs. and SS energy: 90.944 (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: 8 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -1539.266413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.266413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.424723 (E_RNA) where: Base-Base interactions energy: -1048.404 where: short stacking energy: -464.787 Base-Backbone interact. energy: 0.615 local terms energy: -576.636167 where: bonds (distance) C4'-P energy: -123.625 bonds (distance) P-C4' energy: -134.474 flat angles C4'-P-C4' energy: -126.528 flat angles P-C4'-P energy: -67.536 tors. eta vs tors. theta energy: -124.474 Dist. restrs. and SS energy: 85.158 (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: 2 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -1406.566133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.566133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.329832 (E_RNA) where: Base-Base interactions energy: -1003.009 where: short stacking energy: -449.359 Base-Backbone interact. energy: 0.768 local terms energy: -507.088721 where: bonds (distance) C4'-P energy: -93.147 bonds (distance) P-C4' energy: -101.369 flat angles C4'-P-C4' energy: -142.688 flat angles P-C4'-P energy: -44.675 tors. eta vs tors. theta energy: -125.209 Dist. restrs. and SS energy: 102.764 (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: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1067.842108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.842108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.227667 (E_RNA) where: Base-Base interactions energy: -717.703 where: short stacking energy: -311.830 Base-Backbone interact. energy: 0.735 local terms energy: -470.259890 where: bonds (distance) C4'-P energy: -108.952 bonds (distance) P-C4' energy: -124.325 flat angles C4'-P-C4' energy: -119.464 flat angles P-C4'-P energy: -53.559 tors. eta vs tors. theta energy: -63.960 Dist. restrs. and SS energy: 119.386 (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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2178.593745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.593745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.437788 (E_RNA) where: Base-Base interactions energy: -1527.047 where: short stacking energy: -676.936 Base-Backbone interact. energy: -1.074 local terms energy: -726.316311 where: bonds (distance) C4'-P energy: -145.363 bonds (distance) P-C4' energy: -133.419 flat angles C4'-P-C4' energy: -152.451 flat angles P-C4'-P energy: -98.279 tors. eta vs tors. theta energy: -196.805 Dist. restrs. and SS energy: 75.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -2073.283185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.283185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.116420 (E_RNA) where: Base-Base interactions energy: -1439.487 where: short stacking energy: -655.349 Base-Backbone interact. energy: -3.289 local terms energy: -712.340103 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -141.059 flat angles C4'-P-C4' energy: -149.130 flat angles P-C4'-P energy: -99.366 tors. eta vs tors. theta energy: -188.076 Dist. restrs. and SS energy: 81.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -1890.881547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.881547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.378642 (E_RNA) where: Base-Base interactions energy: -1317.263 where: short stacking energy: -601.650 Base-Backbone interact. energy: -5.386 local terms energy: -645.729774 where: bonds (distance) C4'-P energy: -115.691 bonds (distance) P-C4' energy: -131.760 flat angles C4'-P-C4' energy: -137.557 flat angles P-C4'-P energy: -104.413 tors. eta vs tors. theta energy: -156.309 Dist. restrs. and SS energy: 77.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -1823.541128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.541128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.784001 (E_RNA) where: Base-Base interactions energy: -1263.577 where: short stacking energy: -585.813 Base-Backbone interact. energy: -0.430 local terms energy: -646.776978 where: bonds (distance) C4'-P energy: -122.064 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -137.232 flat angles P-C4'-P energy: -85.888 tors. eta vs tors. theta energy: -165.072 Dist. restrs. and SS energy: 87.243 (S_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: 245 Temperature: 1.157143 Total energy: -1644.185685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.185685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.578137 (E_RNA) where: Base-Base interactions energy: -1106.644 where: short stacking energy: -521.052 Base-Backbone interact. energy: -0.040 local terms energy: -619.894613 where: bonds (distance) C4'-P energy: -114.003 bonds (distance) P-C4' energy: -129.506 flat angles C4'-P-C4' energy: -134.506 flat angles P-C4'-P energy: -81.902 tors. eta vs tors. theta energy: -159.977 Dist. restrs. and SS energy: 82.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -1516.311616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.311616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.271552 (E_RNA) where: Base-Base interactions energy: -1042.778 where: short stacking energy: -473.413 Base-Backbone interact. energy: 4.395 local terms energy: -564.888661 where: bonds (distance) C4'-P energy: -117.833 bonds (distance) P-C4' energy: -120.700 flat angles C4'-P-C4' energy: -122.623 flat angles P-C4'-P energy: -67.088 tors. eta vs tors. theta energy: -136.644 Dist. restrs. and SS energy: 86.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -1437.037735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.037735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.537941 (E_RNA) where: Base-Base interactions energy: -1010.031 where: short stacking energy: -412.833 Base-Backbone interact. energy: 3.729 local terms energy: -514.236021 where: bonds (distance) C4'-P energy: -115.864 bonds (distance) P-C4' energy: -93.509 flat angles C4'-P-C4' energy: -120.545 flat angles P-C4'-P energy: -66.781 tors. eta vs tors. theta energy: -117.536 Dist. restrs. and SS energy: 83.500 (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: 245 Temperature: 1.350000 Total energy: -1074.645031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.645031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1182.910791 (E_RNA) where: Base-Base interactions energy: -760.880 where: short stacking energy: -339.169 Base-Backbone interact. energy: -1.392 local terms energy: -420.638557 where: bonds (distance) C4'-P energy: -82.585 bonds (distance) P-C4' energy: -125.504 flat angles C4'-P-C4' energy: -96.792 flat angles P-C4'-P energy: -43.642 tors. eta vs tors. theta energy: -72.116 Dist. restrs. and SS energy: 108.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2208.446374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.446374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.049064 (E_RNA) where: Base-Base interactions energy: -1545.394 where: short stacking energy: -705.338 Base-Backbone interact. energy: -2.322 local terms energy: -729.333527 where: bonds (distance) C4'-P energy: -131.715 bonds (distance) P-C4' energy: -133.116 flat angles C4'-P-C4' energy: -159.289 flat angles P-C4'-P energy: -104.818 tors. eta vs tors. theta energy: -200.395 Dist. restrs. and SS energy: 68.603 (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: 1 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -2052.772514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.772514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.770972 (E_RNA) where: Base-Base interactions energy: -1439.171 where: short stacking energy: -629.239 Base-Backbone interact. energy: -1.387 local terms energy: -698.212860 where: bonds (distance) C4'-P energy: -137.106 bonds (distance) P-C4' energy: -135.164 flat angles C4'-P-C4' energy: -149.501 flat angles P-C4'-P energy: -92.653 tors. eta vs tors. theta energy: -183.789 Dist. restrs. and SS energy: 85.998 (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: 6 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -1903.974523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.974523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.826926 (E_RNA) where: Base-Base interactions energy: -1323.802 where: short stacking energy: -574.792 Base-Backbone interact. energy: -3.519 local terms energy: -657.505132 where: bonds (distance) C4'-P energy: -125.297 bonds (distance) P-C4' energy: -140.868 flat angles C4'-P-C4' energy: -141.054 flat angles P-C4'-P energy: -97.634 tors. eta vs tors. theta energy: -152.652 Dist. restrs. and SS energy: 80.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -1790.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.979084 (E_RNA) where: Base-Base interactions energy: -1214.973 where: short stacking energy: -534.578 Base-Backbone interact. energy: -3.169 local terms energy: -662.836589 where: bonds (distance) C4'-P energy: -123.880 bonds (distance) P-C4' energy: -144.525 flat angles C4'-P-C4' energy: -143.148 flat angles P-C4'-P energy: -91.786 tors. eta vs tors. theta energy: -159.498 Dist. restrs. and SS energy: 90.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -1667.057398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.057398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.802096 (E_RNA) where: Base-Base interactions energy: -1155.084 where: short stacking energy: -530.926 Base-Backbone interact. energy: -1.185 local terms energy: -595.532789 where: bonds (distance) C4'-P energy: -124.184 bonds (distance) P-C4' energy: -125.791 flat angles C4'-P-C4' energy: -137.627 flat angles P-C4'-P energy: -59.477 tors. eta vs tors. theta energy: -148.454 Dist. restrs. and SS energy: 84.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -1576.357872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.357872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.740155 (E_RNA) where: Base-Base interactions energy: -1081.439 where: short stacking energy: -471.220 Base-Backbone interact. energy: -0.972 local terms energy: -594.329236 where: bonds (distance) C4'-P energy: -116.355 bonds (distance) P-C4' energy: -127.406 flat angles C4'-P-C4' energy: -126.955 flat angles P-C4'-P energy: -93.177 tors. eta vs tors. theta energy: -130.437 Dist. restrs. and SS energy: 100.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -1437.191749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.191749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.301987 (E_RNA) where: Base-Base interactions energy: -1010.414 where: short stacking energy: -449.495 Base-Backbone interact. energy: -2.164 local terms energy: -525.724073 where: bonds (distance) C4'-P energy: -127.272 bonds (distance) P-C4' energy: -101.693 flat angles C4'-P-C4' energy: -111.385 flat angles P-C4'-P energy: -62.645 tors. eta vs tors. theta energy: -122.729 Dist. restrs. and SS energy: 101.110 (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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1053.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.978966 (E_RNA) where: Base-Base interactions energy: -704.447 where: short stacking energy: -334.099 Base-Backbone interact. energy: -0.396 local terms energy: -470.136174 where: bonds (distance) C4'-P energy: -111.521 bonds (distance) P-C4' energy: -107.687 flat angles C4'-P-C4' energy: -111.929 flat angles P-C4'-P energy: -70.733 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 121.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2211.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.933217 (E_RNA) where: Base-Base interactions energy: -1538.177 where: short stacking energy: -701.383 Base-Backbone interact. energy: -0.310 local terms energy: -744.446697 where: bonds (distance) C4'-P energy: -139.486 bonds (distance) P-C4' energy: -143.822 flat angles C4'-P-C4' energy: -162.785 flat angles P-C4'-P energy: -97.267 tors. eta vs tors. theta energy: -201.086 Dist. restrs. and SS energy: 71.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -2068.298953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.298953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.783673 (E_RNA) where: Base-Base interactions energy: -1447.073 where: short stacking energy: -671.317 Base-Backbone interact. energy: 1.333 local terms energy: -702.043131 where: bonds (distance) C4'-P energy: -135.569 bonds (distance) P-C4' energy: -133.619 flat angles C4'-P-C4' energy: -153.753 flat angles P-C4'-P energy: -95.306 tors. eta vs tors. theta energy: -183.796 Dist. restrs. and SS energy: 79.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -1872.623436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.623436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.873218 (E_RNA) where: Base-Base interactions energy: -1303.251 where: short stacking energy: -573.450 Base-Backbone interact. energy: 2.171 local terms energy: -652.792455 where: bonds (distance) C4'-P energy: -143.519 bonds (distance) P-C4' energy: -137.028 flat angles C4'-P-C4' energy: -132.769 flat angles P-C4'-P energy: -92.910 tors. eta vs tors. theta energy: -146.566 Dist. restrs. and SS energy: 81.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -1798.434156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.434156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.147374 (E_RNA) where: Base-Base interactions energy: -1249.401 where: short stacking energy: -567.419 Base-Backbone interact. energy: -0.461 local terms energy: -640.285152 where: bonds (distance) C4'-P energy: -129.349 bonds (distance) P-C4' energy: -126.333 flat angles C4'-P-C4' energy: -145.119 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -163.513 Dist. restrs. and SS energy: 91.713 (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: 4 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -1685.968336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.968336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.669324 (E_RNA) where: Base-Base interactions energy: -1176.255 where: short stacking energy: -541.549 Base-Backbone interact. energy: -4.059 local terms energy: -597.355905 where: bonds (distance) C4'-P energy: -102.174 bonds (distance) P-C4' energy: -127.337 flat angles C4'-P-C4' energy: -129.524 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -151.873 Dist. restrs. and SS energy: 91.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -1557.398333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.860713 (E_RNA) where: Base-Base interactions energy: -1073.116 where: short stacking energy: -491.353 Base-Backbone interact. energy: 0.981 local terms energy: -569.725766 where: bonds (distance) C4'-P energy: -113.006 bonds (distance) P-C4' energy: -121.188 flat angles C4'-P-C4' energy: -121.788 flat angles P-C4'-P energy: -89.618 tors. eta vs tors. theta energy: -124.126 Dist. restrs. and SS energy: 84.462 (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: 8 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -1454.927845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.927845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.360511 (E_RNA) where: Base-Base interactions energy: -988.433 where: short stacking energy: -411.196 Base-Backbone interact. energy: -0.539 local terms energy: -550.388190 where: bonds (distance) C4'-P energy: -111.827 bonds (distance) P-C4' energy: -115.068 flat angles C4'-P-C4' energy: -123.605 flat angles P-C4'-P energy: -86.459 tors. eta vs tors. theta energy: -113.429 Dist. restrs. and SS energy: 84.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1178.484103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.484103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.250561 (E_RNA) where: Base-Base interactions energy: -821.647 where: short stacking energy: -372.883 Base-Backbone interact. energy: -1.515 local terms energy: -469.088583 where: bonds (distance) C4'-P energy: -97.325 bonds (distance) P-C4' energy: -116.993 flat angles C4'-P-C4' energy: -111.378 flat angles P-C4'-P energy: -53.828 tors. eta vs tors. theta energy: -89.565 Dist. restrs. and SS energy: 113.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2227.706900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.706900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.408138 (E_RNA) where: Base-Base interactions energy: -1541.285 where: short stacking energy: -707.563 Base-Backbone interact. energy: -2.149 local terms energy: -756.974831 where: bonds (distance) C4'-P energy: -134.590 bonds (distance) P-C4' energy: -148.942 flat angles C4'-P-C4' energy: -163.688 flat angles P-C4'-P energy: -110.119 tors. eta vs tors. theta energy: -199.636 Dist. restrs. and SS energy: 72.701 (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: 1 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -2073.253498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.253498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.889907 (E_RNA) where: Base-Base interactions energy: -1435.533 where: short stacking energy: -652.641 Base-Backbone interact. energy: 0.799 local terms energy: -718.155896 where: bonds (distance) C4'-P energy: -124.712 bonds (distance) P-C4' energy: -148.587 flat angles C4'-P-C4' energy: -154.727 flat angles P-C4'-P energy: -107.897 tors. eta vs tors. theta energy: -182.233 Dist. restrs. and SS energy: 79.636 (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: 5 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -1885.802672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.802672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.660554 (E_RNA) where: Base-Base interactions energy: -1324.956 where: short stacking energy: -601.969 Base-Backbone interact. energy: -2.713 local terms energy: -643.991192 where: bonds (distance) C4'-P energy: -118.006 bonds (distance) P-C4' energy: -140.894 flat angles C4'-P-C4' energy: -143.577 flat angles P-C4'-P energy: -76.351 tors. eta vs tors. theta energy: -165.163 Dist. restrs. and SS energy: 85.858 (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: 6 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -1813.111214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.111214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.564216 (E_RNA) where: Base-Base interactions energy: -1247.876 where: short stacking energy: -579.704 Base-Backbone interact. energy: -0.015 local terms energy: -642.673225 where: bonds (distance) C4'-P energy: -132.756 bonds (distance) P-C4' energy: -127.708 flat angles C4'-P-C4' energy: -134.274 flat angles P-C4'-P energy: -83.331 tors. eta vs tors. theta energy: -164.605 Dist. restrs. and SS energy: 77.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -1708.659641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.659641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.258766 (E_RNA) where: Base-Base interactions energy: -1152.103 where: short stacking energy: -535.448 Base-Backbone interact. energy: -1.150 local terms energy: -655.005557 where: bonds (distance) C4'-P energy: -115.155 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -150.828 flat angles P-C4'-P energy: -90.465 tors. eta vs tors. theta energy: -156.614 Dist. restrs. and SS energy: 99.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -1514.111775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.111775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.249421 (E_RNA) where: Base-Base interactions energy: -1063.892 where: short stacking energy: -474.596 Base-Backbone interact. energy: 0.158 local terms energy: -533.516355 where: bonds (distance) C4'-P energy: -99.937 bonds (distance) P-C4' energy: -109.604 flat angles C4'-P-C4' energy: -124.843 flat angles P-C4'-P energy: -72.949 tors. eta vs tors. theta energy: -126.183 Dist. restrs. and SS energy: 83.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -1448.383667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.383667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.723165 (E_RNA) where: Base-Base interactions energy: -1021.469 where: short stacking energy: -457.542 Base-Backbone interact. energy: 2.818 local terms energy: -511.072782 where: bonds (distance) C4'-P energy: -116.547 bonds (distance) P-C4' energy: -108.435 flat angles C4'-P-C4' energy: -114.288 flat angles P-C4'-P energy: -54.949 tors. eta vs tors. theta energy: -116.854 Dist. restrs. and SS energy: 81.339 (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: 248 Temperature: 1.350000 Total energy: -1148.989170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.989170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.993612 (E_RNA) where: Base-Base interactions energy: -780.479 where: short stacking energy: -353.371 Base-Backbone interact. energy: 0.349 local terms energy: -488.864302 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -130.537 flat angles C4'-P-C4' energy: -102.404 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -69.655 Dist. restrs. and SS energy: 120.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2200.102268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.102268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.174318 (E_RNA) where: Base-Base interactions energy: -1522.568 where: short stacking energy: -678.845 Base-Backbone interact. energy: -3.257 local terms energy: -743.349490 where: bonds (distance) C4'-P energy: -125.822 bonds (distance) P-C4' energy: -156.453 flat angles C4'-P-C4' energy: -164.645 flat angles P-C4'-P energy: -99.128 tors. eta vs tors. theta energy: -197.302 Dist. restrs. and SS energy: 69.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -2105.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.635909 (E_RNA) where: Base-Base interactions energy: -1466.132 where: short stacking energy: -666.480 Base-Backbone interact. energy: -4.647 local terms energy: -711.856691 where: bonds (distance) C4'-P energy: -143.214 bonds (distance) P-C4' energy: -140.753 flat angles C4'-P-C4' energy: -143.887 flat angles P-C4'-P energy: -90.013 tors. eta vs tors. theta energy: -193.990 Dist. restrs. and SS energy: 77.007 (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: 5 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -1831.595950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.595950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.956493 (E_RNA) where: Base-Base interactions energy: -1252.854 where: short stacking energy: -584.147 Base-Backbone interact. energy: -1.851 local terms energy: -662.251720 where: bonds (distance) C4'-P energy: -126.979 bonds (distance) P-C4' energy: -142.166 flat angles C4'-P-C4' energy: -139.177 flat angles P-C4'-P energy: -86.695 tors. eta vs tors. theta energy: -167.234 Dist. restrs. and SS energy: 85.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -1848.044782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.044782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.137949 (E_RNA) where: Base-Base interactions energy: -1301.295 where: short stacking energy: -602.465 Base-Backbone interact. energy: 3.737 local terms energy: -624.579282 where: bonds (distance) C4'-P energy: -132.896 bonds (distance) P-C4' energy: -140.737 flat angles C4'-P-C4' energy: -111.239 flat angles P-C4'-P energy: -74.350 tors. eta vs tors. theta energy: -165.358 Dist. restrs. and SS energy: 74.093 (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: 4 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -1676.770560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.770560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.171636 (E_RNA) where: Base-Base interactions energy: -1152.795 where: short stacking energy: -545.337 Base-Backbone interact. energy: -2.439 local terms energy: -609.937615 where: bonds (distance) C4'-P energy: -119.605 bonds (distance) P-C4' energy: -114.865 flat angles C4'-P-C4' energy: -132.850 flat angles P-C4'-P energy: -90.323 tors. eta vs tors. theta energy: -152.295 Dist. restrs. and SS energy: 88.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -1590.865795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.865795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.036893 (E_RNA) where: Base-Base interactions energy: -1083.746 where: short stacking energy: -508.251 Base-Backbone interact. energy: 1.192 local terms energy: -592.482593 where: bonds (distance) C4'-P energy: -122.412 bonds (distance) P-C4' energy: -136.536 flat angles C4'-P-C4' energy: -122.584 flat angles P-C4'-P energy: -68.135 tors. eta vs tors. theta energy: -142.815 Dist. restrs. and SS energy: 84.171 (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: 8 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -1504.319632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.319632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.919924 (E_RNA) where: Base-Base interactions energy: -1065.269 where: short stacking energy: -459.522 Base-Backbone interact. energy: -3.725 local terms energy: -531.926363 where: bonds (distance) C4'-P energy: -106.162 bonds (distance) P-C4' energy: -125.626 flat angles C4'-P-C4' energy: -109.164 flat angles P-C4'-P energy: -71.774 tors. eta vs tors. theta energy: -119.200 Dist. restrs. and SS energy: 96.600 (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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1272.445928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.445928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.058288 (E_RNA) where: Base-Base interactions energy: -908.568 where: short stacking energy: -404.945 Base-Backbone interact. energy: -1.299 local terms energy: -482.191146 where: bonds (distance) C4'-P energy: -111.273 bonds (distance) P-C4' energy: -113.738 flat angles C4'-P-C4' energy: -115.036 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 119.612 (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: 250 Temperature: 0.900000 Total energy: -2179.340023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.340023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.888291 (E_RNA) where: Base-Base interactions energy: -1518.162 where: short stacking energy: -684.107 Base-Backbone interact. energy: -2.235 local terms energy: -730.491761 where: bonds (distance) C4'-P energy: -145.287 bonds (distance) P-C4' energy: -138.402 flat angles C4'-P-C4' energy: -161.316 flat angles P-C4'-P energy: -101.211 tors. eta vs tors. theta energy: -184.276 Dist. restrs. and SS energy: 71.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -2057.963216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.963216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.698985 (E_RNA) where: Base-Base interactions energy: -1412.275 where: short stacking energy: -630.813 Base-Backbone interact. energy: -1.394 local terms energy: -728.029692 where: bonds (distance) C4'-P energy: -128.347 bonds (distance) P-C4' energy: -151.564 flat angles C4'-P-C4' energy: -150.661 flat angles P-C4'-P energy: -103.803 tors. eta vs tors. theta energy: -193.654 Dist. restrs. and SS energy: 83.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -1868.258712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.258712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.886256 (E_RNA) where: Base-Base interactions energy: -1320.501 where: short stacking energy: -590.593 Base-Backbone interact. energy: -3.120 local terms energy: -618.265618 where: bonds (distance) C4'-P energy: -124.209 bonds (distance) P-C4' energy: -117.338 flat angles C4'-P-C4' energy: -132.721 flat angles P-C4'-P energy: -80.439 tors. eta vs tors. theta energy: -163.558 Dist. restrs. and SS energy: 73.628 (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: 5 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -1826.574481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.574481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.808463 (E_RNA) where: Base-Base interactions energy: -1277.041 where: short stacking energy: -576.082 Base-Backbone interact. energy: 1.616 local terms energy: -629.383152 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -132.552 flat angles C4'-P-C4' energy: -139.772 flat angles P-C4'-P energy: -70.530 tors. eta vs tors. theta energy: -161.038 Dist. restrs. and SS energy: 78.234 (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: 4 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -1679.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.766577 (E_RNA) where: Base-Base interactions energy: -1144.442 where: short stacking energy: -528.459 Base-Backbone interact. energy: 5.902 local terms energy: -626.226380 where: bonds (distance) C4'-P energy: -125.414 bonds (distance) P-C4' energy: -143.831 flat angles C4'-P-C4' energy: -111.973 flat angles P-C4'-P energy: -84.287 tors. eta vs tors. theta energy: -160.722 Dist. restrs. and SS energy: 84.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -1574.106129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.106129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.753092 (E_RNA) where: Base-Base interactions energy: -1098.483 where: short stacking energy: -484.727 Base-Backbone interact. energy: 2.306 local terms energy: -564.576278 where: bonds (distance) C4'-P energy: -123.095 bonds (distance) P-C4' energy: -112.555 flat angles C4'-P-C4' energy: -120.951 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -137.436 Dist. restrs. and SS energy: 86.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -1410.957279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1410.957279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.537461 (E_RNA) where: Base-Base interactions energy: -1011.490 where: short stacking energy: -437.797 Base-Backbone interact. energy: -0.166 local terms energy: -511.881626 where: bonds (distance) C4'-P energy: -111.086 bonds (distance) P-C4' energy: -111.159 flat angles C4'-P-C4' energy: -97.468 flat angles P-C4'-P energy: -79.765 tors. eta vs tors. theta energy: -112.403 Dist. restrs. and SS energy: 112.580 (S_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: 250 Temperature: 1.350000 Total energy: -1236.052955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.052955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.882977 (E_RNA) where: Base-Base interactions energy: -867.985 where: short stacking energy: -399.343 Base-Backbone interact. energy: -2.090 local terms energy: -469.807024 where: bonds (distance) C4'-P energy: -89.246 bonds (distance) P-C4' energy: -117.879 flat angles C4'-P-C4' energy: -131.554 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -77.412 Dist. restrs. and SS energy: 103.830 (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: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2168.949523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.949523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.484233 (E_RNA) where: Base-Base interactions energy: -1508.896 where: short stacking energy: -666.732 Base-Backbone interact. energy: -1.580 local terms energy: -728.007301 where: bonds (distance) C4'-P energy: -135.438 bonds (distance) P-C4' energy: -146.368 flat angles C4'-P-C4' energy: -168.671 flat angles P-C4'-P energy: -97.447 tors. eta vs tors. theta energy: -180.084 Dist. restrs. and SS energy: 69.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -2075.976749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.976749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.246268 (E_RNA) where: Base-Base interactions energy: -1444.557 where: short stacking energy: -654.820 Base-Backbone interact. energy: 2.200 local terms energy: -711.888959 where: bonds (distance) C4'-P energy: -137.956 bonds (distance) P-C4' energy: -142.463 flat angles C4'-P-C4' energy: -154.337 flat angles P-C4'-P energy: -94.211 tors. eta vs tors. theta energy: -182.921 Dist. restrs. and SS energy: 78.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -1928.154796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.154796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.941174 (E_RNA) where: Base-Base interactions energy: -1313.103 where: short stacking energy: -606.223 Base-Backbone interact. energy: -1.228 local terms energy: -690.610422 where: bonds (distance) C4'-P energy: -139.631 bonds (distance) P-C4' energy: -145.545 flat angles C4'-P-C4' energy: -152.150 flat angles P-C4'-P energy: -92.964 tors. eta vs tors. theta energy: -160.321 Dist. restrs. and SS energy: 76.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -1829.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.010432 (E_RNA) where: Base-Base interactions energy: -1263.541 where: short stacking energy: -567.615 Base-Backbone interact. energy: -2.470 local terms energy: -643.999051 where: bonds (distance) C4'-P energy: -134.314 bonds (distance) P-C4' energy: -130.998 flat angles C4'-P-C4' energy: -130.552 flat angles P-C4'-P energy: -94.829 tors. eta vs tors. theta energy: -153.307 Dist. restrs. and SS energy: 80.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -1665.263969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.263969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.932871 (E_RNA) where: Base-Base interactions energy: -1131.823 where: short stacking energy: -503.830 Base-Backbone interact. energy: -3.765 local terms energy: -608.345285 where: bonds (distance) C4'-P energy: -120.340 bonds (distance) P-C4' energy: -103.685 flat angles C4'-P-C4' energy: -135.359 flat angles P-C4'-P energy: -95.469 tors. eta vs tors. theta energy: -153.492 Dist. restrs. and SS energy: 78.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -1564.988314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.988314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.384034 (E_RNA) where: Base-Base interactions energy: -1102.239 where: short stacking energy: -504.071 Base-Backbone interact. energy: 1.519 local terms energy: -557.664008 where: bonds (distance) C4'-P energy: -119.421 bonds (distance) P-C4' energy: -107.350 flat angles C4'-P-C4' energy: -130.847 flat angles P-C4'-P energy: -60.999 tors. eta vs tors. theta energy: -139.047 Dist. restrs. and SS energy: 93.396 (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: 8 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -1374.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.580996 (E_RNA) where: Base-Base interactions energy: -995.910 where: short stacking energy: -433.646 Base-Backbone interact. energy: 0.054 local terms energy: -479.724829 where: bonds (distance) C4'-P energy: -105.323 bonds (distance) P-C4' energy: -97.354 flat angles C4'-P-C4' energy: -105.286 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -109.865 Dist. restrs. and SS energy: 101.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1139.164297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.164297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.436081 (E_RNA) where: Base-Base interactions energy: -804.605 where: short stacking energy: -376.245 Base-Backbone interact. energy: 2.319 local terms energy: -470.150271 where: bonds (distance) C4'-P energy: -105.693 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -107.208 flat angles P-C4'-P energy: -60.497 tors. eta vs tors. theta energy: -70.517 Dist. restrs. and SS energy: 133.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2193.229995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.229995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.084934 (E_RNA) where: Base-Base interactions energy: -1541.392 where: short stacking energy: -672.127 Base-Backbone interact. energy: -3.298 local terms energy: -724.394128 where: bonds (distance) C4'-P energy: -135.459 bonds (distance) P-C4' energy: -153.849 flat angles C4'-P-C4' energy: -151.913 flat angles P-C4'-P energy: -88.119 tors. eta vs tors. theta energy: -195.055 Dist. restrs. and SS energy: 75.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -2097.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.962577 (E_RNA) where: Base-Base interactions energy: -1476.209 where: short stacking energy: -656.756 Base-Backbone interact. energy: -3.493 local terms energy: -705.261052 where: bonds (distance) C4'-P energy: -136.416 bonds (distance) P-C4' energy: -145.460 flat angles C4'-P-C4' energy: -137.283 flat angles P-C4'-P energy: -95.022 tors. eta vs tors. theta energy: -191.080 Dist. restrs. and SS energy: 87.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -1909.344938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.344938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.658440 (E_RNA) where: Base-Base interactions energy: -1334.888 where: short stacking energy: -613.940 Base-Backbone interact. energy: -5.682 local terms energy: -647.088749 where: bonds (distance) C4'-P energy: -124.730 bonds (distance) P-C4' energy: -126.881 flat angles C4'-P-C4' energy: -135.684 flat angles P-C4'-P energy: -92.953 tors. eta vs tors. theta energy: -166.841 Dist. restrs. and SS energy: 78.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -1870.468329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.468329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.914584 (E_RNA) where: Base-Base interactions energy: -1295.988 where: short stacking energy: -597.006 Base-Backbone interact. energy: -3.204 local terms energy: -654.723092 where: bonds (distance) C4'-P energy: -115.247 bonds (distance) P-C4' energy: -124.781 flat angles C4'-P-C4' energy: -146.009 flat angles P-C4'-P energy: -92.947 tors. eta vs tors. theta energy: -175.740 Dist. restrs. and SS energy: 83.446 (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: 4 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -1720.135258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.135258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.739592 (E_RNA) where: Base-Base interactions energy: -1196.148 where: short stacking energy: -555.740 Base-Backbone interact. energy: 0.295 local terms energy: -602.886418 where: bonds (distance) C4'-P energy: -99.312 bonds (distance) P-C4' energy: -120.591 flat angles C4'-P-C4' energy: -143.657 flat angles P-C4'-P energy: -91.443 tors. eta vs tors. theta energy: -147.885 Dist. restrs. and SS energy: 78.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -1517.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.205115 (E_RNA) where: Base-Base interactions energy: -1025.335 where: short stacking energy: -467.237 Base-Backbone interact. energy: -2.353 local terms energy: -569.516986 where: bonds (distance) C4'-P energy: -110.566 bonds (distance) P-C4' energy: -121.577 flat angles C4'-P-C4' energy: -129.909 flat angles P-C4'-P energy: -82.064 tors. eta vs tors. theta energy: -125.401 Dist. restrs. and SS energy: 79.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -1377.843641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.843641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.176966 (E_RNA) where: Base-Base interactions energy: -971.980 where: short stacking energy: -445.964 Base-Backbone interact. energy: 1.224 local terms energy: -515.420643 where: bonds (distance) C4'-P energy: -116.355 bonds (distance) P-C4' energy: -111.162 flat angles C4'-P-C4' energy: -116.783 flat angles P-C4'-P energy: -68.477 tors. eta vs tors. theta energy: -102.644 Dist. restrs. and SS energy: 108.333 (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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1112.037396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.037396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.068293 (E_RNA) where: Base-Base interactions energy: -785.244 where: short stacking energy: -348.194 Base-Backbone interact. energy: -5.195 local terms energy: -452.629714 where: bonds (distance) C4'-P energy: -95.092 bonds (distance) P-C4' energy: -109.235 flat angles C4'-P-C4' energy: -92.560 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -80.711 Dist. restrs. and SS energy: 131.031 (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: 253 Temperature: 0.900000 Total energy: -2197.090202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.090202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.435340 (E_RNA) where: Base-Base interactions energy: -1530.722 where: short stacking energy: -694.922 Base-Backbone interact. energy: -2.961 local terms energy: -736.752026 where: bonds (distance) C4'-P energy: -133.320 bonds (distance) P-C4' energy: -156.541 flat angles C4'-P-C4' energy: -160.956 flat angles P-C4'-P energy: -95.591 tors. eta vs tors. theta energy: -190.344 Dist. restrs. and SS energy: 73.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -2074.671292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.671292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.158588 (E_RNA) where: Base-Base interactions energy: -1480.061 where: short stacking energy: -662.363 Base-Backbone interact. energy: 0.462 local terms energy: -680.560295 where: bonds (distance) C4'-P energy: -122.874 bonds (distance) P-C4' energy: -129.395 flat angles C4'-P-C4' energy: -143.611 flat angles P-C4'-P energy: -103.957 tors. eta vs tors. theta energy: -180.723 Dist. restrs. and SS energy: 85.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -1901.263197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.184237 (E_RNA) where: Base-Base interactions energy: -1311.209 where: short stacking energy: -616.251 Base-Backbone interact. energy: -4.009 local terms energy: -653.966067 where: bonds (distance) C4'-P energy: -132.663 bonds (distance) P-C4' energy: -130.466 flat angles C4'-P-C4' energy: -139.654 flat angles P-C4'-P energy: -78.358 tors. eta vs tors. theta energy: -172.825 Dist. restrs. and SS energy: 67.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -1884.981422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.981422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.274411 (E_RNA) where: Base-Base interactions energy: -1302.312 where: short stacking energy: -612.429 Base-Backbone interact. energy: -3.993 local terms energy: -659.969450 where: bonds (distance) C4'-P energy: -127.502 bonds (distance) P-C4' energy: -136.283 flat angles C4'-P-C4' energy: -131.745 flat angles P-C4'-P energy: -98.570 tors. eta vs tors. theta energy: -165.869 Dist. restrs. and SS energy: 81.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -1658.686354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.686354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.672444 (E_RNA) where: Base-Base interactions energy: -1149.471 where: short stacking energy: -527.269 Base-Backbone interact. energy: -2.702 local terms energy: -597.499416 where: bonds (distance) C4'-P energy: -113.975 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -133.597 flat angles P-C4'-P energy: -72.202 tors. eta vs tors. theta energy: -147.117 Dist. restrs. and SS energy: 90.986 (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: 2 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -1504.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.206044 (E_RNA) where: Base-Base interactions energy: -1085.305 where: short stacking energy: -508.230 Base-Backbone interact. energy: 1.270 local terms energy: -505.171801 where: bonds (distance) C4'-P energy: -101.071 bonds (distance) P-C4' energy: -89.963 flat angles C4'-P-C4' energy: -132.420 flat angles P-C4'-P energy: -60.051 tors. eta vs tors. theta energy: -121.666 Dist. restrs. and SS energy: 84.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -1383.770062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.770062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.568084 (E_RNA) where: Base-Base interactions energy: -981.688 where: short stacking energy: -412.738 Base-Backbone interact. energy: -1.569 local terms energy: -517.311452 where: bonds (distance) C4'-P energy: -134.133 bonds (distance) P-C4' energy: -124.957 flat angles C4'-P-C4' energy: -110.455 flat angles P-C4'-P energy: -48.430 tors. eta vs tors. theta energy: -99.336 Dist. restrs. and SS energy: 116.798 (S_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: 253 Temperature: 1.350000 Total energy: -1179.686700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.686700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.795745 (E_RNA) where: Base-Base interactions energy: -846.678 where: short stacking energy: -389.881 Base-Backbone interact. energy: 3.740 local terms energy: -461.857301 where: bonds (distance) C4'-P energy: -99.550 bonds (distance) P-C4' energy: -107.327 flat angles C4'-P-C4' energy: -109.990 flat angles P-C4'-P energy: -61.851 tors. eta vs tors. theta energy: -83.140 Dist. restrs. and SS energy: 125.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2215.044261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.044261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.026542 (E_RNA) where: Base-Base interactions energy: -1551.899 where: short stacking energy: -676.858 Base-Backbone interact. energy: -2.543 local terms energy: -734.585190 where: bonds (distance) C4'-P energy: -131.200 bonds (distance) P-C4' energy: -149.406 flat angles C4'-P-C4' energy: -148.217 flat angles P-C4'-P energy: -102.400 tors. eta vs tors. theta energy: -203.362 Dist. restrs. and SS energy: 73.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -2067.748050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.748050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.710470 (E_RNA) where: Base-Base interactions energy: -1449.056 where: short stacking energy: -661.547 Base-Backbone interact. energy: -2.235 local terms energy: -705.420019 where: bonds (distance) C4'-P energy: -122.347 bonds (distance) P-C4' energy: -141.151 flat angles C4'-P-C4' energy: -154.619 flat angles P-C4'-P energy: -98.782 tors. eta vs tors. theta energy: -188.521 Dist. restrs. and SS energy: 88.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -1910.294585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.294585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.896503 (E_RNA) where: Base-Base interactions energy: -1312.399 where: short stacking energy: -607.707 Base-Backbone interact. energy: -0.493 local terms energy: -678.004324 where: bonds (distance) C4'-P energy: -140.651 bonds (distance) P-C4' energy: -136.000 flat angles C4'-P-C4' energy: -136.443 flat angles P-C4'-P energy: -91.488 tors. eta vs tors. theta energy: -173.422 Dist. restrs. and SS energy: 80.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -1830.859821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.859821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.233473 (E_RNA) where: Base-Base interactions energy: -1257.649 where: short stacking energy: -550.932 Base-Backbone interact. energy: -2.825 local terms energy: -655.759830 where: bonds (distance) C4'-P energy: -123.099 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -148.638 flat angles P-C4'-P energy: -90.712 tors. eta vs tors. theta energy: -161.167 Dist. restrs. and SS energy: 85.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -1664.898722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.898722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.390488 (E_RNA) where: Base-Base interactions energy: -1145.929 where: short stacking energy: -534.051 Base-Backbone interact. energy: -1.353 local terms energy: -610.108793 where: bonds (distance) C4'-P energy: -110.080 bonds (distance) P-C4' energy: -129.322 flat angles C4'-P-C4' energy: -139.529 flat angles P-C4'-P energy: -83.857 tors. eta vs tors. theta energy: -147.320 Dist. restrs. and SS energy: 92.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -1566.537654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.537654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.879016 (E_RNA) where: Base-Base interactions energy: -1085.779 where: short stacking energy: -464.339 Base-Backbone interact. energy: 1.569 local terms energy: -559.669045 where: bonds (distance) C4'-P energy: -135.291 bonds (distance) P-C4' energy: -106.447 flat angles C4'-P-C4' energy: -116.764 flat angles P-C4'-P energy: -77.135 tors. eta vs tors. theta energy: -124.033 Dist. restrs. and SS energy: 77.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -1421.944478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.944478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.955114 (E_RNA) where: Base-Base interactions energy: -1029.486 where: short stacking energy: -468.597 Base-Backbone interact. energy: 1.060 local terms energy: -497.528905 where: bonds (distance) C4'-P energy: -87.481 bonds (distance) P-C4' energy: -121.112 flat angles C4'-P-C4' energy: -108.043 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 104.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1164.382825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.382825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.497090 (E_RNA) where: Base-Base interactions energy: -810.857 where: short stacking energy: -363.455 Base-Backbone interact. energy: 3.317 local terms energy: -492.956842 where: bonds (distance) C4'-P energy: -101.858 bonds (distance) P-C4' energy: -117.588 flat angles C4'-P-C4' energy: -117.345 flat angles P-C4'-P energy: -77.921 tors. eta vs tors. theta energy: -78.244 Dist. restrs. and SS energy: 136.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2191.420969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.420969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.477579 (E_RNA) where: Base-Base interactions energy: -1520.272 where: short stacking energy: -684.569 Base-Backbone interact. energy: -2.425 local terms energy: -744.779776 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -142.762 flat angles C4'-P-C4' energy: -159.029 flat angles P-C4'-P energy: -103.364 tors. eta vs tors. theta energy: -200.096 Dist. restrs. and SS energy: 76.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -2034.553778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.553778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.377839 (E_RNA) where: Base-Base interactions energy: -1423.530 where: short stacking energy: -629.685 Base-Backbone interact. energy: -2.156 local terms energy: -694.692492 where: bonds (distance) C4'-P energy: -129.531 bonds (distance) P-C4' energy: -143.658 flat angles C4'-P-C4' energy: -154.124 flat angles P-C4'-P energy: -99.414 tors. eta vs tors. theta energy: -167.965 Dist. restrs. and SS energy: 85.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -1908.934791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.934791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.549042 (E_RNA) where: Base-Base interactions energy: -1342.821 where: short stacking energy: -620.278 Base-Backbone interact. energy: 2.657 local terms energy: -651.385437 where: bonds (distance) C4'-P energy: -132.425 bonds (distance) P-C4' energy: -132.542 flat angles C4'-P-C4' energy: -144.328 flat angles P-C4'-P energy: -73.908 tors. eta vs tors. theta energy: -168.182 Dist. restrs. and SS energy: 82.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -1858.872022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.872022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.272153 (E_RNA) where: Base-Base interactions energy: -1289.764 where: short stacking energy: -575.923 Base-Backbone interact. energy: -2.457 local terms energy: -654.051802 where: bonds (distance) C4'-P energy: -121.535 bonds (distance) P-C4' energy: -129.950 flat angles C4'-P-C4' energy: -143.470 flat angles P-C4'-P energy: -90.807 tors. eta vs tors. theta energy: -168.289 Dist. restrs. and SS energy: 87.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -1650.614953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.614953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.363745 (E_RNA) where: Base-Base interactions energy: -1158.129 where: short stacking energy: -507.845 Base-Backbone interact. energy: -2.292 local terms energy: -580.943508 where: bonds (distance) C4'-P energy: -124.337 bonds (distance) P-C4' energy: -118.473 flat angles C4'-P-C4' energy: -133.043 flat angles P-C4'-P energy: -79.005 tors. eta vs tors. theta energy: -126.086 Dist. restrs. and SS energy: 90.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -1584.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.827289 (E_RNA) where: Base-Base interactions energy: -1105.066 where: short stacking energy: -495.569 Base-Backbone interact. energy: 0.841 local terms energy: -562.602386 where: bonds (distance) C4'-P energy: -112.682 bonds (distance) P-C4' energy: -117.777 flat angles C4'-P-C4' energy: -138.741 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -124.071 Dist. restrs. and SS energy: 82.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -1401.116367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1401.116367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.220545 (E_RNA) where: Base-Base interactions energy: -959.636 where: short stacking energy: -426.921 Base-Backbone interact. energy: -4.098 local terms energy: -540.486080 where: bonds (distance) C4'-P energy: -103.350 bonds (distance) P-C4' energy: -98.736 flat angles C4'-P-C4' energy: -136.873 flat angles P-C4'-P energy: -83.988 tors. eta vs tors. theta energy: -117.540 Dist. restrs. and SS energy: 103.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1246.079987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.079987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.231811 (E_RNA) where: Base-Base interactions energy: -897.098 where: short stacking energy: -380.185 Base-Backbone interact. energy: -2.335 local terms energy: -464.798058 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -111.079 flat angles C4'-P-C4' energy: -103.617 flat angles P-C4'-P energy: -55.406 tors. eta vs tors. theta energy: -87.579 Dist. restrs. and SS energy: 118.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2211.889174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.889174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.093105 (E_RNA) where: Base-Base interactions energy: -1553.213 where: short stacking energy: -688.141 Base-Backbone interact. energy: -2.041 local terms energy: -727.838747 where: bonds (distance) C4'-P energy: -141.959 bonds (distance) P-C4' energy: -149.092 flat angles C4'-P-C4' energy: -145.217 flat angles P-C4'-P energy: -102.406 tors. eta vs tors. theta energy: -189.165 Dist. restrs. and SS energy: 71.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -2076.275044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.275044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.135095 (E_RNA) where: Base-Base interactions energy: -1470.370 where: short stacking energy: -669.903 Base-Backbone interact. energy: -3.900 local terms energy: -695.865512 where: bonds (distance) C4'-P energy: -124.028 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -164.925 flat angles P-C4'-P energy: -89.980 tors. eta vs tors. theta energy: -179.340 Dist. restrs. and SS energy: 93.860 (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: 256 Temperature: 1.028571 Total energy: -1936.355486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.355486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.120391 (E_RNA) where: Base-Base interactions energy: -1341.048 where: short stacking energy: -598.390 Base-Backbone interact. energy: -0.134 local terms energy: -676.938550 where: bonds (distance) C4'-P energy: -128.799 bonds (distance) P-C4' energy: -140.999 flat angles C4'-P-C4' energy: -144.535 flat angles P-C4'-P energy: -92.179 tors. eta vs tors. theta energy: -170.427 Dist. restrs. and SS energy: 81.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -1836.485148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.485148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.888855 (E_RNA) where: Base-Base interactions energy: -1271.478 where: short stacking energy: -581.302 Base-Backbone interact. energy: -3.360 local terms energy: -647.050807 where: bonds (distance) C4'-P energy: -124.808 bonds (distance) P-C4' energy: -145.825 flat angles C4'-P-C4' energy: -125.639 flat angles P-C4'-P energy: -85.789 tors. eta vs tors. theta energy: -164.989 Dist. restrs. and SS energy: 85.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -1647.174260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.174260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.421466 (E_RNA) where: Base-Base interactions energy: -1134.220 where: short stacking energy: -498.025 Base-Backbone interact. energy: 0.554 local terms energy: -607.755696 where: bonds (distance) C4'-P energy: -124.312 bonds (distance) P-C4' energy: -125.465 flat angles C4'-P-C4' energy: -144.046 flat angles P-C4'-P energy: -73.451 tors. eta vs tors. theta energy: -140.482 Dist. restrs. and SS energy: 94.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -1537.890359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.890359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.809277 (E_RNA) where: Base-Base interactions energy: -1040.224 where: short stacking energy: -480.440 Base-Backbone interact. energy: 2.208 local terms energy: -587.793874 where: bonds (distance) C4'-P energy: -121.003 bonds (distance) P-C4' energy: -111.365 flat angles C4'-P-C4' energy: -136.208 flat angles P-C4'-P energy: -88.196 tors. eta vs tors. theta energy: -131.022 Dist. restrs. and SS energy: 87.919 (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: 8 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -1432.818983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.818983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.963935 (E_RNA) where: Base-Base interactions energy: -1009.227 where: short stacking energy: -468.488 Base-Backbone interact. energy: -0.104 local terms energy: -513.633234 where: bonds (distance) C4'-P energy: -114.719 bonds (distance) P-C4' energy: -120.809 flat angles C4'-P-C4' energy: -104.616 flat angles P-C4'-P energy: -63.110 tors. eta vs tors. theta energy: -110.379 Dist. restrs. and SS energy: 90.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1195.502077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.502077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.837669 (E_RNA) where: Base-Base interactions energy: -863.414 where: short stacking energy: -371.216 Base-Backbone interact. energy: -1.335 local terms energy: -453.089228 where: bonds (distance) C4'-P energy: -79.897 bonds (distance) P-C4' energy: -113.794 flat angles C4'-P-C4' energy: -118.881 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -71.568 Dist. restrs. and SS energy: 122.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2174.038774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.038774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.438907 (E_RNA) where: Base-Base interactions energy: -1546.721 where: short stacking energy: -670.615 Base-Backbone interact. energy: -0.075 local terms energy: -702.642999 where: bonds (distance) C4'-P energy: -134.636 bonds (distance) P-C4' energy: -122.660 flat angles C4'-P-C4' energy: -144.159 flat angles P-C4'-P energy: -111.826 tors. eta vs tors. theta energy: -189.362 Dist. restrs. and SS energy: 75.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -2004.985265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.985265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.118068 (E_RNA) where: Base-Base interactions energy: -1413.959 where: short stacking energy: -644.321 Base-Backbone interact. energy: -1.094 local terms energy: -677.064798 where: bonds (distance) C4'-P energy: -137.688 bonds (distance) P-C4' energy: -117.565 flat angles C4'-P-C4' energy: -141.538 flat angles P-C4'-P energy: -106.993 tors. eta vs tors. theta energy: -173.281 Dist. restrs. and SS energy: 87.133 (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: 1 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -1985.909968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.909968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.425302 (E_RNA) where: Base-Base interactions energy: -1421.161 where: short stacking energy: -662.674 Base-Backbone interact. energy: -2.668 local terms energy: -646.596035 where: bonds (distance) C4'-P energy: -126.813 bonds (distance) P-C4' energy: -112.950 flat angles C4'-P-C4' energy: -143.456 flat angles P-C4'-P energy: -86.893 tors. eta vs tors. theta energy: -176.484 Dist. restrs. and SS energy: 84.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -1825.897934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.897934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.830387 (E_RNA) where: Base-Base interactions energy: -1299.915 where: short stacking energy: -610.437 Base-Backbone interact. energy: 2.354 local terms energy: -624.269916 where: bonds (distance) C4'-P energy: -121.536 bonds (distance) P-C4' energy: -125.757 flat angles C4'-P-C4' energy: -142.210 flat angles P-C4'-P energy: -67.470 tors. eta vs tors. theta energy: -167.297 Dist. restrs. and SS energy: 95.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -1706.803286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.803286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.176581 (E_RNA) where: Base-Base interactions energy: -1175.995 where: short stacking energy: -526.858 Base-Backbone interact. energy: -1.255 local terms energy: -608.926423 where: bonds (distance) C4'-P energy: -116.375 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -130.903 flat angles P-C4'-P energy: -80.925 tors. eta vs tors. theta energy: -145.982 Dist. restrs. and SS energy: 79.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -1527.066855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.066855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.817591 (E_RNA) where: Base-Base interactions energy: -1080.939 where: short stacking energy: -476.512 Base-Backbone interact. energy: -2.843 local terms energy: -540.035657 where: bonds (distance) C4'-P energy: -118.210 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -117.473 flat angles P-C4'-P energy: -70.471 tors. eta vs tors. theta energy: -128.550 Dist. restrs. and SS energy: 96.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -1434.566586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.566586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.244205 (E_RNA) where: Base-Base interactions energy: -981.110 where: short stacking energy: -446.807 Base-Backbone interact. energy: 4.192 local terms energy: -552.326082 where: bonds (distance) C4'-P energy: -132.105 bonds (distance) P-C4' energy: -115.168 flat angles C4'-P-C4' energy: -111.359 flat angles P-C4'-P energy: -80.936 tors. eta vs tors. theta energy: -112.758 Dist. restrs. and SS energy: 94.678 (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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1211.959686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.959686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.389175 (E_RNA) where: Base-Base interactions energy: -889.522 where: short stacking energy: -352.456 Base-Backbone interact. energy: 4.125 local terms energy: -448.991710 where: bonds (distance) C4'-P energy: -109.960 bonds (distance) P-C4' energy: -115.258 flat angles C4'-P-C4' energy: -95.990 flat angles P-C4'-P energy: -57.554 tors. eta vs tors. theta energy: -70.228 Dist. restrs. and SS energy: 122.429 (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: 258 Temperature: 0.900000 Total energy: -2157.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.870975 (E_RNA) where: Base-Base interactions energy: -1516.548 where: short stacking energy: -669.250 Base-Backbone interact. energy: -3.064 local terms energy: -710.258383 where: bonds (distance) C4'-P energy: -137.453 bonds (distance) P-C4' energy: -148.251 flat angles C4'-P-C4' energy: -153.244 flat angles P-C4'-P energy: -83.488 tors. eta vs tors. theta energy: -187.823 Dist. restrs. and SS energy: 72.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -2020.215304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.215304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.121723 (E_RNA) where: Base-Base interactions energy: -1403.768 where: short stacking energy: -647.613 Base-Backbone interact. energy: -1.633 local terms energy: -702.720360 where: bonds (distance) C4'-P energy: -144.050 bonds (distance) P-C4' energy: -133.343 flat angles C4'-P-C4' energy: -137.960 flat angles P-C4'-P energy: -109.007 tors. eta vs tors. theta energy: -178.359 Dist. restrs. and SS energy: 87.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -1978.733199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.733199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.193041 (E_RNA) where: Base-Base interactions energy: -1401.787 where: short stacking energy: -620.157 Base-Backbone interact. energy: -3.214 local terms energy: -664.192688 where: bonds (distance) C4'-P energy: -133.305 bonds (distance) P-C4' energy: -128.753 flat angles C4'-P-C4' energy: -144.971 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -176.406 Dist. restrs. and SS energy: 90.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -1787.507724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.507724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.745108 (E_RNA) where: Base-Base interactions energy: -1208.707 where: short stacking energy: -558.641 Base-Backbone interact. energy: -3.252 local terms energy: -665.786232 where: bonds (distance) C4'-P energy: -128.656 bonds (distance) P-C4' energy: -131.804 flat angles C4'-P-C4' energy: -141.227 flat angles P-C4'-P energy: -83.644 tors. eta vs tors. theta energy: -180.454 Dist. restrs. and SS energy: 90.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -1698.725967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.725967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.661755 (E_RNA) where: Base-Base interactions energy: -1187.041 where: short stacking energy: -539.045 Base-Backbone interact. energy: -3.605 local terms energy: -592.015657 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -123.048 flat angles C4'-P-C4' energy: -130.915 flat angles P-C4'-P energy: -79.110 tors. eta vs tors. theta energy: -142.651 Dist. restrs. and SS energy: 83.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -1570.496048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.496048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.737284 (E_RNA) where: Base-Base interactions energy: -1079.435 where: short stacking energy: -461.075 Base-Backbone interact. energy: -0.566 local terms energy: -569.736572 where: bonds (distance) C4'-P energy: -128.794 bonds (distance) P-C4' energy: -107.601 flat angles C4'-P-C4' energy: -137.141 flat angles P-C4'-P energy: -62.480 tors. eta vs tors. theta energy: -133.721 Dist. restrs. and SS energy: 79.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -1330.026405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.026405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.438171 (E_RNA) where: Base-Base interactions energy: -946.549 where: short stacking energy: -423.911 Base-Backbone interact. energy: -0.110 local terms energy: -481.778760 where: bonds (distance) C4'-P energy: -85.205 bonds (distance) P-C4' energy: -101.795 flat angles C4'-P-C4' energy: -122.924 flat angles P-C4'-P energy: -61.896 tors. eta vs tors. theta energy: -109.958 Dist. restrs. and SS energy: 98.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1174.916265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.627626 (E_RNA) where: Base-Base interactions energy: -824.304 where: short stacking energy: -351.807 Base-Backbone interact. energy: -0.221 local terms energy: -473.102794 where: bonds (distance) C4'-P energy: -106.662 bonds (distance) P-C4' energy: -125.941 flat angles C4'-P-C4' energy: -115.723 flat angles P-C4'-P energy: -61.551 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 122.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2195.453954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.453954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.256341 (E_RNA) where: Base-Base interactions energy: -1514.586 where: short stacking energy: -701.061 Base-Backbone interact. energy: -1.010 local terms energy: -744.659896 where: bonds (distance) C4'-P energy: -135.578 bonds (distance) P-C4' energy: -141.619 flat angles C4'-P-C4' energy: -163.089 flat angles P-C4'-P energy: -105.582 tors. eta vs tors. theta energy: -198.792 Dist. restrs. and SS energy: 64.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -1999.148886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.148886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.543183 (E_RNA) where: Base-Base interactions energy: -1412.210 where: short stacking energy: -648.157 Base-Backbone interact. energy: 1.311 local terms energy: -674.644154 where: bonds (distance) C4'-P energy: -114.668 bonds (distance) P-C4' energy: -135.751 flat angles C4'-P-C4' energy: -151.141 flat angles P-C4'-P energy: -94.658 tors. eta vs tors. theta energy: -178.426 Dist. restrs. and SS energy: 86.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -2031.170036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.170036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.642786 (E_RNA) where: Base-Base interactions energy: -1442.382 where: short stacking energy: -663.264 Base-Backbone interact. energy: -0.916 local terms energy: -670.344401 where: bonds (distance) C4'-P energy: -126.621 bonds (distance) P-C4' energy: -133.870 flat angles C4'-P-C4' energy: -147.040 flat angles P-C4'-P energy: -86.726 tors. eta vs tors. theta energy: -176.088 Dist. restrs. and SS energy: 82.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -1807.962144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.962144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.113967 (E_RNA) where: Base-Base interactions energy: -1306.702 where: short stacking energy: -570.305 Base-Backbone interact. energy: 1.547 local terms energy: -592.958386 where: bonds (distance) C4'-P energy: -115.494 bonds (distance) P-C4' energy: -122.853 flat angles C4'-P-C4' energy: -143.424 flat angles P-C4'-P energy: -56.420 tors. eta vs tors. theta energy: -154.768 Dist. restrs. and SS energy: 90.152 (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: 4 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -1641.689417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.689417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.518426 (E_RNA) where: Base-Base interactions energy: -1126.642 where: short stacking energy: -480.698 Base-Backbone interact. energy: -0.610 local terms energy: -599.265949 where: bonds (distance) C4'-P energy: -108.767 bonds (distance) P-C4' energy: -129.208 flat angles C4'-P-C4' energy: -144.318 flat angles P-C4'-P energy: -78.937 tors. eta vs tors. theta energy: -138.035 Dist. restrs. and SS energy: 84.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -1555.905331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.905331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.600500 (E_RNA) where: Base-Base interactions energy: -1103.390 where: short stacking energy: -482.763 Base-Backbone interact. energy: -3.007 local terms energy: -545.203975 where: bonds (distance) C4'-P energy: -98.608 bonds (distance) P-C4' energy: -108.995 flat angles C4'-P-C4' energy: -134.217 flat angles P-C4'-P energy: -73.183 tors. eta vs tors. theta energy: -130.201 Dist. restrs. and SS energy: 95.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -1418.124257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.124257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.885906 (E_RNA) where: Base-Base interactions energy: -994.085 where: short stacking energy: -476.589 Base-Backbone interact. energy: 2.317 local terms energy: -530.118285 where: bonds (distance) C4'-P energy: -94.673 bonds (distance) P-C4' energy: -110.968 flat angles C4'-P-C4' energy: -119.719 flat angles P-C4'-P energy: -75.843 tors. eta vs tors. theta energy: -128.916 Dist. restrs. and SS energy: 103.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1198.987366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.987366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.298562 (E_RNA) where: Base-Base interactions energy: -840.334 where: short stacking energy: -362.850 Base-Backbone interact. energy: -0.587 local terms energy: -464.378189 where: bonds (distance) C4'-P energy: -116.047 bonds (distance) P-C4' energy: -105.478 flat angles C4'-P-C4' energy: -110.897 flat angles P-C4'-P energy: -49.713 tors. eta vs tors. theta energy: -82.242 Dist. restrs. and SS energy: 106.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2220.613198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.613198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.715090 (E_RNA) where: Base-Base interactions energy: -1526.461 where: short stacking energy: -701.365 Base-Backbone interact. energy: -2.499 local terms energy: -761.755524 where: bonds (distance) C4'-P energy: -136.063 bonds (distance) P-C4' energy: -152.456 flat angles C4'-P-C4' energy: -160.966 flat angles P-C4'-P energy: -114.496 tors. eta vs tors. theta energy: -197.775 Dist. restrs. and SS energy: 70.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -2013.982456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.982456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.423988 (E_RNA) where: Base-Base interactions energy: -1381.732 where: short stacking energy: -618.291 Base-Backbone interact. energy: -3.313 local terms energy: -706.378672 where: bonds (distance) C4'-P energy: -160.146 bonds (distance) P-C4' energy: -124.217 flat angles C4'-P-C4' energy: -156.318 flat angles P-C4'-P energy: -95.463 tors. eta vs tors. theta energy: -170.235 Dist. restrs. and SS energy: 77.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -2014.232608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.232608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.507066 (E_RNA) where: Base-Base interactions energy: -1432.515 where: short stacking energy: -653.826 Base-Backbone interact. energy: -1.172 local terms energy: -668.819647 where: bonds (distance) C4'-P energy: -125.395 bonds (distance) P-C4' energy: -124.010 flat angles C4'-P-C4' energy: -156.481 flat angles P-C4'-P energy: -82.355 tors. eta vs tors. theta energy: -180.578 Dist. restrs. and SS energy: 88.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -1827.340550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.340550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.615190 (E_RNA) where: Base-Base interactions energy: -1256.963 where: short stacking energy: -559.897 Base-Backbone interact. energy: 1.470 local terms energy: -659.121565 where: bonds (distance) C4'-P energy: -127.860 bonds (distance) P-C4' energy: -134.301 flat angles C4'-P-C4' energy: -140.375 flat angles P-C4'-P energy: -91.931 tors. eta vs tors. theta energy: -164.654 Dist. restrs. and SS energy: 87.275 (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: 4 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -1593.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.641772 (E_RNA) where: Base-Base interactions energy: -1096.663 where: short stacking energy: -487.195 Base-Backbone interact. energy: 1.248 local terms energy: -582.227149 where: bonds (distance) C4'-P energy: -118.759 bonds (distance) P-C4' energy: -107.769 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -93.668 tors. eta vs tors. theta energy: -127.962 Dist. restrs. and SS energy: 84.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -1535.030514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.030514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.954184 (E_RNA) where: Base-Base interactions energy: -1082.415 where: short stacking energy: -481.235 Base-Backbone interact. energy: -0.215 local terms energy: -531.324609 where: bonds (distance) C4'-P energy: -120.465 bonds (distance) P-C4' energy: -99.895 flat angles C4'-P-C4' energy: -128.953 flat angles P-C4'-P energy: -51.994 tors. eta vs tors. theta energy: -130.017 Dist. restrs. and SS energy: 78.924 (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: 8 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -1444.745881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.745881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.626878 (E_RNA) where: Base-Base interactions energy: -1008.083 where: short stacking energy: -454.856 Base-Backbone interact. energy: -2.694 local terms energy: -537.850710 where: bonds (distance) C4'-P energy: -117.949 bonds (distance) P-C4' energy: -97.079 flat angles C4'-P-C4' energy: -119.028 flat angles P-C4'-P energy: -81.909 tors. eta vs tors. theta energy: -121.885 Dist. restrs. and SS energy: 103.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1193.956914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.956914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.659842 (E_RNA) where: Base-Base interactions energy: -868.035 where: short stacking energy: -365.015 Base-Backbone interact. energy: 0.233 local terms energy: -439.856991 where: bonds (distance) C4'-P energy: -97.640 bonds (distance) P-C4' energy: -109.545 flat angles C4'-P-C4' energy: -112.310 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -80.268 Dist. restrs. and SS energy: 113.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2236.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.853154 (E_RNA) where: Base-Base interactions energy: -1569.681 where: short stacking energy: -695.925 Base-Backbone interact. energy: -0.253 local terms energy: -739.918839 where: bonds (distance) C4'-P energy: -129.802 bonds (distance) P-C4' energy: -151.970 flat angles C4'-P-C4' energy: -158.916 flat angles P-C4'-P energy: -102.497 tors. eta vs tors. theta energy: -196.733 Dist. restrs. and SS energy: 73.666 (S_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: 261 Temperature: 0.964286 Total energy: -2075.939876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.939876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.669675 (E_RNA) where: Base-Base interactions energy: -1455.743 where: short stacking energy: -680.067 Base-Backbone interact. energy: -0.255 local terms energy: -705.671544 where: bonds (distance) C4'-P energy: -128.461 bonds (distance) P-C4' energy: -141.610 flat angles C4'-P-C4' energy: -150.347 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -188.623 Dist. restrs. and SS energy: 85.730 (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: 261 Temperature: 1.028571 Total energy: -1988.262421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.262421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.600664 (E_RNA) where: Base-Base interactions energy: -1377.149 where: short stacking energy: -626.183 Base-Backbone interact. energy: 0.170 local terms energy: -691.621489 where: bonds (distance) C4'-P energy: -120.806 bonds (distance) P-C4' energy: -134.555 flat angles C4'-P-C4' energy: -153.945 flat angles P-C4'-P energy: -103.397 tors. eta vs tors. theta energy: -178.918 Dist. restrs. and SS energy: 80.338 (S_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: 261 Temperature: 1.092857 Total energy: -1841.722520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.722520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.468814 (E_RNA) where: Base-Base interactions energy: -1280.013 where: short stacking energy: -602.976 Base-Backbone interact. energy: -3.959 local terms energy: -643.497267 where: bonds (distance) C4'-P energy: -122.558 bonds (distance) P-C4' energy: -127.175 flat angles C4'-P-C4' energy: -140.958 flat angles P-C4'-P energy: -80.941 tors. eta vs tors. theta energy: -171.865 Dist. restrs. and SS energy: 85.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -1646.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.371514 (E_RNA) where: Base-Base interactions energy: -1158.753 where: short stacking energy: -519.870 Base-Backbone interact. energy: -2.825 local terms energy: -580.792930 where: bonds (distance) C4'-P energy: -98.186 bonds (distance) P-C4' energy: -127.580 flat angles C4'-P-C4' energy: -133.643 flat angles P-C4'-P energy: -85.449 tors. eta vs tors. theta energy: -135.935 Dist. restrs. and SS energy: 95.679 (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: 2 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -1502.133791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.133791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.219608 (E_RNA) where: Base-Base interactions energy: -1067.478 where: short stacking energy: -487.833 Base-Backbone interact. energy: 3.236 local terms energy: -529.977672 where: bonds (distance) C4'-P energy: -106.812 bonds (distance) P-C4' energy: -115.120 flat angles C4'-P-C4' energy: -108.340 flat angles P-C4'-P energy: -76.915 tors. eta vs tors. theta energy: -122.791 Dist. restrs. and SS energy: 92.086 (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: 261 Temperature: 1.285714 Total energy: -1407.779544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.779544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.035901 (E_RNA) where: Base-Base interactions energy: -1010.101 where: short stacking energy: -454.843 Base-Backbone interact. energy: 3.798 local terms energy: -532.732212 where: bonds (distance) C4'-P energy: -105.860 bonds (distance) P-C4' energy: -106.954 flat angles C4'-P-C4' energy: -133.458 flat angles P-C4'-P energy: -64.262 tors. eta vs tors. theta energy: -122.198 Dist. restrs. and SS energy: 131.256 (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: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1204.850935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.850935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.157597 (E_RNA) where: Base-Base interactions energy: -877.582 where: short stacking energy: -383.925 Base-Backbone interact. energy: -0.910 local terms energy: -423.664960 where: bonds (distance) C4'-P energy: -89.847 bonds (distance) P-C4' energy: -98.590 flat angles C4'-P-C4' energy: -99.837 flat angles P-C4'-P energy: -60.757 tors. eta vs tors. theta energy: -74.633 Dist. restrs. and SS energy: 97.307 (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: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2192.388743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.162174 (E_RNA) where: Base-Base interactions energy: -1508.414 where: short stacking energy: -712.792 Base-Backbone interact. energy: -1.354 local terms energy: -752.394303 where: bonds (distance) C4'-P energy: -139.779 bonds (distance) P-C4' energy: -132.000 flat angles C4'-P-C4' energy: -156.918 flat angles P-C4'-P energy: -119.314 tors. eta vs tors. theta energy: -204.382 Dist. restrs. and SS energy: 69.773 (S_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: 262 Temperature: 0.964286 Total energy: -2074.792394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.792394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.633836 (E_RNA) where: Base-Base interactions energy: -1454.094 where: short stacking energy: -672.836 Base-Backbone interact. energy: -2.627 local terms energy: -702.913824 where: bonds (distance) C4'-P energy: -138.303 bonds (distance) P-C4' energy: -130.569 flat angles C4'-P-C4' energy: -138.080 flat angles P-C4'-P energy: -106.234 tors. eta vs tors. theta energy: -189.727 Dist. restrs. and SS energy: 84.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -1969.357108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.357108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.294750 (E_RNA) where: Base-Base interactions energy: -1412.330 where: short stacking energy: -644.771 Base-Backbone interact. energy: -2.882 local terms energy: -641.082309 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -109.266 flat angles C4'-P-C4' energy: -144.291 flat angles P-C4'-P energy: -92.548 tors. eta vs tors. theta energy: -176.857 Dist. restrs. and SS energy: 86.938 (S_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: 262 Temperature: 1.092857 Total energy: -1849.534401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.534401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.400432 (E_RNA) where: Base-Base interactions energy: -1304.294 where: short stacking energy: -583.012 Base-Backbone interact. energy: -1.024 local terms energy: -637.082018 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -146.990 flat angles C4'-P-C4' energy: -120.350 flat angles P-C4'-P energy: -96.007 tors. eta vs tors. theta energy: -165.937 Dist. restrs. and SS energy: 92.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -1669.367943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.367943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.681487 (E_RNA) where: Base-Base interactions energy: -1200.941 where: short stacking energy: -555.919 Base-Backbone interact. energy: -4.414 local terms energy: -558.326900 where: bonds (distance) C4'-P energy: -116.870 bonds (distance) P-C4' energy: -111.533 flat angles C4'-P-C4' energy: -107.973 flat angles P-C4'-P energy: -72.018 tors. eta vs tors. theta energy: -149.932 Dist. restrs. and SS energy: 94.314 (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: 262 Temperature: 1.221429 Total energy: -1496.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.088600 (E_RNA) where: Base-Base interactions energy: -1043.184 where: short stacking energy: -461.578 Base-Backbone interact. energy: -2.100 local terms energy: -544.804890 where: bonds (distance) C4'-P energy: -107.457 bonds (distance) P-C4' energy: -125.113 flat angles C4'-P-C4' energy: -116.553 flat angles P-C4'-P energy: -63.429 tors. eta vs tors. theta energy: -132.253 Dist. restrs. and SS energy: 93.715 (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: 8 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -1408.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.773480 (E_RNA) where: Base-Base interactions energy: -1030.651 where: short stacking energy: -457.173 Base-Backbone interact. energy: -1.740 local terms energy: -504.383054 where: bonds (distance) C4'-P energy: -112.731 bonds (distance) P-C4' energy: -94.858 flat angles C4'-P-C4' energy: -113.966 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -118.104 Dist. restrs. and SS energy: 128.443 (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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1155.138898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.138898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.367276 (E_RNA) where: Base-Base interactions energy: -843.714 where: short stacking energy: -375.890 Base-Backbone interact. energy: -0.727 local terms energy: -424.926114 where: bonds (distance) C4'-P energy: -94.892 bonds (distance) P-C4' energy: -114.218 flat angles C4'-P-C4' energy: -89.239 flat angles P-C4'-P energy: -57.267 tors. eta vs tors. theta energy: -69.310 Dist. restrs. and SS energy: 114.228 (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: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2206.295045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.295045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.152221 (E_RNA) where: Base-Base interactions energy: -1519.918 where: short stacking energy: -703.799 Base-Backbone interact. energy: -4.498 local terms energy: -758.737140 where: bonds (distance) C4'-P energy: -130.262 bonds (distance) P-C4' energy: -149.218 flat angles C4'-P-C4' energy: -164.827 flat angles P-C4'-P energy: -104.184 tors. eta vs tors. theta energy: -210.246 Dist. restrs. and SS energy: 76.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -2096.595555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.595555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.078716 (E_RNA) where: Base-Base interactions energy: -1510.435 where: short stacking energy: -658.666 Base-Backbone interact. energy: 2.570 local terms energy: -679.213722 where: bonds (distance) C4'-P energy: -128.457 bonds (distance) P-C4' energy: -134.816 flat angles C4'-P-C4' energy: -143.248 flat angles P-C4'-P energy: -88.148 tors. eta vs tors. theta energy: -184.544 Dist. restrs. and SS energy: 90.483 (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: 6 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -1973.267372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.267372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.811068 (E_RNA) where: Base-Base interactions energy: -1380.422 where: short stacking energy: -619.172 Base-Backbone interact. energy: 0.474 local terms energy: -674.862330 where: bonds (distance) C4'-P energy: -133.551 bonds (distance) P-C4' energy: -135.036 flat angles C4'-P-C4' energy: -137.522 flat angles P-C4'-P energy: -95.255 tors. eta vs tors. theta energy: -173.499 Dist. restrs. and SS energy: 81.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -1811.956441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.956441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.734814 (E_RNA) where: Base-Base interactions energy: -1260.700 where: short stacking energy: -576.167 Base-Backbone interact. energy: -2.097 local terms energy: -634.937757 where: bonds (distance) C4'-P energy: -119.871 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -125.339 flat angles P-C4'-P energy: -90.390 tors. eta vs tors. theta energy: -163.443 Dist. restrs. and SS energy: 85.778 (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: 4 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -1671.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.220531 (E_RNA) where: Base-Base interactions energy: -1183.897 where: short stacking energy: -538.512 Base-Backbone interact. energy: -0.283 local terms energy: -586.039809 where: bonds (distance) C4'-P energy: -118.343 bonds (distance) P-C4' energy: -101.156 flat angles C4'-P-C4' energy: -120.954 flat angles P-C4'-P energy: -88.184 tors. eta vs tors. theta energy: -157.402 Dist. restrs. and SS energy: 98.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -1488.735495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.735495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.632997 (E_RNA) where: Base-Base interactions energy: -1055.959 where: short stacking energy: -464.084 Base-Backbone interact. energy: 3.217 local terms energy: -520.890982 where: bonds (distance) C4'-P energy: -91.976 bonds (distance) P-C4' energy: -133.366 flat angles C4'-P-C4' energy: -113.038 flat angles P-C4'-P energy: -62.114 tors. eta vs tors. theta energy: -120.397 Dist. restrs. and SS energy: 84.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -1443.746889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.746889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.783964 (E_RNA) where: Base-Base interactions energy: -1014.609 where: short stacking energy: -463.974 Base-Backbone interact. energy: -1.382 local terms energy: -532.793253 where: bonds (distance) C4'-P energy: -109.736 bonds (distance) P-C4' energy: -113.234 flat angles C4'-P-C4' energy: -121.480 flat angles P-C4'-P energy: -59.915 tors. eta vs tors. theta energy: -128.428 Dist. restrs. and SS energy: 105.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1131.498741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.498741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.464401 (E_RNA) where: Base-Base interactions energy: -821.056 where: short stacking energy: -366.104 Base-Backbone interact. energy: -3.114 local terms energy: -435.294303 where: bonds (distance) C4'-P energy: -105.336 bonds (distance) P-C4' energy: -120.395 flat angles C4'-P-C4' energy: -113.230 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 127.966 (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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2189.600963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.600963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.775710 (E_RNA) where: Base-Base interactions energy: -1518.013 where: short stacking energy: -709.502 Base-Backbone interact. energy: 2.172 local terms energy: -745.935025 where: bonds (distance) C4'-P energy: -130.619 bonds (distance) P-C4' energy: -132.865 flat angles C4'-P-C4' energy: -159.874 flat angles P-C4'-P energy: -117.252 tors. eta vs tors. theta energy: -205.325 Dist. restrs. and SS energy: 72.175 (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: 1 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -2095.883219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.883219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.272474 (E_RNA) where: Base-Base interactions energy: -1485.856 where: short stacking energy: -678.607 Base-Backbone interact. energy: -2.061 local terms energy: -701.356191 where: bonds (distance) C4'-P energy: -129.469 bonds (distance) P-C4' energy: -134.256 flat angles C4'-P-C4' energy: -142.787 flat angles P-C4'-P energy: -103.348 tors. eta vs tors. theta energy: -191.496 Dist. restrs. and SS energy: 93.389 (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: 6 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -1987.188582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.188582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.440807 (E_RNA) where: Base-Base interactions energy: -1395.910 where: short stacking energy: -613.763 Base-Backbone interact. energy: -4.969 local terms energy: -665.561229 where: bonds (distance) C4'-P energy: -130.037 bonds (distance) P-C4' energy: -138.064 flat angles C4'-P-C4' energy: -143.465 flat angles P-C4'-P energy: -81.868 tors. eta vs tors. theta energy: -172.128 Dist. restrs. and SS energy: 79.252 (S_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: 264 Temperature: 1.092857 Total energy: -1788.475101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.475101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.143474 (E_RNA) where: Base-Base interactions energy: -1249.277 where: short stacking energy: -554.750 Base-Backbone interact. energy: 0.412 local terms energy: -635.278527 where: bonds (distance) C4'-P energy: -126.150 bonds (distance) P-C4' energy: -125.831 flat angles C4'-P-C4' energy: -125.879 flat angles P-C4'-P energy: -101.668 tors. eta vs tors. theta energy: -155.751 Dist. restrs. and SS energy: 95.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -1729.253378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.253378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.723859 (E_RNA) where: Base-Base interactions energy: -1189.819 where: short stacking energy: -538.607 Base-Backbone interact. energy: -2.983 local terms energy: -626.920955 where: bonds (distance) C4'-P energy: -124.192 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -151.243 flat angles P-C4'-P energy: -65.640 tors. eta vs tors. theta energy: -154.043 Dist. restrs. and SS energy: 90.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -1589.631872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.631872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.735591 (E_RNA) where: Base-Base interactions energy: -1125.862 where: short stacking energy: -517.741 Base-Backbone interact. energy: -0.963 local terms energy: -557.910738 where: bonds (distance) C4'-P energy: -101.605 bonds (distance) P-C4' energy: -114.412 flat angles C4'-P-C4' energy: -133.359 flat angles P-C4'-P energy: -72.931 tors. eta vs tors. theta energy: -135.604 Dist. restrs. and SS energy: 95.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -1503.142554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.142554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.333820 (E_RNA) where: Base-Base interactions energy: -1039.463 where: short stacking energy: -473.066 Base-Backbone interact. energy: -1.435 local terms energy: -563.436116 where: bonds (distance) C4'-P energy: -116.442 bonds (distance) P-C4' energy: -120.137 flat angles C4'-P-C4' energy: -124.368 flat angles P-C4'-P energy: -77.259 tors. eta vs tors. theta energy: -125.230 Dist. restrs. and SS energy: 101.191 (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: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1114.241291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.241291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.435164 (E_RNA) where: Base-Base interactions energy: -805.342 where: short stacking energy: -339.020 Base-Backbone interact. energy: 0.865 local terms energy: -436.958352 where: bonds (distance) C4'-P energy: -95.452 bonds (distance) P-C4' energy: -108.041 flat angles C4'-P-C4' energy: -109.312 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -75.247 Dist. restrs. and SS energy: 127.194 (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: 265 Temperature: 0.900000 Total energy: -2241.467432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.467432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.201608 (E_RNA) where: Base-Base interactions energy: -1557.490 where: short stacking energy: -727.811 Base-Backbone interact. energy: -1.598 local terms energy: -756.114251 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -141.400 flat angles C4'-P-C4' energy: -158.913 flat angles P-C4'-P energy: -117.445 tors. eta vs tors. theta energy: -205.172 Dist. restrs. and SS energy: 73.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -2090.264081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.264081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.038975 (E_RNA) where: Base-Base interactions energy: -1501.971 where: short stacking energy: -662.858 Base-Backbone interact. energy: -2.214 local terms energy: -674.853861 where: bonds (distance) C4'-P energy: -135.251 bonds (distance) P-C4' energy: -107.793 flat angles C4'-P-C4' energy: -150.073 flat angles P-C4'-P energy: -97.232 tors. eta vs tors. theta energy: -184.505 Dist. restrs. and SS energy: 88.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -1985.052991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.052991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.393798 (E_RNA) where: Base-Base interactions energy: -1408.278 where: short stacking energy: -620.674 Base-Backbone interact. energy: -2.022 local terms energy: -650.094468 where: bonds (distance) C4'-P energy: -118.278 bonds (distance) P-C4' energy: -114.336 flat angles C4'-P-C4' energy: -147.460 flat angles P-C4'-P energy: -95.253 tors. eta vs tors. theta energy: -174.768 Dist. restrs. and SS energy: 75.341 (S_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: 265 Temperature: 1.092857 Total energy: -1817.723545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.723545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.214283 (E_RNA) where: Base-Base interactions energy: -1242.436 where: short stacking energy: -576.071 Base-Backbone interact. energy: -3.622 local terms energy: -647.155926 where: bonds (distance) C4'-P energy: -125.664 bonds (distance) P-C4' energy: -119.065 flat angles C4'-P-C4' energy: -125.362 flat angles P-C4'-P energy: -94.978 tors. eta vs tors. theta energy: -182.088 Dist. restrs. and SS energy: 75.491 (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: 4 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -1710.401105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.401105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.948837 (E_RNA) where: Base-Base interactions energy: -1185.619 where: short stacking energy: -551.463 Base-Backbone interact. energy: -0.623 local terms energy: -616.706350 where: bonds (distance) C4'-P energy: -105.354 bonds (distance) P-C4' energy: -139.388 flat angles C4'-P-C4' energy: -141.202 flat angles P-C4'-P energy: -78.781 tors. eta vs tors. theta energy: -151.982 Dist. restrs. and SS energy: 92.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -1556.904979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.904979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.280146 (E_RNA) where: Base-Base interactions energy: -1102.446 where: short stacking energy: -497.867 Base-Backbone interact. energy: 4.101 local terms energy: -555.934880 where: bonds (distance) C4'-P energy: -98.774 bonds (distance) P-C4' energy: -113.642 flat angles C4'-P-C4' energy: -137.126 flat angles P-C4'-P energy: -64.311 tors. eta vs tors. theta energy: -142.082 Dist. restrs. and SS energy: 97.375 (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: 8 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -1503.326230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.326230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.988987 (E_RNA) where: Base-Base interactions energy: -1049.336 where: short stacking energy: -513.882 Base-Backbone interact. energy: 1.517 local terms energy: -554.169396 where: bonds (distance) C4'-P energy: -118.538 bonds (distance) P-C4' energy: -121.421 flat angles C4'-P-C4' energy: -118.950 flat angles P-C4'-P energy: -67.800 tors. eta vs tors. theta energy: -127.461 Dist. restrs. and SS energy: 98.663 (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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1149.753919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.753919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.624577 (E_RNA) where: Base-Base interactions energy: -819.531 where: short stacking energy: -345.306 Base-Backbone interact. energy: -3.929 local terms energy: -447.164675 where: bonds (distance) C4'-P energy: -103.780 bonds (distance) P-C4' energy: -113.886 flat angles C4'-P-C4' energy: -105.728 flat angles P-C4'-P energy: -66.059 tors. eta vs tors. theta energy: -57.712 Dist. restrs. and SS energy: 120.871 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2203.682306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.682306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.122729 (E_RNA) where: Base-Base interactions energy: -1547.163 where: short stacking energy: -714.803 Base-Backbone interact. energy: -3.204 local terms energy: -725.756039 where: bonds (distance) C4'-P energy: -135.340 bonds (distance) P-C4' energy: -136.585 flat angles C4'-P-C4' energy: -159.711 flat angles P-C4'-P energy: -92.761 tors. eta vs tors. theta energy: -201.359 Dist. restrs. and SS energy: 72.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -2067.021240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.021240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.433389 (E_RNA) where: Base-Base interactions energy: -1467.806 where: short stacking energy: -685.973 Base-Backbone interact. energy: -2.841 local terms energy: -687.786587 where: bonds (distance) C4'-P energy: -136.533 bonds (distance) P-C4' energy: -126.483 flat angles C4'-P-C4' energy: -133.675 flat angles P-C4'-P energy: -102.212 tors. eta vs tors. theta energy: -188.884 Dist. restrs. and SS energy: 91.412 (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: 6 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -1917.150142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.150142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.610532 (E_RNA) where: Base-Base interactions energy: -1331.986 where: short stacking energy: -607.767 Base-Backbone interact. energy: 0.205 local terms energy: -670.829146 where: bonds (distance) C4'-P energy: -114.508 bonds (distance) P-C4' energy: -140.361 flat angles C4'-P-C4' energy: -150.705 flat angles P-C4'-P energy: -85.160 tors. eta vs tors. theta energy: -180.096 Dist. restrs. and SS energy: 85.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -1815.729122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.729122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.771953 (E_RNA) where: Base-Base interactions energy: -1268.253 where: short stacking energy: -564.594 Base-Backbone interact. energy: -1.268 local terms energy: -623.250812 where: bonds (distance) C4'-P energy: -116.021 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -132.538 flat angles P-C4'-P energy: -87.034 tors. eta vs tors. theta energy: -164.163 Dist. restrs. and SS energy: 77.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -1740.534089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.534089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.684009 (E_RNA) where: Base-Base interactions energy: -1177.299 where: short stacking energy: -549.014 Base-Backbone interact. energy: -2.575 local terms energy: -651.809497 where: bonds (distance) C4'-P energy: -123.292 bonds (distance) P-C4' energy: -135.035 flat angles C4'-P-C4' energy: -148.537 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -158.211 Dist. restrs. and SS energy: 91.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -1577.805074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.805074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.650964 (E_RNA) where: Base-Base interactions energy: -1111.637 where: short stacking energy: -505.211 Base-Backbone interact. energy: -2.511 local terms energy: -551.503312 where: bonds (distance) C4'-P energy: -122.967 bonds (distance) P-C4' energy: -110.775 flat angles C4'-P-C4' energy: -130.329 flat angles P-C4'-P energy: -60.769 tors. eta vs tors. theta energy: -126.664 Dist. restrs. and SS energy: 87.846 (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: 8 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -1485.406801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.406801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.566616 (E_RNA) where: Base-Base interactions energy: -1051.346 where: short stacking energy: -470.943 Base-Backbone interact. energy: -0.327 local terms energy: -528.894275 where: bonds (distance) C4'-P energy: -113.526 bonds (distance) P-C4' energy: -87.351 flat angles C4'-P-C4' energy: -133.639 flat angles P-C4'-P energy: -66.280 tors. eta vs tors. theta energy: -128.097 Dist. restrs. and SS energy: 95.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1122.968933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.968933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.656772 (E_RNA) where: Base-Base interactions energy: -762.551 where: short stacking energy: -334.135 Base-Backbone interact. energy: 0.211 local terms energy: -480.317211 where: bonds (distance) C4'-P energy: -105.685 bonds (distance) P-C4' energy: -136.043 flat angles C4'-P-C4' energy: -75.824 flat angles P-C4'-P energy: -81.073 tors. eta vs tors. theta energy: -81.691 Dist. restrs. and SS energy: 119.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2217.131201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.131201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.034383 (E_RNA) where: Base-Base interactions energy: -1539.553 where: short stacking energy: -682.728 Base-Backbone interact. energy: -3.797 local terms energy: -747.684265 where: bonds (distance) C4'-P energy: -129.031 bonds (distance) P-C4' energy: -143.554 flat angles C4'-P-C4' energy: -162.222 flat angles P-C4'-P energy: -104.732 tors. eta vs tors. theta energy: -208.145 Dist. restrs. and SS energy: 73.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -2038.402781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.402781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.694746 (E_RNA) where: Base-Base interactions energy: -1441.604 where: short stacking energy: -641.510 Base-Backbone interact. energy: -5.227 local terms energy: -676.862782 where: bonds (distance) C4'-P energy: -130.116 bonds (distance) P-C4' energy: -133.845 flat angles C4'-P-C4' energy: -154.352 flat angles P-C4'-P energy: -86.869 tors. eta vs tors. theta energy: -171.680 Dist. restrs. and SS energy: 85.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -1941.613155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.613155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.659418 (E_RNA) where: Base-Base interactions energy: -1383.491 where: short stacking energy: -601.314 Base-Backbone interact. energy: -0.644 local terms energy: -641.524703 where: bonds (distance) C4'-P energy: -134.789 bonds (distance) P-C4' energy: -121.644 flat angles C4'-P-C4' energy: -142.361 flat angles P-C4'-P energy: -87.044 tors. eta vs tors. theta energy: -155.687 Dist. restrs. and SS energy: 84.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -1871.884370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.884370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.050198 (E_RNA) where: Base-Base interactions energy: -1338.124 where: short stacking energy: -605.105 Base-Backbone interact. energy: -0.837 local terms energy: -623.088696 where: bonds (distance) C4'-P energy: -115.973 bonds (distance) P-C4' energy: -108.348 flat angles C4'-P-C4' energy: -125.100 flat angles P-C4'-P energy: -86.303 tors. eta vs tors. theta energy: -187.364 Dist. restrs. and SS energy: 90.166 (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: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -1673.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.946564 (E_RNA) where: Base-Base interactions energy: -1190.616 where: short stacking energy: -527.214 Base-Backbone interact. energy: -1.701 local terms energy: -572.629916 where: bonds (distance) C4'-P energy: -114.035 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -129.992 flat angles P-C4'-P energy: -88.303 tors. eta vs tors. theta energy: -132.947 Dist. restrs. and SS energy: 91.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -1564.548978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.548978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.532486 (E_RNA) where: Base-Base interactions energy: -1089.788 where: short stacking energy: -494.378 Base-Backbone interact. energy: -0.582 local terms energy: -567.162192 where: bonds (distance) C4'-P energy: -116.262 bonds (distance) P-C4' energy: -126.482 flat angles C4'-P-C4' energy: -115.232 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -125.786 Dist. restrs. and SS energy: 92.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -1422.861744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.861744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.082573 (E_RNA) where: Base-Base interactions energy: -965.468 where: short stacking energy: -465.291 Base-Backbone interact. energy: -0.750 local terms energy: -556.864442 where: bonds (distance) C4'-P energy: -122.988 bonds (distance) P-C4' energy: -111.978 flat angles C4'-P-C4' energy: -110.746 flat angles P-C4'-P energy: -81.809 tors. eta vs tors. theta energy: -129.343 Dist. restrs. and SS energy: 100.221 (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: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1126.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.912891 (E_RNA) where: Base-Base interactions energy: -772.550 where: short stacking energy: -373.920 Base-Backbone interact. energy: 2.726 local terms energy: -473.089314 where: bonds (distance) C4'-P energy: -120.401 bonds (distance) P-C4' energy: -105.713 flat angles C4'-P-C4' energy: -100.144 flat angles P-C4'-P energy: -62.791 tors. eta vs tors. theta energy: -84.040 Dist. restrs. and SS energy: 116.521 (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: 268 Temperature: 0.900000 Total energy: -2205.897713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.897713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.661144 (E_RNA) where: Base-Base interactions energy: -1537.411 where: short stacking energy: -714.621 Base-Backbone interact. energy: -1.886 local terms energy: -740.364111 where: bonds (distance) C4'-P energy: -144.938 bonds (distance) P-C4' energy: -129.899 flat angles C4'-P-C4' energy: -155.687 flat angles P-C4'-P energy: -108.115 tors. eta vs tors. theta energy: -201.726 Dist. restrs. and SS energy: 73.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -2076.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.439075 (E_RNA) where: Base-Base interactions energy: -1473.555 where: short stacking energy: -670.108 Base-Backbone interact. energy: -2.221 local terms energy: -673.662491 where: bonds (distance) C4'-P energy: -141.398 bonds (distance) P-C4' energy: -119.835 flat angles C4'-P-C4' energy: -143.701 flat angles P-C4'-P energy: -84.310 tors. eta vs tors. theta energy: -184.419 Dist. restrs. and SS energy: 73.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -1909.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.075281 (E_RNA) where: Base-Base interactions energy: -1336.269 where: short stacking energy: -610.988 Base-Backbone interact. energy: -1.691 local terms energy: -657.115289 where: bonds (distance) C4'-P energy: -136.004 bonds (distance) P-C4' energy: -126.821 flat angles C4'-P-C4' energy: -141.377 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -158.835 Dist. restrs. and SS energy: 85.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -1854.076655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.076655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.916959 (E_RNA) where: Base-Base interactions energy: -1312.260 where: short stacking energy: -591.526 Base-Backbone interact. energy: 1.988 local terms energy: -628.645486 where: bonds (distance) C4'-P energy: -116.322 bonds (distance) P-C4' energy: -108.056 flat angles C4'-P-C4' energy: -152.653 flat angles P-C4'-P energy: -87.743 tors. eta vs tors. theta energy: -163.873 Dist. restrs. and SS energy: 84.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -1689.026961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.026961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.167945 (E_RNA) where: Base-Base interactions energy: -1165.000 where: short stacking energy: -522.242 Base-Backbone interact. energy: -3.242 local terms energy: -598.925764 where: bonds (distance) C4'-P energy: -119.631 bonds (distance) P-C4' energy: -113.980 flat angles C4'-P-C4' energy: -130.349 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -141.513 Dist. restrs. and SS energy: 78.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -1514.354240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.354240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.482299 (E_RNA) where: Base-Base interactions energy: -1077.511 where: short stacking energy: -479.470 Base-Backbone interact. energy: -1.672 local terms energy: -523.299851 where: bonds (distance) C4'-P energy: -100.864 bonds (distance) P-C4' energy: -104.218 flat angles C4'-P-C4' energy: -130.658 flat angles P-C4'-P energy: -78.499 tors. eta vs tors. theta energy: -109.062 Dist. restrs. and SS energy: 88.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -1398.619314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.619314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.484995 (E_RNA) where: Base-Base interactions energy: -959.381 where: short stacking energy: -462.500 Base-Backbone interact. energy: -2.984 local terms energy: -544.120123 where: bonds (distance) C4'-P energy: -105.511 bonds (distance) P-C4' energy: -124.443 flat angles C4'-P-C4' energy: -122.680 flat angles P-C4'-P energy: -71.566 tors. eta vs tors. theta energy: -119.921 Dist. restrs. and SS energy: 107.866 (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: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1177.196718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.196718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.662749 (E_RNA) where: Base-Base interactions energy: -825.023 where: short stacking energy: -351.053 Base-Backbone interact. energy: -0.937 local terms energy: -458.703043 where: bonds (distance) C4'-P energy: -103.084 bonds (distance) P-C4' energy: -118.386 flat angles C4'-P-C4' energy: -106.158 flat angles P-C4'-P energy: -55.534 tors. eta vs tors. theta energy: -75.541 Dist. restrs. and SS energy: 107.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2203.281579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.281579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.739091 (E_RNA) where: Base-Base interactions energy: -1520.876 where: short stacking energy: -681.303 Base-Backbone interact. energy: -2.191 local terms energy: -751.672832 where: bonds (distance) C4'-P energy: -148.561 bonds (distance) P-C4' energy: -143.764 flat angles C4'-P-C4' energy: -154.730 flat angles P-C4'-P energy: -101.539 tors. eta vs tors. theta energy: -203.079 Dist. restrs. and SS energy: 71.458 (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: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -2052.650509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.650509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.653726 (E_RNA) where: Base-Base interactions energy: -1434.516 where: short stacking energy: -652.736 Base-Backbone interact. energy: -4.273 local terms energy: -704.865484 where: bonds (distance) C4'-P energy: -128.673 bonds (distance) P-C4' energy: -132.334 flat angles C4'-P-C4' energy: -158.161 flat angles P-C4'-P energy: -92.547 tors. eta vs tors. theta energy: -193.151 Dist. restrs. and SS energy: 91.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -1900.355656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.355656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.492349 (E_RNA) where: Base-Base interactions energy: -1322.311 where: short stacking energy: -601.038 Base-Backbone interact. energy: -5.999 local terms energy: -664.183265 where: bonds (distance) C4'-P energy: -130.135 bonds (distance) P-C4' energy: -129.134 flat angles C4'-P-C4' energy: -155.615 flat angles P-C4'-P energy: -98.208 tors. eta vs tors. theta energy: -151.091 Dist. restrs. and SS energy: 92.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -1858.632343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.632343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.679769 (E_RNA) where: Base-Base interactions energy: -1320.274 where: short stacking energy: -594.705 Base-Backbone interact. energy: 3.116 local terms energy: -621.521652 where: bonds (distance) C4'-P energy: -111.777 bonds (distance) P-C4' energy: -143.888 flat angles C4'-P-C4' energy: -139.310 flat angles P-C4'-P energy: -67.103 tors. eta vs tors. theta energy: -159.445 Dist. restrs. and SS energy: 80.047 (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: 4 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -1697.476970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.476970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.770469 (E_RNA) where: Base-Base interactions energy: -1160.202 where: short stacking energy: -545.931 Base-Backbone interact. energy: 0.152 local terms energy: -623.720613 where: bonds (distance) C4'-P energy: -128.638 bonds (distance) P-C4' energy: -123.668 flat angles C4'-P-C4' energy: -139.061 flat angles P-C4'-P energy: -90.733 tors. eta vs tors. theta energy: -141.621 Dist. restrs. and SS energy: 86.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -1528.651122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.651122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.141637 (E_RNA) where: Base-Base interactions energy: -1070.117 where: short stacking energy: -478.031 Base-Backbone interact. energy: -1.494 local terms energy: -545.531194 where: bonds (distance) C4'-P energy: -112.360 bonds (distance) P-C4' energy: -129.927 flat angles C4'-P-C4' energy: -129.746 flat angles P-C4'-P energy: -59.878 tors. eta vs tors. theta energy: -113.619 Dist. restrs. and SS energy: 88.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -1398.743637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.743637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.528083 (E_RNA) where: Base-Base interactions energy: -994.227 where: short stacking energy: -446.313 Base-Backbone interact. energy: 2.496 local terms energy: -515.796616 where: bonds (distance) C4'-P energy: -107.257 bonds (distance) P-C4' energy: -122.190 flat angles C4'-P-C4' energy: -110.532 flat angles P-C4'-P energy: -72.065 tors. eta vs tors. theta energy: -103.753 Dist. restrs. and SS energy: 108.784 (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: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1200.898983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.898983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.432795 (E_RNA) where: Base-Base interactions energy: -809.552 where: short stacking energy: -336.056 Base-Backbone interact. energy: -3.392 local terms energy: -495.488384 where: bonds (distance) C4'-P energy: -106.669 bonds (distance) P-C4' energy: -117.742 flat angles C4'-P-C4' energy: -125.247 flat angles P-C4'-P energy: -66.618 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: 107.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2232.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.020750 (E_RNA) where: Base-Base interactions energy: -1520.985 where: short stacking energy: -704.447 Base-Backbone interact. energy: -5.943 local terms energy: -777.092431 where: bonds (distance) C4'-P energy: -151.261 bonds (distance) P-C4' energy: -160.027 flat angles C4'-P-C4' energy: -164.904 flat angles P-C4'-P energy: -101.209 tors. eta vs tors. theta energy: -199.692 Dist. restrs. and SS energy: 71.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -2096.885517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.885517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.046270 (E_RNA) where: Base-Base interactions energy: -1472.251 where: short stacking energy: -659.963 Base-Backbone interact. energy: -2.116 local terms energy: -712.679965 where: bonds (distance) C4'-P energy: -138.632 bonds (distance) P-C4' energy: -136.763 flat angles C4'-P-C4' energy: -155.818 flat angles P-C4'-P energy: -98.764 tors. eta vs tors. theta energy: -182.703 Dist. restrs. and SS energy: 90.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -1956.903788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.903788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.633116 (E_RNA) where: Base-Base interactions energy: -1383.543 where: short stacking energy: -637.004 Base-Backbone interact. energy: -0.288 local terms energy: -663.801519 where: bonds (distance) C4'-P energy: -137.947 bonds (distance) P-C4' energy: -115.975 flat angles C4'-P-C4' energy: -140.524 flat angles P-C4'-P energy: -92.863 tors. eta vs tors. theta energy: -176.492 Dist. restrs. and SS energy: 90.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -1861.763053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.763053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.029080 (E_RNA) where: Base-Base interactions energy: -1276.414 where: short stacking energy: -597.832 Base-Backbone interact. energy: -2.888 local terms energy: -678.726722 where: bonds (distance) C4'-P energy: -126.861 bonds (distance) P-C4' energy: -154.356 flat angles C4'-P-C4' energy: -139.763 flat angles P-C4'-P energy: -84.072 tors. eta vs tors. theta energy: -173.674 Dist. restrs. and SS energy: 96.266 (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: 4 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -1742.594004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.594004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.698715 (E_RNA) where: Base-Base interactions energy: -1216.116 where: short stacking energy: -551.053 Base-Backbone interact. energy: -1.838 local terms energy: -611.745508 where: bonds (distance) C4'-P energy: -126.322 bonds (distance) P-C4' energy: -126.403 flat angles C4'-P-C4' energy: -117.959 flat angles P-C4'-P energy: -81.876 tors. eta vs tors. theta energy: -159.184 Dist. restrs. and SS energy: 87.105 (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: 2 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -1463.246304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.246304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.127946 (E_RNA) where: Base-Base interactions energy: -1028.823 where: short stacking energy: -436.542 Base-Backbone interact. energy: 2.544 local terms energy: -536.848556 where: bonds (distance) C4'-P energy: -112.300 bonds (distance) P-C4' energy: -121.632 flat angles C4'-P-C4' energy: -124.447 flat angles P-C4'-P energy: -70.330 tors. eta vs tors. theta energy: -108.140 Dist. restrs. and SS energy: 99.882 (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: 8 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -1421.123962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.123962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.459176 (E_RNA) where: Base-Base interactions energy: -1003.548 where: short stacking energy: -448.656 Base-Backbone interact. energy: 2.797 local terms energy: -539.708108 where: bonds (distance) C4'-P energy: -105.120 bonds (distance) P-C4' energy: -111.507 flat angles C4'-P-C4' energy: -132.997 flat angles P-C4'-P energy: -74.324 tors. eta vs tors. theta energy: -115.760 Dist. restrs. and SS energy: 119.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1260.865745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1260.865745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.905905 (E_RNA) where: Base-Base interactions energy: -861.618 where: short stacking energy: -405.802 Base-Backbone interact. energy: -4.915 local terms energy: -504.372234 where: bonds (distance) C4'-P energy: -101.725 bonds (distance) P-C4' energy: -114.967 flat angles C4'-P-C4' energy: -129.829 flat angles P-C4'-P energy: -65.125 tors. eta vs tors. theta energy: -92.726 Dist. restrs. and SS energy: 110.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2211.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.891285 (E_RNA) where: Base-Base interactions energy: -1541.975 where: short stacking energy: -685.555 Base-Backbone interact. energy: -0.712 local terms energy: -735.203636 where: bonds (distance) C4'-P energy: -136.169 bonds (distance) P-C4' energy: -138.294 flat angles C4'-P-C4' energy: -164.551 flat angles P-C4'-P energy: -95.226 tors. eta vs tors. theta energy: -200.963 Dist. restrs. and SS energy: 66.180 (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: 1 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -2085.354527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.354527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.950867 (E_RNA) where: Base-Base interactions energy: -1462.308 where: short stacking energy: -674.730 Base-Backbone interact. energy: -0.599 local terms energy: -706.043516 where: bonds (distance) C4'-P energy: -130.949 bonds (distance) P-C4' energy: -126.641 flat angles C4'-P-C4' energy: -141.750 flat angles P-C4'-P energy: -106.200 tors. eta vs tors. theta energy: -200.504 Dist. restrs. and SS energy: 83.596 (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: 271 Temperature: 1.028571 Total energy: -1907.427393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.427393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.546925 (E_RNA) where: Base-Base interactions energy: -1316.838 where: short stacking energy: -624.425 Base-Backbone interact. energy: -0.244 local terms energy: -684.464800 where: bonds (distance) C4'-P energy: -137.763 bonds (distance) P-C4' energy: -135.739 flat angles C4'-P-C4' energy: -142.556 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -174.909 Dist. restrs. and SS energy: 94.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -1851.674794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.674794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.148072 (E_RNA) where: Base-Base interactions energy: -1315.971 where: short stacking energy: -625.373 Base-Backbone interact. energy: -0.265 local terms energy: -631.911418 where: bonds (distance) C4'-P energy: -123.305 bonds (distance) P-C4' energy: -109.350 flat angles C4'-P-C4' energy: -140.475 flat angles P-C4'-P energy: -84.856 tors. eta vs tors. theta energy: -173.925 Dist. restrs. and SS energy: 96.473 (S_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: 271 Temperature: 1.157143 Total energy: -1678.941402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.941402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.915762 (E_RNA) where: Base-Base interactions energy: -1222.816 where: short stacking energy: -530.217 Base-Backbone interact. energy: 3.648 local terms energy: -548.747327 where: bonds (distance) C4'-P energy: -108.240 bonds (distance) P-C4' energy: -115.944 flat angles C4'-P-C4' energy: -117.393 flat angles P-C4'-P energy: -78.786 tors. eta vs tors. theta energy: -128.384 Dist. restrs. and SS energy: 88.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -1507.133315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.133315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.345043 (E_RNA) where: Base-Base interactions energy: -1056.998 where: short stacking energy: -464.487 Base-Backbone interact. energy: 1.411 local terms energy: -541.757944 where: bonds (distance) C4'-P energy: -122.702 bonds (distance) P-C4' energy: -100.419 flat angles C4'-P-C4' energy: -113.278 flat angles P-C4'-P energy: -86.304 tors. eta vs tors. theta energy: -119.055 Dist. restrs. and SS energy: 90.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -1389.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1389.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.183664 (E_RNA) where: Base-Base interactions energy: -992.835 where: short stacking energy: -435.095 Base-Backbone interact. energy: -2.670 local terms energy: -490.679038 where: bonds (distance) C4'-P energy: -91.505 bonds (distance) P-C4' energy: -107.771 flat angles C4'-P-C4' energy: -117.866 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -116.088 Dist. restrs. and SS energy: 97.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1193.103578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.103578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.221064 (E_RNA) where: Base-Base interactions energy: -808.728 where: short stacking energy: -378.140 Base-Backbone interact. energy: -3.166 local terms energy: -501.326884 where: bonds (distance) C4'-P energy: -121.436 bonds (distance) P-C4' energy: -125.527 flat angles C4'-P-C4' energy: -112.564 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -92.998 Dist. restrs. and SS energy: 120.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2222.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.479897 (E_RNA) where: Base-Base interactions energy: -1514.915 where: short stacking energy: -701.225 Base-Backbone interact. energy: -1.530 local terms energy: -774.035361 where: bonds (distance) C4'-P energy: -148.258 bonds (distance) P-C4' energy: -160.052 flat angles C4'-P-C4' energy: -153.466 flat angles P-C4'-P energy: -109.160 tors. eta vs tors. theta energy: -203.099 Dist. restrs. and SS energy: 67.994 (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: 1 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -2086.154806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.771037 (E_RNA) where: Base-Base interactions energy: -1458.764 where: short stacking energy: -662.557 Base-Backbone interact. energy: 0.238 local terms energy: -723.244458 where: bonds (distance) C4'-P energy: -129.089 bonds (distance) P-C4' energy: -153.849 flat angles C4'-P-C4' energy: -150.455 flat angles P-C4'-P energy: -84.501 tors. eta vs tors. theta energy: -205.351 Dist. restrs. and SS energy: 95.616 (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: 6 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -2011.840569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.840569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.975220 (E_RNA) where: Base-Base interactions energy: -1394.013 where: short stacking energy: -646.160 Base-Backbone interact. energy: -1.647 local terms energy: -690.315480 where: bonds (distance) C4'-P energy: -136.066 bonds (distance) P-C4' energy: -140.032 flat angles C4'-P-C4' energy: -152.588 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -163.872 Dist. restrs. and SS energy: 74.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -1793.251995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.251995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.323210 (E_RNA) where: Base-Base interactions energy: -1252.118 where: short stacking energy: -556.895 Base-Backbone interact. energy: 2.456 local terms energy: -635.661261 where: bonds (distance) C4'-P energy: -132.611 bonds (distance) P-C4' energy: -124.837 flat angles C4'-P-C4' energy: -133.690 flat angles P-C4'-P energy: -84.654 tors. eta vs tors. theta energy: -159.869 Dist. restrs. and SS energy: 92.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -1657.938729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.938729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.774303 (E_RNA) where: Base-Base interactions energy: -1150.552 where: short stacking energy: -499.602 Base-Backbone interact. energy: -5.689 local terms energy: -595.533229 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -110.580 flat angles C4'-P-C4' energy: -130.262 flat angles P-C4'-P energy: -88.363 tors. eta vs tors. theta energy: -144.038 Dist. restrs. and SS energy: 93.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -1456.458177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.458177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.566280 (E_RNA) where: Base-Base interactions energy: -1038.775 where: short stacking energy: -427.266 Base-Backbone interact. energy: -0.738 local terms energy: -522.053748 where: bonds (distance) C4'-P energy: -114.418 bonds (distance) P-C4' energy: -108.918 flat angles C4'-P-C4' energy: -131.719 flat angles P-C4'-P energy: -68.077 tors. eta vs tors. theta energy: -98.922 Dist. restrs. and SS energy: 105.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -1400.978835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.978835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1494.621354 (E_RNA) where: Base-Base interactions energy: -993.877 where: short stacking energy: -430.393 Base-Backbone interact. energy: -1.218 local terms energy: -499.526423 where: bonds (distance) C4'-P energy: -107.438 bonds (distance) P-C4' energy: -87.608 flat angles C4'-P-C4' energy: -110.659 flat angles P-C4'-P energy: -75.482 tors. eta vs tors. theta energy: -118.340 Dist. restrs. and SS energy: 93.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1217.067570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.067570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.599503 (E_RNA) where: Base-Base interactions energy: -880.081 where: short stacking energy: -372.713 Base-Backbone interact. energy: 0.905 local terms energy: -442.422832 where: bonds (distance) C4'-P energy: -94.662 bonds (distance) P-C4' energy: -116.972 flat angles C4'-P-C4' energy: -80.340 flat angles P-C4'-P energy: -61.897 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: 104.532 (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: 273 Temperature: 0.900000 Total energy: -2185.823724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.823724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.369777 (E_RNA) where: Base-Base interactions energy: -1504.336 where: short stacking energy: -685.984 Base-Backbone interact. energy: -0.648 local terms energy: -746.386138 where: bonds (distance) C4'-P energy: -146.416 bonds (distance) P-C4' energy: -141.551 flat angles C4'-P-C4' energy: -159.632 flat angles P-C4'-P energy: -107.333 tors. eta vs tors. theta energy: -191.455 Dist. restrs. and SS energy: 65.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -2066.483350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.483350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.748081 (E_RNA) where: Base-Base interactions energy: -1462.270 where: short stacking energy: -651.105 Base-Backbone interact. energy: -1.239 local terms energy: -695.239380 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -133.136 flat angles C4'-P-C4' energy: -146.728 flat angles P-C4'-P energy: -85.770 tors. eta vs tors. theta energy: -197.010 Dist. restrs. and SS energy: 92.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -1946.296827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.296827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.766405 (E_RNA) where: Base-Base interactions energy: -1379.129 where: short stacking energy: -630.921 Base-Backbone interact. energy: -1.280 local terms energy: -642.357579 where: bonds (distance) C4'-P energy: -131.501 bonds (distance) P-C4' energy: -117.817 flat angles C4'-P-C4' energy: -132.058 flat angles P-C4'-P energy: -93.061 tors. eta vs tors. theta energy: -167.921 Dist. restrs. and SS energy: 76.470 (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: 5 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -1828.494071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.494071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.851895 (E_RNA) where: Base-Base interactions energy: -1283.105 where: short stacking energy: -593.803 Base-Backbone interact. energy: -2.712 local terms energy: -634.035452 where: bonds (distance) C4'-P energy: -118.467 bonds (distance) P-C4' energy: -137.994 flat angles C4'-P-C4' energy: -121.652 flat angles P-C4'-P energy: -79.246 tors. eta vs tors. theta energy: -176.676 Dist. restrs. and SS energy: 91.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -1660.791882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.791882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.474980 (E_RNA) where: Base-Base interactions energy: -1124.545 where: short stacking energy: -532.920 Base-Backbone interact. energy: -2.973 local terms energy: -618.957019 where: bonds (distance) C4'-P energy: -122.627 bonds (distance) P-C4' energy: -123.265 flat angles C4'-P-C4' energy: -136.246 flat angles P-C4'-P energy: -80.871 tors. eta vs tors. theta energy: -155.948 Dist. restrs. and SS energy: 85.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -1500.396815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.396815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.398257 (E_RNA) where: Base-Base interactions energy: -1028.458 where: short stacking energy: -437.653 Base-Backbone interact. energy: 0.067 local terms energy: -557.006627 where: bonds (distance) C4'-P energy: -127.266 bonds (distance) P-C4' energy: -106.481 flat angles C4'-P-C4' energy: -118.910 flat angles P-C4'-P energy: -93.376 tors. eta vs tors. theta energy: -110.974 Dist. restrs. and SS energy: 85.001 (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: 8 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -1406.218507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.218507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.594698 (E_RNA) where: Base-Base interactions energy: -1016.942 where: short stacking energy: -433.509 Base-Backbone interact. energy: -1.992 local terms energy: -491.660368 where: bonds (distance) C4'-P energy: -99.213 bonds (distance) P-C4' energy: -107.746 flat angles C4'-P-C4' energy: -126.193 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -111.182 Dist. restrs. and SS energy: 104.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1231.583048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.583048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.865222 (E_RNA) where: Base-Base interactions energy: -830.858 where: short stacking energy: -384.980 Base-Backbone interact. energy: 3.465 local terms energy: -510.471975 where: bonds (distance) C4'-P energy: -126.382 bonds (distance) P-C4' energy: -111.090 flat angles C4'-P-C4' energy: -125.105 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -95.909 Dist. restrs. and SS energy: 106.282 (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: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2211.119595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.119595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.759268 (E_RNA) where: Base-Base interactions energy: -1514.044 where: short stacking energy: -686.371 Base-Backbone interact. energy: 3.020 local terms energy: -767.735282 where: bonds (distance) C4'-P energy: -149.580 bonds (distance) P-C4' energy: -142.835 flat angles C4'-P-C4' energy: -160.561 flat angles P-C4'-P energy: -110.645 tors. eta vs tors. theta energy: -204.115 Dist. restrs. and SS energy: 67.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -2109.510505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.510505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.759797 (E_RNA) where: Base-Base interactions energy: -1468.094 where: short stacking energy: -670.124 Base-Backbone interact. energy: -2.752 local terms energy: -733.913606 where: bonds (distance) C4'-P energy: -137.401 bonds (distance) P-C4' energy: -146.042 flat angles C4'-P-C4' energy: -148.063 flat angles P-C4'-P energy: -100.100 tors. eta vs tors. theta energy: -202.307 Dist. restrs. and SS energy: 95.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -1928.028196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.028196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.895418 (E_RNA) where: Base-Base interactions energy: -1350.755 where: short stacking energy: -630.267 Base-Backbone interact. energy: -1.161 local terms energy: -670.979860 where: bonds (distance) C4'-P energy: -133.415 bonds (distance) P-C4' energy: -135.428 flat angles C4'-P-C4' energy: -145.560 flat angles P-C4'-P energy: -93.529 tors. eta vs tors. theta energy: -163.047 Dist. restrs. and SS energy: 94.867 (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: 5 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -1841.489674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.489674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.965145 (E_RNA) where: Base-Base interactions energy: -1273.206 where: short stacking energy: -576.660 Base-Backbone interact. energy: -3.750 local terms energy: -650.009306 where: bonds (distance) C4'-P energy: -128.758 bonds (distance) P-C4' energy: -125.885 flat angles C4'-P-C4' energy: -144.472 flat angles P-C4'-P energy: -81.459 tors. eta vs tors. theta energy: -169.435 Dist. restrs. and SS energy: 85.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -1559.142718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.142718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.028082 (E_RNA) where: Base-Base interactions energy: -1094.846 where: short stacking energy: -503.349 Base-Backbone interact. energy: 2.812 local terms energy: -569.994392 where: bonds (distance) C4'-P energy: -122.141 bonds (distance) P-C4' energy: -121.045 flat angles C4'-P-C4' energy: -144.636 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -134.242 Dist. restrs. and SS energy: 102.885 (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: 4 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -1551.224910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.224910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.980364 (E_RNA) where: Base-Base interactions energy: -1066.831 where: short stacking energy: -510.617 Base-Backbone interact. energy: 2.767 local terms energy: -571.916262 where: bonds (distance) C4'-P energy: -121.229 bonds (distance) P-C4' energy: -114.955 flat angles C4'-P-C4' energy: -123.434 flat angles P-C4'-P energy: -68.700 tors. eta vs tors. theta energy: -143.598 Dist. restrs. and SS energy: 84.755 (S_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: 274 Temperature: 1.285714 Total energy: -1465.749391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.749391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.117501 (E_RNA) where: Base-Base interactions energy: -1039.469 where: short stacking energy: -453.616 Base-Backbone interact. energy: -0.519 local terms energy: -543.129794 where: bonds (distance) C4'-P energy: -98.589 bonds (distance) P-C4' energy: -129.779 flat angles C4'-P-C4' energy: -113.836 flat angles P-C4'-P energy: -74.069 tors. eta vs tors. theta energy: -126.856 Dist. restrs. and SS energy: 117.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1247.036613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.036613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.221335 (E_RNA) where: Base-Base interactions energy: -863.899 where: short stacking energy: -376.564 Base-Backbone interact. energy: 0.108 local terms energy: -472.430270 where: bonds (distance) C4'-P energy: -108.167 bonds (distance) P-C4' energy: -103.814 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -66.976 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 89.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2228.428857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.428857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.063093 (E_RNA) where: Base-Base interactions energy: -1525.250 where: short stacking energy: -688.384 Base-Backbone interact. energy: -2.328 local terms energy: -776.484652 where: bonds (distance) C4'-P energy: -154.148 bonds (distance) P-C4' energy: -148.470 flat angles C4'-P-C4' energy: -161.742 flat angles P-C4'-P energy: -109.686 tors. eta vs tors. theta energy: -202.438 Dist. restrs. and SS energy: 75.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -2123.465362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.465362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.066159 (E_RNA) where: Base-Base interactions energy: -1509.645 where: short stacking energy: -681.266 Base-Backbone interact. energy: -0.925 local terms energy: -706.495597 where: bonds (distance) C4'-P energy: -145.885 bonds (distance) P-C4' energy: -127.228 flat angles C4'-P-C4' energy: -139.381 flat angles P-C4'-P energy: -100.890 tors. eta vs tors. theta energy: -193.112 Dist. restrs. and SS energy: 93.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -1963.532248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.532248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.843442 (E_RNA) where: Base-Base interactions energy: -1338.229 where: short stacking energy: -626.138 Base-Backbone interact. energy: -0.399 local terms energy: -707.215628 where: bonds (distance) C4'-P energy: -133.984 bonds (distance) P-C4' energy: -143.826 flat angles C4'-P-C4' energy: -149.118 flat angles P-C4'-P energy: -106.517 tors. eta vs tors. theta energy: -173.771 Dist. restrs. and SS energy: 82.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -1830.622502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.622502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.130373 (E_RNA) where: Base-Base interactions energy: -1284.745 where: short stacking energy: -581.319 Base-Backbone interact. energy: -0.795 local terms energy: -637.590843 where: bonds (distance) C4'-P energy: -114.645 bonds (distance) P-C4' energy: -136.295 flat angles C4'-P-C4' energy: -138.998 flat angles P-C4'-P energy: -88.585 tors. eta vs tors. theta energy: -159.067 Dist. restrs. and SS energy: 92.508 (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: 2 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -1580.983102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.983102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.668641 (E_RNA) where: Base-Base interactions energy: -1107.398 where: short stacking energy: -490.778 Base-Backbone interact. energy: 7.167 local terms energy: -584.437805 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -127.426 flat angles C4'-P-C4' energy: -130.947 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -114.379 Dist. restrs. and SS energy: 103.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -1494.260436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.260436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.017670 (E_RNA) where: Base-Base interactions energy: -1078.414 where: short stacking energy: -469.797 Base-Backbone interact. energy: -0.230 local terms energy: -521.373901 where: bonds (distance) C4'-P energy: -100.882 bonds (distance) P-C4' energy: -105.894 flat angles C4'-P-C4' energy: -132.709 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -132.957 Dist. restrs. and SS energy: 105.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -1487.689529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.689529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.597004 (E_RNA) where: Base-Base interactions energy: -1035.556 where: short stacking energy: -481.400 Base-Backbone interact. energy: -2.003 local terms energy: -536.037641 where: bonds (distance) C4'-P energy: -95.731 bonds (distance) P-C4' energy: -108.346 flat angles C4'-P-C4' energy: -127.447 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -124.883 Dist. restrs. and SS energy: 85.907 (S_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: 275 Temperature: 1.350000 Total energy: -1211.759636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.759636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.466658 (E_RNA) where: Base-Base interactions energy: -847.461 where: short stacking energy: -385.930 Base-Backbone interact. energy: 4.892 local terms energy: -481.897239 where: bonds (distance) C4'-P energy: -129.142 bonds (distance) P-C4' energy: -127.443 flat angles C4'-P-C4' energy: -100.744 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -88.909 Dist. restrs. and SS energy: 112.707 (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: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2225.940516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.940516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.118459 (E_RNA) where: Base-Base interactions energy: -1508.629 where: short stacking energy: -687.879 Base-Backbone interact. energy: 1.273 local terms energy: -787.762985 where: bonds (distance) C4'-P energy: -160.583 bonds (distance) P-C4' energy: -149.488 flat angles C4'-P-C4' energy: -159.144 flat angles P-C4'-P energy: -110.729 tors. eta vs tors. theta energy: -207.819 Dist. restrs. and SS energy: 69.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -2038.135770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.135770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.364978 (E_RNA) where: Base-Base interactions energy: -1432.169 where: short stacking energy: -649.088 Base-Backbone interact. energy: -2.395 local terms energy: -682.800888 where: bonds (distance) C4'-P energy: -113.963 bonds (distance) P-C4' energy: -137.606 flat angles C4'-P-C4' energy: -143.274 flat angles P-C4'-P energy: -89.382 tors. eta vs tors. theta energy: -198.576 Dist. restrs. and SS energy: 79.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -1963.637430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.637430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.991039 (E_RNA) where: Base-Base interactions energy: -1351.268 where: short stacking energy: -614.253 Base-Backbone interact. energy: -1.456 local terms energy: -691.266646 where: bonds (distance) C4'-P energy: -139.423 bonds (distance) P-C4' energy: -143.334 flat angles C4'-P-C4' energy: -141.079 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -176.926 Dist. restrs. and SS energy: 80.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -1830.277242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.277242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.241685 (E_RNA) where: Base-Base interactions energy: -1307.383 where: short stacking energy: -570.857 Base-Backbone interact. energy: 0.557 local terms energy: -608.415724 where: bonds (distance) C4'-P energy: -123.805 bonds (distance) P-C4' energy: -114.444 flat angles C4'-P-C4' energy: -121.219 flat angles P-C4'-P energy: -94.051 tors. eta vs tors. theta energy: -154.897 Dist. restrs. and SS energy: 84.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -1694.226964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.226964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.534826 (E_RNA) where: Base-Base interactions energy: -1178.760 where: short stacking energy: -549.054 Base-Backbone interact. energy: -0.823 local terms energy: -597.952261 where: bonds (distance) C4'-P energy: -110.230 bonds (distance) P-C4' energy: -127.202 flat angles C4'-P-C4' energy: -137.744 flat angles P-C4'-P energy: -86.654 tors. eta vs tors. theta energy: -136.122 Dist. restrs. and SS energy: 83.308 (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: 8 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -1525.301451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.301451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.572315 (E_RNA) where: Base-Base interactions energy: -1105.010 where: short stacking energy: -481.530 Base-Backbone interact. energy: -1.396 local terms energy: -548.165770 where: bonds (distance) C4'-P energy: -116.829 bonds (distance) P-C4' energy: -121.571 flat angles C4'-P-C4' energy: -122.073 flat angles P-C4'-P energy: -61.765 tors. eta vs tors. theta energy: -125.927 Dist. restrs. and SS energy: 129.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -1507.763688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.763688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.476878 (E_RNA) where: Base-Base interactions energy: -1060.128 where: short stacking energy: -498.500 Base-Backbone interact. energy: 9.187 local terms energy: -551.535574 where: bonds (distance) C4'-P energy: -100.920 bonds (distance) P-C4' energy: -122.191 flat angles C4'-P-C4' energy: -110.832 flat angles P-C4'-P energy: -69.112 tors. eta vs tors. theta energy: -148.482 Dist. restrs. and SS energy: 94.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1137.248235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.248235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.283853 (E_RNA) where: Base-Base interactions energy: -772.915 where: short stacking energy: -336.925 Base-Backbone interact. energy: -3.553 local terms energy: -488.815585 where: bonds (distance) C4'-P energy: -104.454 bonds (distance) P-C4' energy: -120.230 flat angles C4'-P-C4' energy: -117.359 flat angles P-C4'-P energy: -59.308 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 128.036 (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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2233.442958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.442958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.561114 (E_RNA) where: Base-Base interactions energy: -1531.621 where: short stacking energy: -692.099 Base-Backbone interact. energy: -2.786 local terms energy: -772.154288 where: bonds (distance) C4'-P energy: -143.580 bonds (distance) P-C4' energy: -147.996 flat angles C4'-P-C4' energy: -171.177 flat angles P-C4'-P energy: -97.538 tors. eta vs tors. theta energy: -211.862 Dist. restrs. and SS energy: 73.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -2097.077701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.077701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.388752 (E_RNA) where: Base-Base interactions energy: -1454.915 where: short stacking energy: -675.536 Base-Backbone interact. energy: -0.722 local terms energy: -729.752079 where: bonds (distance) C4'-P energy: -144.212 bonds (distance) P-C4' energy: -139.057 flat angles C4'-P-C4' energy: -147.149 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -197.582 Dist. restrs. and SS energy: 88.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -1990.943303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.823637 (E_RNA) where: Base-Base interactions energy: -1414.647 where: short stacking energy: -639.331 Base-Backbone interact. energy: 0.193 local terms energy: -658.369041 where: bonds (distance) C4'-P energy: -114.127 bonds (distance) P-C4' energy: -117.010 flat angles C4'-P-C4' energy: -144.380 flat angles P-C4'-P energy: -97.597 tors. eta vs tors. theta energy: -185.255 Dist. restrs. and SS energy: 81.880 (S_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: 1.092857 Total energy: -1839.199084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.199084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.588948 (E_RNA) where: Base-Base interactions energy: -1312.128 where: short stacking energy: -569.832 Base-Backbone interact. energy: -0.716 local terms energy: -619.745205 where: bonds (distance) C4'-P energy: -125.294 bonds (distance) P-C4' energy: -110.091 flat angles C4'-P-C4' energy: -135.444 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -162.552 Dist. restrs. and SS energy: 93.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -1672.881372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.881372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.526746 (E_RNA) where: Base-Base interactions energy: -1199.561 where: short stacking energy: -543.057 Base-Backbone interact. energy: -1.849 local terms energy: -563.117469 where: bonds (distance) C4'-P energy: -96.887 bonds (distance) P-C4' energy: -122.982 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -67.507 tors. eta vs tors. theta energy: -150.311 Dist. restrs. and SS energy: 91.645 (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: 8 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -1507.270557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.270557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.512643 (E_RNA) where: Base-Base interactions energy: -1086.301 where: short stacking energy: -477.143 Base-Backbone interact. energy: -0.700 local terms energy: -530.511412 where: bonds (distance) C4'-P energy: -97.170 bonds (distance) P-C4' energy: -108.184 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -62.229 tors. eta vs tors. theta energy: -129.091 Dist. restrs. and SS energy: 110.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -1517.563253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.563253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.896632 (E_RNA) where: Base-Base interactions energy: -1062.216 where: short stacking energy: -514.247 Base-Backbone interact. energy: -0.306 local terms energy: -541.374895 where: bonds (distance) C4'-P energy: -101.932 bonds (distance) P-C4' energy: -104.007 flat angles C4'-P-C4' energy: -124.072 flat angles P-C4'-P energy: -73.693 tors. eta vs tors. theta energy: -137.671 Dist. restrs. and SS energy: 86.333 (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: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1153.443684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.443684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.203338 (E_RNA) where: Base-Base interactions energy: -777.038 where: short stacking energy: -333.701 Base-Backbone interact. energy: -1.797 local terms energy: -497.368450 where: bonds (distance) C4'-P energy: -105.744 bonds (distance) P-C4' energy: -119.351 flat angles C4'-P-C4' energy: -111.821 flat angles P-C4'-P energy: -69.868 tors. eta vs tors. theta energy: -90.585 Dist. restrs. and SS energy: 122.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2212.794795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.794795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.037201 (E_RNA) where: Base-Base interactions energy: -1529.080 where: short stacking energy: -704.876 Base-Backbone interact. energy: -5.063 local terms energy: -747.894062 where: bonds (distance) C4'-P energy: -145.415 bonds (distance) P-C4' energy: -127.849 flat angles C4'-P-C4' energy: -166.012 flat angles P-C4'-P energy: -100.167 tors. eta vs tors. theta energy: -208.451 Dist. restrs. and SS energy: 69.242 (S_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: 278 Temperature: 0.964286 Total energy: -2058.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.277963 (E_RNA) where: Base-Base interactions energy: -1436.490 where: short stacking energy: -669.002 Base-Backbone interact. energy: -3.953 local terms energy: -703.834796 where: bonds (distance) C4'-P energy: -140.130 bonds (distance) P-C4' energy: -129.371 flat angles C4'-P-C4' energy: -157.308 flat angles P-C4'-P energy: -87.118 tors. eta vs tors. theta energy: -189.908 Dist. restrs. and SS energy: 85.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -2000.916557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.916557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.094894 (E_RNA) where: Base-Base interactions energy: -1435.367 where: short stacking energy: -615.949 Base-Backbone interact. energy: -0.481 local terms energy: -646.246868 where: bonds (distance) C4'-P energy: -129.188 bonds (distance) P-C4' energy: -128.299 flat angles C4'-P-C4' energy: -124.676 flat angles P-C4'-P energy: -80.561 tors. eta vs tors. theta energy: -183.523 Dist. restrs. and SS energy: 81.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -1811.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.102757 (E_RNA) where: Base-Base interactions energy: -1268.112 where: short stacking energy: -578.214 Base-Backbone interact. energy: -1.466 local terms energy: -623.524902 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -112.221 flat angles C4'-P-C4' energy: -132.697 flat angles P-C4'-P energy: -89.764 tors. eta vs tors. theta energy: -166.046 Dist. restrs. and SS energy: 81.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -1649.604280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.604280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.576810 (E_RNA) where: Base-Base interactions energy: -1157.379 where: short stacking energy: -500.926 Base-Backbone interact. energy: -0.806 local terms energy: -581.392688 where: bonds (distance) C4'-P energy: -111.773 bonds (distance) P-C4' energy: -123.428 flat angles C4'-P-C4' energy: -133.564 flat angles P-C4'-P energy: -84.157 tors. eta vs tors. theta energy: -128.471 Dist. restrs. and SS energy: 89.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -1519.422239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.422239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.375226 (E_RNA) where: Base-Base interactions energy: -1103.218 where: short stacking energy: -478.285 Base-Backbone interact. energy: 3.700 local terms energy: -536.857229 where: bonds (distance) C4'-P energy: -113.057 bonds (distance) P-C4' energy: -122.027 flat angles C4'-P-C4' energy: -115.232 flat angles P-C4'-P energy: -63.390 tors. eta vs tors. theta energy: -123.151 Dist. restrs. and SS energy: 116.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -1470.476032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.476032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.158821 (E_RNA) where: Base-Base interactions energy: -995.514 where: short stacking energy: -485.808 Base-Backbone interact. energy: 0.496 local terms energy: -564.140974 where: bonds (distance) C4'-P energy: -122.939 bonds (distance) P-C4' energy: -117.339 flat angles C4'-P-C4' energy: -116.429 flat angles P-C4'-P energy: -75.419 tors. eta vs tors. theta energy: -132.015 Dist. restrs. and SS energy: 88.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1147.861850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.861850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.736099 (E_RNA) where: Base-Base interactions energy: -772.628 where: short stacking energy: -340.492 Base-Backbone interact. energy: 2.454 local terms energy: -481.562526 where: bonds (distance) C4'-P energy: -110.222 bonds (distance) P-C4' energy: -98.730 flat angles C4'-P-C4' energy: -111.961 flat angles P-C4'-P energy: -77.640 tors. eta vs tors. theta energy: -83.008 Dist. restrs. and SS energy: 103.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2222.844034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.844034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.813010 (E_RNA) where: Base-Base interactions energy: -1523.536 where: short stacking energy: -701.114 Base-Backbone interact. energy: -4.370 local terms energy: -763.906117 where: bonds (distance) C4'-P energy: -149.776 bonds (distance) P-C4' energy: -142.451 flat angles C4'-P-C4' energy: -151.218 flat angles P-C4'-P energy: -110.194 tors. eta vs tors. theta energy: -210.267 Dist. restrs. and SS energy: 68.969 (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: 1 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -2067.787742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.787742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.307836 (E_RNA) where: Base-Base interactions energy: -1479.472 where: short stacking energy: -687.737 Base-Backbone interact. energy: -2.129 local terms energy: -664.706327 where: bonds (distance) C4'-P energy: -121.174 bonds (distance) P-C4' energy: -121.736 flat angles C4'-P-C4' energy: -150.469 flat angles P-C4'-P energy: -79.480 tors. eta vs tors. theta energy: -191.847 Dist. restrs. and SS energy: 78.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -1978.190652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.190652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.091660 (E_RNA) where: Base-Base interactions energy: -1368.471 where: short stacking energy: -609.137 Base-Backbone interact. energy: -1.907 local terms energy: -681.713595 where: bonds (distance) C4'-P energy: -121.890 bonds (distance) P-C4' energy: -128.991 flat angles C4'-P-C4' energy: -147.437 flat angles P-C4'-P energy: -96.051 tors. eta vs tors. theta energy: -187.345 Dist. restrs. and SS energy: 73.901 (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: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -1771.627406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.627406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.103980 (E_RNA) where: Base-Base interactions energy: -1256.544 where: short stacking energy: -543.150 Base-Backbone interact. energy: 4.645 local terms energy: -609.204291 where: bonds (distance) C4'-P energy: -108.562 bonds (distance) P-C4' energy: -130.846 flat angles C4'-P-C4' energy: -130.960 flat angles P-C4'-P energy: -91.405 tors. eta vs tors. theta energy: -147.431 Dist. restrs. and SS energy: 89.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -1581.022193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.022193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.259446 (E_RNA) where: Base-Base interactions energy: -1125.721 where: short stacking energy: -493.110 Base-Backbone interact. energy: 5.599 local terms energy: -560.137891 where: bonds (distance) C4'-P energy: -114.260 bonds (distance) P-C4' energy: -128.207 flat angles C4'-P-C4' energy: -125.894 flat angles P-C4'-P energy: -71.383 tors. eta vs tors. theta energy: -120.394 Dist. restrs. and SS energy: 99.237 (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: 4 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -1608.185833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.185833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.079954 (E_RNA) where: Base-Base interactions energy: -1116.123 where: short stacking energy: -525.353 Base-Backbone interact. energy: -0.926 local terms energy: -578.031784 where: bonds (distance) C4'-P energy: -119.034 bonds (distance) P-C4' energy: -104.669 flat angles C4'-P-C4' energy: -131.928 flat angles P-C4'-P energy: -73.596 tors. eta vs tors. theta energy: -148.805 Dist. restrs. and SS energy: 86.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -1426.879041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.879041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.114646 (E_RNA) where: Base-Base interactions energy: -996.147 where: short stacking energy: -415.821 Base-Backbone interact. energy: -1.744 local terms energy: -546.223695 where: bonds (distance) C4'-P energy: -101.908 bonds (distance) P-C4' energy: -119.197 flat angles C4'-P-C4' energy: -136.771 flat angles P-C4'-P energy: -71.748 tors. eta vs tors. theta energy: -116.599 Dist. restrs. and SS energy: 117.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1112.177043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.177043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.851545 (E_RNA) where: Base-Base interactions energy: -759.555 where: short stacking energy: -327.451 Base-Backbone interact. energy: 4.592 local terms energy: -472.887912 where: bonds (distance) C4'-P energy: -119.298 bonds (distance) P-C4' energy: -110.585 flat angles C4'-P-C4' energy: -110.816 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 115.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2197.601733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.601733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.383134 (E_RNA) where: Base-Base interactions energy: -1528.205 where: short stacking energy: -719.718 Base-Backbone interact. energy: -2.534 local terms energy: -738.644549 where: bonds (distance) C4'-P energy: -138.272 bonds (distance) P-C4' energy: -142.260 flat angles C4'-P-C4' energy: -150.861 flat angles P-C4'-P energy: -94.375 tors. eta vs tors. theta energy: -212.876 Dist. restrs. and SS energy: 71.781 (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: 1 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -2086.449043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.449043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.301756 (E_RNA) where: Base-Base interactions energy: -1452.899 where: short stacking energy: -635.597 Base-Backbone interact. energy: 1.431 local terms energy: -704.833343 where: bonds (distance) C4'-P energy: -148.218 bonds (distance) P-C4' energy: -140.663 flat angles C4'-P-C4' energy: -141.247 flat angles P-C4'-P energy: -92.062 tors. eta vs tors. theta energy: -182.643 Dist. restrs. and SS energy: 69.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -1990.743293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.743293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.951228 (E_RNA) where: Base-Base interactions energy: -1398.018 where: short stacking energy: -632.772 Base-Backbone interact. energy: -3.212 local terms energy: -672.721370 where: bonds (distance) C4'-P energy: -123.789 bonds (distance) P-C4' energy: -131.066 flat angles C4'-P-C4' energy: -136.068 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -183.162 Dist. restrs. and SS energy: 83.208 (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: 5 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -1803.298401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.298401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.282375 (E_RNA) where: Base-Base interactions energy: -1244.056 where: short stacking energy: -571.788 Base-Backbone interact. energy: -0.318 local terms energy: -643.908665 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -127.613 flat angles C4'-P-C4' energy: -134.694 flat angles P-C4'-P energy: -87.782 tors. eta vs tors. theta energy: -170.406 Dist. restrs. and SS energy: 84.984 (S_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: 280 Temperature: 1.157143 Total energy: -1635.783826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.783826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.333803 (E_RNA) where: Base-Base interactions energy: -1129.445 where: short stacking energy: -511.753 Base-Backbone interact. energy: -0.471 local terms energy: -600.417194 where: bonds (distance) C4'-P energy: -117.061 bonds (distance) P-C4' energy: -120.162 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -148.185 Dist. restrs. and SS energy: 94.550 (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: 2 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -1597.363536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.363536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.395371 (E_RNA) where: Base-Base interactions energy: -1132.975 where: short stacking energy: -475.653 Base-Backbone interact. energy: -0.022 local terms energy: -562.398383 where: bonds (distance) C4'-P energy: -115.007 bonds (distance) P-C4' energy: -119.153 flat angles C4'-P-C4' energy: -130.063 flat angles P-C4'-P energy: -69.806 tors. eta vs tors. theta energy: -128.370 Dist. restrs. and SS energy: 98.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -1429.597794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.597794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.417253 (E_RNA) where: Base-Base interactions energy: -1010.402 where: short stacking energy: -441.152 Base-Backbone interact. energy: -1.795 local terms energy: -531.220379 where: bonds (distance) C4'-P energy: -97.255 bonds (distance) P-C4' energy: -117.344 flat angles C4'-P-C4' energy: -119.291 flat angles P-C4'-P energy: -69.396 tors. eta vs tors. theta energy: -127.935 Dist. restrs. and SS energy: 113.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1158.961714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.961714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.937560 (E_RNA) where: Base-Base interactions energy: -822.310 where: short stacking energy: -355.378 Base-Backbone interact. energy: 1.704 local terms energy: -459.331349 where: bonds (distance) C4'-P energy: -99.919 bonds (distance) P-C4' energy: -111.778 flat angles C4'-P-C4' energy: -114.316 flat angles P-C4'-P energy: -55.124 tors. eta vs tors. theta energy: -78.195 Dist. restrs. and SS energy: 120.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2219.581208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.581208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.709118 (E_RNA) where: Base-Base interactions energy: -1531.978 where: short stacking energy: -709.681 Base-Backbone interact. energy: -0.476 local terms energy: -754.255931 where: bonds (distance) C4'-P energy: -136.212 bonds (distance) P-C4' energy: -152.819 flat angles C4'-P-C4' energy: -158.797 flat angles P-C4'-P energy: -101.591 tors. eta vs tors. theta energy: -204.838 Dist. restrs. and SS energy: 67.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -2043.091641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.091641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.793355 (E_RNA) where: Base-Base interactions energy: -1406.359 where: short stacking energy: -648.814 Base-Backbone interact. energy: -0.017 local terms energy: -711.417765 where: bonds (distance) C4'-P energy: -136.790 bonds (distance) P-C4' energy: -145.065 flat angles C4'-P-C4' energy: -140.357 flat angles P-C4'-P energy: -96.386 tors. eta vs tors. theta energy: -192.820 Dist. restrs. and SS energy: 74.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -1951.468214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.468214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.182800 (E_RNA) where: Base-Base interactions energy: -1348.401 where: short stacking energy: -606.784 Base-Backbone interact. energy: -1.567 local terms energy: -676.214703 where: bonds (distance) C4'-P energy: -108.690 bonds (distance) P-C4' energy: -151.891 flat angles C4'-P-C4' energy: -140.637 flat angles P-C4'-P energy: -105.126 tors. eta vs tors. theta energy: -169.871 Dist. restrs. and SS energy: 74.715 (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: 5 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -1816.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.412211 (E_RNA) where: Base-Base interactions energy: -1246.196 where: short stacking energy: -584.484 Base-Backbone interact. energy: 0.673 local terms energy: -658.888324 where: bonds (distance) C4'-P energy: -120.973 bonds (distance) P-C4' energy: -143.534 flat angles C4'-P-C4' energy: -129.705 flat angles P-C4'-P energy: -93.683 tors. eta vs tors. theta energy: -170.993 Dist. restrs. and SS energy: 87.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -1645.033172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.033172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.643442 (E_RNA) where: Base-Base interactions energy: -1097.113 where: short stacking energy: -533.300 Base-Backbone interact. energy: 1.886 local terms energy: -629.416506 where: bonds (distance) C4'-P energy: -112.788 bonds (distance) P-C4' energy: -136.435 flat angles C4'-P-C4' energy: -138.763 flat angles P-C4'-P energy: -88.834 tors. eta vs tors. theta energy: -152.595 Dist. restrs. and SS energy: 79.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -1523.578071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.578071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.816382 (E_RNA) where: Base-Base interactions energy: -1082.435 where: short stacking energy: -472.689 Base-Backbone interact. energy: -2.337 local terms energy: -532.044468 where: bonds (distance) C4'-P energy: -102.488 bonds (distance) P-C4' energy: -119.251 flat angles C4'-P-C4' energy: -101.133 flat angles P-C4'-P energy: -88.270 tors. eta vs tors. theta energy: -120.903 Dist. restrs. and SS energy: 93.238 (S_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: 281 Temperature: 1.285714 Total energy: -1465.346168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.346168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.697243 (E_RNA) where: Base-Base interactions energy: -1063.491 where: short stacking energy: -478.458 Base-Backbone interact. energy: 0.303 local terms energy: -519.508533 where: bonds (distance) C4'-P energy: -117.428 bonds (distance) P-C4' energy: -98.311 flat angles C4'-P-C4' energy: -118.634 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -118.063 Dist. restrs. and SS energy: 117.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1138.533232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.533232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.525604 (E_RNA) where: Base-Base interactions energy: -840.679 where: short stacking energy: -385.437 Base-Backbone interact. energy: 5.861 local terms energy: -412.707466 where: bonds (distance) C4'-P energy: -90.407 bonds (distance) P-C4' energy: -93.332 flat angles C4'-P-C4' energy: -92.903 flat angles P-C4'-P energy: -64.367 tors. eta vs tors. theta energy: -71.698 Dist. restrs. and SS energy: 108.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2215.427525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.427525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.490805 (E_RNA) where: Base-Base interactions energy: -1544.192 where: short stacking energy: -723.086 Base-Backbone interact. energy: 0.054 local terms energy: -739.352433 where: bonds (distance) C4'-P energy: -160.579 bonds (distance) P-C4' energy: -130.787 flat angles C4'-P-C4' energy: -152.224 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -201.846 Dist. restrs. and SS energy: 68.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -2108.328450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.328450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.439601 (E_RNA) where: Base-Base interactions energy: -1490.768 where: short stacking energy: -674.423 Base-Backbone interact. energy: -3.097 local terms energy: -696.574889 where: bonds (distance) C4'-P energy: -118.227 bonds (distance) P-C4' energy: -140.355 flat angles C4'-P-C4' energy: -150.376 flat angles P-C4'-P energy: -95.244 tors. eta vs tors. theta energy: -192.372 Dist. restrs. and SS energy: 82.111 (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: 6 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -1961.851854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.851854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.350736 (E_RNA) where: Base-Base interactions energy: -1358.984 where: short stacking energy: -609.919 Base-Backbone interact. energy: -3.212 local terms energy: -679.154882 where: bonds (distance) C4'-P energy: -129.147 bonds (distance) P-C4' energy: -144.171 flat angles C4'-P-C4' energy: -150.389 flat angles P-C4'-P energy: -86.524 tors. eta vs tors. theta energy: -168.923 Dist. restrs. and SS energy: 79.499 (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: 5 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -1779.133530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.133530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.136652 (E_RNA) where: Base-Base interactions energy: -1246.359 where: short stacking energy: -550.859 Base-Backbone interact. energy: -3.746 local terms energy: -613.031115 where: bonds (distance) C4'-P energy: -110.981 bonds (distance) P-C4' energy: -115.815 flat angles C4'-P-C4' energy: -141.227 flat angles P-C4'-P energy: -93.121 tors. eta vs tors. theta energy: -151.887 Dist. restrs. and SS energy: 84.003 (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: 4 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -1677.356859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.356859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.138284 (E_RNA) where: Base-Base interactions energy: -1178.981 where: short stacking energy: -538.069 Base-Backbone interact. energy: -1.794 local terms energy: -582.364215 where: bonds (distance) C4'-P energy: -125.476 bonds (distance) P-C4' energy: -109.349 flat angles C4'-P-C4' energy: -133.243 flat angles P-C4'-P energy: -76.174 tors. eta vs tors. theta energy: -138.122 Dist. restrs. and SS energy: 85.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -1494.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.997071 (E_RNA) where: Base-Base interactions energy: -1044.086 where: short stacking energy: -477.384 Base-Backbone interact. energy: 0.779 local terms energy: -551.690140 where: bonds (distance) C4'-P energy: -102.314 bonds (distance) P-C4' energy: -120.505 flat angles C4'-P-C4' energy: -121.470 flat angles P-C4'-P energy: -88.211 tors. eta vs tors. theta energy: -119.191 Dist. restrs. and SS energy: 100.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -1417.590982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.590982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.165958 (E_RNA) where: Base-Base interactions energy: -1007.088 where: short stacking energy: -444.904 Base-Backbone interact. energy: -2.087 local terms energy: -512.991442 where: bonds (distance) C4'-P energy: -103.451 bonds (distance) P-C4' energy: -128.582 flat angles C4'-P-C4' energy: -99.696 flat angles P-C4'-P energy: -70.478 tors. eta vs tors. theta energy: -110.785 Dist. restrs. and SS energy: 104.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1197.581326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.581326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.452435 (E_RNA) where: Base-Base interactions energy: -818.297 where: short stacking energy: -342.249 Base-Backbone interact. energy: -1.797 local terms energy: -484.357607 where: bonds (distance) C4'-P energy: -115.082 bonds (distance) P-C4' energy: -126.885 flat angles C4'-P-C4' energy: -108.327 flat angles P-C4'-P energy: -56.521 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: 106.871 (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: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2192.896109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.896109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.179468 (E_RNA) where: Base-Base interactions energy: -1530.284 where: short stacking energy: -675.590 Base-Backbone interact. energy: -1.265 local terms energy: -734.630579 where: bonds (distance) C4'-P energy: -130.790 bonds (distance) P-C4' energy: -151.744 flat angles C4'-P-C4' energy: -160.026 flat angles P-C4'-P energy: -91.549 tors. eta vs tors. theta energy: -200.522 Dist. restrs. and SS energy: 73.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -2079.462893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.462893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.368405 (E_RNA) where: Base-Base interactions energy: -1473.106 where: short stacking energy: -681.640 Base-Backbone interact. energy: 0.937 local terms energy: -692.199102 where: bonds (distance) C4'-P energy: -126.133 bonds (distance) P-C4' energy: -139.717 flat angles C4'-P-C4' energy: -144.358 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -194.445 Dist. restrs. and SS energy: 84.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -1987.797115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.797115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.493467 (E_RNA) where: Base-Base interactions energy: -1367.838 where: short stacking energy: -633.533 Base-Backbone interact. energy: -3.513 local terms energy: -692.142925 where: bonds (distance) C4'-P energy: -134.890 bonds (distance) P-C4' energy: -136.568 flat angles C4'-P-C4' energy: -143.822 flat angles P-C4'-P energy: -92.356 tors. eta vs tors. theta energy: -184.507 Dist. restrs. and SS energy: 75.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -1822.706722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.706722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.311286 (E_RNA) where: Base-Base interactions energy: -1267.265 where: short stacking energy: -578.048 Base-Backbone interact. energy: -4.501 local terms energy: -631.545087 where: bonds (distance) C4'-P energy: -123.839 bonds (distance) P-C4' energy: -125.192 flat angles C4'-P-C4' energy: -132.744 flat angles P-C4'-P energy: -93.025 tors. eta vs tors. theta energy: -156.745 Dist. restrs. and SS energy: 80.605 (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: 4 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -1667.154902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.154902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.002921 (E_RNA) where: Base-Base interactions energy: -1142.632 where: short stacking energy: -516.870 Base-Backbone interact. energy: 0.161 local terms energy: -615.532532 where: bonds (distance) C4'-P energy: -117.756 bonds (distance) P-C4' energy: -122.360 flat angles C4'-P-C4' energy: -141.691 flat angles P-C4'-P energy: -88.941 tors. eta vs tors. theta energy: -144.785 Dist. restrs. and SS energy: 90.848 (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: 2 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -1523.044858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.044858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.999146 (E_RNA) where: Base-Base interactions energy: -1108.950 where: short stacking energy: -505.720 Base-Backbone interact. energy: -0.330 local terms energy: -506.718823 where: bonds (distance) C4'-P energy: -93.698 bonds (distance) P-C4' energy: -95.327 flat angles C4'-P-C4' energy: -111.188 flat angles P-C4'-P energy: -85.336 tors. eta vs tors. theta energy: -121.170 Dist. restrs. and SS energy: 92.954 (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: 8 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -1363.756153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.756153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.477979 (E_RNA) where: Base-Base interactions energy: -938.238 where: short stacking energy: -419.748 Base-Backbone interact. energy: 4.094 local terms energy: -539.334621 where: bonds (distance) C4'-P energy: -110.724 bonds (distance) P-C4' energy: -127.289 flat angles C4'-P-C4' energy: -127.523 flat angles P-C4'-P energy: -71.885 tors. eta vs tors. theta energy: -101.913 Dist. restrs. and SS energy: 109.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1191.774102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.441948 (E_RNA) where: Base-Base interactions energy: -820.378 where: short stacking energy: -376.264 Base-Backbone interact. energy: 0.681 local terms energy: -481.744769 where: bonds (distance) C4'-P energy: -130.037 bonds (distance) P-C4' energy: -116.933 flat angles C4'-P-C4' energy: -94.356 flat angles P-C4'-P energy: -67.107 tors. eta vs tors. theta energy: -73.312 Dist. restrs. and SS energy: 109.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2208.606316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.606316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.252132 (E_RNA) where: Base-Base interactions energy: -1516.423 where: short stacking energy: -680.485 Base-Backbone interact. energy: -3.521 local terms energy: -761.308101 where: bonds (distance) C4'-P energy: -149.447 bonds (distance) P-C4' energy: -145.305 flat angles C4'-P-C4' energy: -158.241 flat angles P-C4'-P energy: -104.387 tors. eta vs tors. theta energy: -203.927 Dist. restrs. and SS energy: 72.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -2071.959309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.959309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.076455 (E_RNA) where: Base-Base interactions energy: -1476.022 where: short stacking energy: -662.741 Base-Backbone interact. energy: -0.747 local terms energy: -679.306712 where: bonds (distance) C4'-P energy: -127.000 bonds (distance) P-C4' energy: -125.087 flat angles C4'-P-C4' energy: -136.013 flat angles P-C4'-P energy: -96.720 tors. eta vs tors. theta energy: -194.486 Dist. restrs. and SS energy: 84.117 (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: 6 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -1937.818728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.818728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.645594 (E_RNA) where: Base-Base interactions energy: -1356.402 where: short stacking energy: -626.893 Base-Backbone interact. energy: -0.886 local terms energy: -664.356605 where: bonds (distance) C4'-P energy: -120.830 bonds (distance) P-C4' energy: -122.419 flat angles C4'-P-C4' energy: -148.608 flat angles P-C4'-P energy: -98.130 tors. eta vs tors. theta energy: -174.369 Dist. restrs. and SS energy: 83.827 (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: 284 Temperature: 1.092857 Total energy: -1798.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.535523 (E_RNA) where: Base-Base interactions energy: -1235.490 where: short stacking energy: -574.740 Base-Backbone interact. energy: -5.426 local terms energy: -650.619364 where: bonds (distance) C4'-P energy: -130.228 bonds (distance) P-C4' energy: -133.240 flat angles C4'-P-C4' energy: -145.322 flat angles P-C4'-P energy: -93.390 tors. eta vs tors. theta energy: -148.440 Dist. restrs. and SS energy: 93.371 (S_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: 284 Temperature: 1.157143 Total energy: -1667.322158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.322158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.310902 (E_RNA) where: Base-Base interactions energy: -1143.010 where: short stacking energy: -538.221 Base-Backbone interact. energy: -0.086 local terms energy: -611.214854 where: bonds (distance) C4'-P energy: -117.523 bonds (distance) P-C4' energy: -131.906 flat angles C4'-P-C4' energy: -127.276 flat angles P-C4'-P energy: -68.181 tors. eta vs tors. theta energy: -166.329 Dist. restrs. and SS energy: 86.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -1521.149359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.149359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.404484 (E_RNA) where: Base-Base interactions energy: -1063.264 where: short stacking energy: -466.798 Base-Backbone interact. energy: -2.433 local terms energy: -556.707057 where: bonds (distance) C4'-P energy: -122.409 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -120.558 flat angles P-C4'-P energy: -75.631 tors. eta vs tors. theta energy: -119.518 Dist. restrs. and SS energy: 101.255 (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: 8 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -1334.953520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1334.953520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.313373 (E_RNA) where: Base-Base interactions energy: -941.447 where: short stacking energy: -412.260 Base-Backbone interact. energy: 6.283 local terms energy: -490.149320 where: bonds (distance) C4'-P energy: -122.425 bonds (distance) P-C4' energy: -99.932 flat angles C4'-P-C4' energy: -111.025 flat angles P-C4'-P energy: -60.357 tors. eta vs tors. theta energy: -96.410 Dist. restrs. and SS energy: 90.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1188.562274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.562274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.198026 (E_RNA) where: Base-Base interactions energy: -860.804 where: short stacking energy: -383.964 Base-Backbone interact. energy: 1.950 local terms energy: -433.343902 where: bonds (distance) C4'-P energy: -79.344 bonds (distance) P-C4' energy: -106.179 flat angles C4'-P-C4' energy: -113.858 flat angles P-C4'-P energy: -64.755 tors. eta vs tors. theta energy: -69.207 Dist. restrs. and SS energy: 103.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2172.188371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.188371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.459943 (E_RNA) where: Base-Base interactions energy: -1529.317 where: short stacking energy: -700.047 Base-Backbone interact. energy: 0.438 local terms energy: -718.581409 where: bonds (distance) C4'-P energy: -127.162 bonds (distance) P-C4' energy: -142.983 flat angles C4'-P-C4' energy: -147.451 flat angles P-C4'-P energy: -99.110 tors. eta vs tors. theta energy: -201.876 Dist. restrs. and SS energy: 75.272 (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: 1 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -2078.815336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.815336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.281304 (E_RNA) where: Base-Base interactions energy: -1469.596 where: short stacking energy: -649.301 Base-Backbone interact. energy: -1.448 local terms energy: -695.237282 where: bonds (distance) C4'-P energy: -131.202 bonds (distance) P-C4' energy: -130.055 flat angles C4'-P-C4' energy: -145.265 flat angles P-C4'-P energy: -100.538 tors. eta vs tors. theta energy: -188.177 Dist. restrs. and SS energy: 87.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -1946.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.563181 (E_RNA) where: Base-Base interactions energy: -1368.284 where: short stacking energy: -635.878 Base-Backbone interact. energy: -0.833 local terms energy: -659.445664 where: bonds (distance) C4'-P energy: -126.916 bonds (distance) P-C4' energy: -125.363 flat angles C4'-P-C4' energy: -147.201 flat angles P-C4'-P energy: -81.646 tors. eta vs tors. theta energy: -178.320 Dist. restrs. and SS energy: 82.174 (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: 5 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -1809.788622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.788622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.813066 (E_RNA) where: Base-Base interactions energy: -1252.099 where: short stacking energy: -561.754 Base-Backbone interact. energy: -1.475 local terms energy: -644.238815 where: bonds (distance) C4'-P energy: -127.635 bonds (distance) P-C4' energy: -135.083 flat angles C4'-P-C4' energy: -128.728 flat angles P-C4'-P energy: -98.061 tors. eta vs tors. theta energy: -154.732 Dist. restrs. and SS energy: 88.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -1750.672761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.672761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.452180 (E_RNA) where: Base-Base interactions energy: -1235.971 where: short stacking energy: -550.791 Base-Backbone interact. energy: -0.704 local terms energy: -604.776657 where: bonds (distance) C4'-P energy: -124.068 bonds (distance) P-C4' energy: -108.212 flat angles C4'-P-C4' energy: -148.870 flat angles P-C4'-P energy: -68.889 tors. eta vs tors. theta energy: -154.738 Dist. restrs. and SS energy: 90.779 (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: 285 Temperature: 1.221429 Total energy: -1532.978036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.978036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.552670 (E_RNA) where: Base-Base interactions energy: -1058.779 where: short stacking energy: -491.480 Base-Backbone interact. energy: -2.690 local terms energy: -582.083427 where: bonds (distance) C4'-P energy: -115.142 bonds (distance) P-C4' energy: -135.013 flat angles C4'-P-C4' energy: -133.684 flat angles P-C4'-P energy: -74.628 tors. eta vs tors. theta energy: -123.616 Dist. restrs. and SS energy: 110.575 (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: 8 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -1390.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.312268 (E_RNA) where: Base-Base interactions energy: -950.543 where: short stacking energy: -455.094 Base-Backbone interact. energy: -1.219 local terms energy: -546.550709 where: bonds (distance) C4'-P energy: -128.084 bonds (distance) P-C4' energy: -120.111 flat angles C4'-P-C4' energy: -107.022 flat angles P-C4'-P energy: -72.208 tors. eta vs tors. theta energy: -119.126 Dist. restrs. and SS energy: 107.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1151.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.168967 (E_RNA) where: Base-Base interactions energy: -774.827 where: short stacking energy: -362.432 Base-Backbone interact. energy: -0.649 local terms energy: -472.693578 where: bonds (distance) C4'-P energy: -119.986 bonds (distance) P-C4' energy: -105.477 flat angles C4'-P-C4' energy: -111.438 flat angles P-C4'-P energy: -70.768 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 96.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2177.384874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.384874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.205959 (E_RNA) where: Base-Base interactions energy: -1529.238 where: short stacking energy: -692.484 Base-Backbone interact. energy: -2.896 local terms energy: -726.071359 where: bonds (distance) C4'-P energy: -138.671 bonds (distance) P-C4' energy: -141.996 flat angles C4'-P-C4' energy: -138.564 flat angles P-C4'-P energy: -99.646 tors. eta vs tors. theta energy: -207.195 Dist. restrs. and SS energy: 80.821 (S_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: 286 Temperature: 0.964286 Total energy: -2100.658869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.658869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.840670 (E_RNA) where: Base-Base interactions energy: -1470.485 where: short stacking energy: -672.983 Base-Backbone interact. energy: -2.272 local terms energy: -710.083613 where: bonds (distance) C4'-P energy: -133.209 bonds (distance) P-C4' energy: -136.145 flat angles C4'-P-C4' energy: -156.591 flat angles P-C4'-P energy: -88.798 tors. eta vs tors. theta energy: -195.341 Dist. restrs. and SS energy: 82.182 (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: 6 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -1984.934951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.934951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.250138 (E_RNA) where: Base-Base interactions energy: -1404.677 where: short stacking energy: -619.194 Base-Backbone interact. energy: -1.239 local terms energy: -664.334173 where: bonds (distance) C4'-P energy: -123.445 bonds (distance) P-C4' energy: -127.095 flat angles C4'-P-C4' energy: -151.737 flat angles P-C4'-P energy: -93.592 tors. eta vs tors. theta energy: -168.464 Dist. restrs. and SS energy: 85.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -1793.760406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.760406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.698046 (E_RNA) where: Base-Base interactions energy: -1232.354 where: short stacking energy: -548.179 Base-Backbone interact. energy: -1.922 local terms energy: -645.422102 where: bonds (distance) C4'-P energy: -128.645 bonds (distance) P-C4' energy: -121.678 flat angles C4'-P-C4' energy: -143.566 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -151.919 Dist. restrs. and SS energy: 85.938 (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: 4 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -1720.185593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.185593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.689788 (E_RNA) where: Base-Base interactions energy: -1218.283 where: short stacking energy: -583.019 Base-Backbone interact. energy: -2.241 local terms energy: -594.165914 where: bonds (distance) C4'-P energy: -119.529 bonds (distance) P-C4' energy: -103.862 flat angles C4'-P-C4' energy: -117.681 flat angles P-C4'-P energy: -86.851 tors. eta vs tors. theta energy: -166.243 Dist. restrs. and SS energy: 94.504 (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: 2 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -1450.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.140324 (E_RNA) where: Base-Base interactions energy: -999.154 where: short stacking energy: -484.046 Base-Backbone interact. energy: -3.819 local terms energy: -551.167520 where: bonds (distance) C4'-P energy: -114.150 bonds (distance) P-C4' energy: -118.666 flat angles C4'-P-C4' energy: -117.023 flat angles P-C4'-P energy: -76.795 tors. eta vs tors. theta energy: -124.533 Dist. restrs. and SS energy: 104.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -1414.219572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.219572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.229658 (E_RNA) where: Base-Base interactions energy: -986.478 where: short stacking energy: -438.108 Base-Backbone interact. energy: -1.445 local terms energy: -531.307355 where: bonds (distance) C4'-P energy: -111.752 bonds (distance) P-C4' energy: -106.580 flat angles C4'-P-C4' energy: -116.662 flat angles P-C4'-P energy: -72.367 tors. eta vs tors. theta energy: -123.947 Dist. restrs. and SS energy: 105.010 (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: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1139.640634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.640634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.740995 (E_RNA) where: Base-Base interactions energy: -820.082 where: short stacking energy: -385.211 Base-Backbone interact. energy: -0.457 local terms energy: -435.201956 where: bonds (distance) C4'-P energy: -112.745 bonds (distance) P-C4' energy: -77.648 flat angles C4'-P-C4' energy: -99.321 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -82.624 Dist. restrs. and SS energy: 116.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2143.369128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.369128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.182550 (E_RNA) where: Base-Base interactions energy: -1467.645 where: short stacking energy: -693.962 Base-Backbone interact. energy: 0.268 local terms energy: -748.806189 where: bonds (distance) C4'-P energy: -146.418 bonds (distance) P-C4' energy: -142.599 flat angles C4'-P-C4' energy: -158.886 flat angles P-C4'-P energy: -99.038 tors. eta vs tors. theta energy: -201.864 Dist. restrs. and SS energy: 72.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -2097.207709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.207709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.217464 (E_RNA) where: Base-Base interactions energy: -1460.577 where: short stacking energy: -672.854 Base-Backbone interact. energy: -3.589 local terms energy: -713.051539 where: bonds (distance) C4'-P energy: -137.725 bonds (distance) P-C4' energy: -135.015 flat angles C4'-P-C4' energy: -147.873 flat angles P-C4'-P energy: -86.823 tors. eta vs tors. theta energy: -205.614 Dist. restrs. and SS energy: 80.010 (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: 287 Temperature: 1.028571 Total energy: -1952.399127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.399127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.485771 (E_RNA) where: Base-Base interactions energy: -1359.573 where: short stacking energy: -618.796 Base-Backbone interact. energy: -0.310 local terms energy: -676.603490 where: bonds (distance) C4'-P energy: -134.385 bonds (distance) P-C4' energy: -143.233 flat angles C4'-P-C4' energy: -141.271 flat angles P-C4'-P energy: -90.401 tors. eta vs tors. theta energy: -167.313 Dist. restrs. and SS energy: 84.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -1810.847426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.847426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.680806 (E_RNA) where: Base-Base interactions energy: -1262.897 where: short stacking energy: -565.559 Base-Backbone interact. energy: -2.772 local terms energy: -638.011040 where: bonds (distance) C4'-P energy: -129.315 bonds (distance) P-C4' energy: -132.883 flat angles C4'-P-C4' energy: -135.382 flat angles P-C4'-P energy: -78.194 tors. eta vs tors. theta energy: -162.237 Dist. restrs. and SS energy: 92.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -1745.823598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.823598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.704912 (E_RNA) where: Base-Base interactions energy: -1216.954 where: short stacking energy: -548.010 Base-Backbone interact. energy: 5.491 local terms energy: -624.241033 where: bonds (distance) C4'-P energy: -112.627 bonds (distance) P-C4' energy: -112.791 flat angles C4'-P-C4' energy: -138.317 flat angles P-C4'-P energy: -89.957 tors. eta vs tors. theta energy: -170.549 Dist. restrs. and SS energy: 89.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -1521.883058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.883058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.044809 (E_RNA) where: Base-Base interactions energy: -1081.263 where: short stacking energy: -472.169 Base-Backbone interact. energy: -2.736 local terms energy: -549.045500 where: bonds (distance) C4'-P energy: -103.498 bonds (distance) P-C4' energy: -122.480 flat angles C4'-P-C4' energy: -132.011 flat angles P-C4'-P energy: -65.693 tors. eta vs tors. theta energy: -125.363 Dist. restrs. and SS energy: 111.162 (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: 2 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -1387.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.749322 (E_RNA) where: Base-Base interactions energy: -967.427 where: short stacking energy: -431.414 Base-Backbone interact. energy: -0.147 local terms energy: -523.175670 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -121.611 flat angles C4'-P-C4' energy: -120.451 flat angles P-C4'-P energy: -52.600 tors. eta vs tors. theta energy: -120.200 Dist. restrs. and SS energy: 102.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1083.698309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.698309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.497855 (E_RNA) where: Base-Base interactions energy: -798.503 where: short stacking energy: -362.661 Base-Backbone interact. energy: -4.714 local terms energy: -406.280900 where: bonds (distance) C4'-P energy: -119.457 bonds (distance) P-C4' energy: -90.372 flat angles C4'-P-C4' energy: -89.378 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 125.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2176.569083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.569083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.372443 (E_RNA) where: Base-Base interactions energy: -1495.543 where: short stacking energy: -687.156 Base-Backbone interact. energy: -2.564 local terms energy: -746.265583 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -144.229 flat angles C4'-P-C4' energy: -152.972 flat angles P-C4'-P energy: -108.667 tors. eta vs tors. theta energy: -210.652 Dist. restrs. and SS energy: 67.803 (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: 1 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -2099.134338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.134338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.624660 (E_RNA) where: Base-Base interactions energy: -1484.300 where: short stacking energy: -676.414 Base-Backbone interact. energy: 1.286 local terms energy: -690.610055 where: bonds (distance) C4'-P energy: -135.920 bonds (distance) P-C4' energy: -132.136 flat angles C4'-P-C4' energy: -146.764 flat angles P-C4'-P energy: -76.409 tors. eta vs tors. theta energy: -199.381 Dist. restrs. and SS energy: 74.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -1973.050788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.050788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.434851 (E_RNA) where: Base-Base interactions energy: -1367.151 where: short stacking energy: -624.821 Base-Backbone interact. energy: -3.491 local terms energy: -674.792952 where: bonds (distance) C4'-P energy: -149.018 bonds (distance) P-C4' energy: -130.192 flat angles C4'-P-C4' energy: -135.883 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -174.185 Dist. restrs. and SS energy: 72.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -1864.924134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.924134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.347346 (E_RNA) where: Base-Base interactions energy: -1286.988 where: short stacking energy: -578.833 Base-Backbone interact. energy: -1.974 local terms energy: -655.385966 where: bonds (distance) C4'-P energy: -125.434 bonds (distance) P-C4' energy: -136.389 flat angles C4'-P-C4' energy: -126.218 flat angles P-C4'-P energy: -101.577 tors. eta vs tors. theta energy: -165.768 Dist. restrs. and SS energy: 79.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -1716.759638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.759638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.751293 (E_RNA) where: Base-Base interactions energy: -1156.699 where: short stacking energy: -539.129 Base-Backbone interact. energy: -1.786 local terms energy: -641.267213 where: bonds (distance) C4'-P energy: -115.415 bonds (distance) P-C4' energy: -128.117 flat angles C4'-P-C4' energy: -139.872 flat angles P-C4'-P energy: -90.840 tors. eta vs tors. theta energy: -167.024 Dist. restrs. and SS energy: 82.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -1566.341768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.341768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.362503 (E_RNA) where: Base-Base interactions energy: -1149.187 where: short stacking energy: -506.350 Base-Backbone interact. energy: 4.104 local terms energy: -527.279640 where: bonds (distance) C4'-P energy: -94.543 bonds (distance) P-C4' energy: -111.163 flat angles C4'-P-C4' energy: -111.663 flat angles P-C4'-P energy: -67.662 tors. eta vs tors. theta energy: -142.248 Dist. restrs. and SS energy: 106.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -1440.312024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.312024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.609924 (E_RNA) where: Base-Base interactions energy: -997.949 where: short stacking energy: -440.323 Base-Backbone interact. energy: 7.769 local terms energy: -546.429204 where: bonds (distance) C4'-P energy: -115.569 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -114.450 flat angles P-C4'-P energy: -66.175 tors. eta vs tors. theta energy: -117.714 Dist. restrs. and SS energy: 96.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1145.727619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.727619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.412367 (E_RNA) where: Base-Base interactions energy: -799.399 where: short stacking energy: -377.282 Base-Backbone interact. energy: -0.566 local terms energy: -453.448237 where: bonds (distance) C4'-P energy: -116.758 bonds (distance) P-C4' energy: -115.124 flat angles C4'-P-C4' energy: -119.124 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -74.008 Dist. restrs. and SS energy: 107.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2149.655655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.655655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.004691 (E_RNA) where: Base-Base interactions energy: -1486.879 where: short stacking energy: -697.382 Base-Backbone interact. energy: -1.376 local terms energy: -732.749226 where: bonds (distance) C4'-P energy: -126.879 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -149.757 flat angles P-C4'-P energy: -107.089 tors. eta vs tors. theta energy: -207.199 Dist. restrs. and SS energy: 71.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -2091.974891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.117709 (E_RNA) where: Base-Base interactions energy: -1499.714 where: short stacking energy: -693.607 Base-Backbone interact. energy: -0.809 local terms energy: -672.594072 where: bonds (distance) C4'-P energy: -120.600 bonds (distance) P-C4' energy: -122.928 flat angles C4'-P-C4' energy: -143.089 flat angles P-C4'-P energy: -100.133 tors. eta vs tors. theta energy: -185.843 Dist. restrs. and SS energy: 81.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -1982.519750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.519750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.905508 (E_RNA) where: Base-Base interactions energy: -1377.072 where: short stacking energy: -642.271 Base-Backbone interact. energy: 1.666 local terms energy: -688.498840 where: bonds (distance) C4'-P energy: -137.544 bonds (distance) P-C4' energy: -130.332 flat angles C4'-P-C4' energy: -165.004 flat angles P-C4'-P energy: -77.723 tors. eta vs tors. theta energy: -177.895 Dist. restrs. and SS energy: 81.386 (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: 5 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -1801.288115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.288115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.210334 (E_RNA) where: Base-Base interactions energy: -1237.073 where: short stacking energy: -557.506 Base-Backbone interact. energy: -1.861 local terms energy: -644.277086 where: bonds (distance) C4'-P energy: -129.747 bonds (distance) P-C4' energy: -136.139 flat angles C4'-P-C4' energy: -133.352 flat angles P-C4'-P energy: -84.459 tors. eta vs tors. theta energy: -160.579 Dist. restrs. and SS energy: 81.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -1717.180122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.180122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.591272 (E_RNA) where: Base-Base interactions energy: -1160.475 where: short stacking energy: -566.875 Base-Backbone interact. energy: -2.273 local terms energy: -649.842773 where: bonds (distance) C4'-P energy: -136.745 bonds (distance) P-C4' energy: -116.425 flat angles C4'-P-C4' energy: -130.530 flat angles P-C4'-P energy: -78.178 tors. eta vs tors. theta energy: -187.965 Dist. restrs. and SS energy: 95.411 (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: 289 Temperature: 1.221429 Total energy: -1644.757753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.757753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.844153 (E_RNA) where: Base-Base interactions energy: -1172.884 where: short stacking energy: -551.887 Base-Backbone interact. energy: 0.637 local terms energy: -567.597347 where: bonds (distance) C4'-P energy: -106.740 bonds (distance) P-C4' energy: -98.608 flat angles C4'-P-C4' energy: -140.148 flat angles P-C4'-P energy: -76.777 tors. eta vs tors. theta energy: -145.324 Dist. restrs. and SS energy: 95.086 (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: 2 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -1366.976601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.976601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.632934 (E_RNA) where: Base-Base interactions energy: -945.346 where: short stacking energy: -402.561 Base-Backbone interact. energy: -1.773 local terms energy: -532.514396 where: bonds (distance) C4'-P energy: -103.431 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -111.776 flat angles P-C4'-P energy: -81.069 tors. eta vs tors. theta energy: -114.539 Dist. restrs. and SS energy: 112.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1125.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.368474 (E_RNA) where: Base-Base interactions energy: -792.782 where: short stacking energy: -341.799 Base-Backbone interact. energy: -2.051 local terms energy: -439.535457 where: bonds (distance) C4'-P energy: -99.079 bonds (distance) P-C4' energy: -101.248 flat angles C4'-P-C4' energy: -90.148 flat angles P-C4'-P energy: -69.012 tors. eta vs tors. theta energy: -80.049 Dist. restrs. and SS energy: 108.638 (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: 290 Temperature: 0.900000 Total energy: -2133.202838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.202838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.184420 (E_RNA) where: Base-Base interactions energy: -1496.944 where: short stacking energy: -683.536 Base-Backbone interact. energy: -2.443 local terms energy: -712.797612 where: bonds (distance) C4'-P energy: -137.017 bonds (distance) P-C4' energy: -120.864 flat angles C4'-P-C4' energy: -147.780 flat angles P-C4'-P energy: -106.780 tors. eta vs tors. theta energy: -200.356 Dist. restrs. and SS energy: 78.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -2120.791738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.791738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.204591 (E_RNA) where: Base-Base interactions energy: -1494.714 where: short stacking energy: -673.141 Base-Backbone interact. energy: -3.437 local terms energy: -707.053121 where: bonds (distance) C4'-P energy: -128.011 bonds (distance) P-C4' energy: -133.721 flat angles C4'-P-C4' energy: -150.215 flat angles P-C4'-P energy: -91.800 tors. eta vs tors. theta energy: -203.307 Dist. restrs. and SS energy: 84.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -1963.671620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.671620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.910136 (E_RNA) where: Base-Base interactions energy: -1399.839 where: short stacking energy: -639.230 Base-Backbone interact. energy: 0.158 local terms energy: -646.228671 where: bonds (distance) C4'-P energy: -129.133 bonds (distance) P-C4' energy: -131.023 flat angles C4'-P-C4' energy: -133.281 flat angles P-C4'-P energy: -83.667 tors. eta vs tors. theta energy: -169.125 Dist. restrs. and SS energy: 82.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -1829.255863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.255863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.699353 (E_RNA) where: Base-Base interactions energy: -1263.072 where: short stacking energy: -569.591 Base-Backbone interact. energy: -1.739 local terms energy: -649.888509 where: bonds (distance) C4'-P energy: -136.596 bonds (distance) P-C4' energy: -118.490 flat angles C4'-P-C4' energy: -148.681 flat angles P-C4'-P energy: -91.885 tors. eta vs tors. theta energy: -154.237 Dist. restrs. and SS energy: 85.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -1675.783606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.783606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.310753 (E_RNA) where: Base-Base interactions energy: -1161.391 where: short stacking energy: -530.118 Base-Backbone interact. energy: -1.935 local terms energy: -618.984621 where: bonds (distance) C4'-P energy: -115.596 bonds (distance) P-C4' energy: -127.102 flat angles C4'-P-C4' energy: -126.327 flat angles P-C4'-P energy: -96.712 tors. eta vs tors. theta energy: -153.248 Dist. restrs. and SS energy: 106.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -1653.323927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.323927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.382618 (E_RNA) where: Base-Base interactions energy: -1153.829 where: short stacking energy: -542.372 Base-Backbone interact. energy: -4.202 local terms energy: -590.352024 where: bonds (distance) C4'-P energy: -109.163 bonds (distance) P-C4' energy: -128.951 flat angles C4'-P-C4' energy: -116.868 flat angles P-C4'-P energy: -76.215 tors. eta vs tors. theta energy: -159.155 Dist. restrs. and SS energy: 95.059 (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: 290 Temperature: 1.285714 Total energy: -1392.360255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.360255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.037662 (E_RNA) where: Base-Base interactions energy: -967.053 where: short stacking energy: -429.260 Base-Backbone interact. energy: 0.083 local terms energy: -532.067580 where: bonds (distance) C4'-P energy: -116.872 bonds (distance) P-C4' energy: -117.279 flat angles C4'-P-C4' energy: -110.377 flat angles P-C4'-P energy: -61.579 tors. eta vs tors. theta energy: -125.960 Dist. restrs. and SS energy: 106.677 (S_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: 290 Temperature: 1.350000 Total energy: -1255.523795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.523795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.865061 (E_RNA) where: Base-Base interactions energy: -874.825 where: short stacking energy: -362.043 Base-Backbone interact. energy: 2.260 local terms energy: -492.299331 where: bonds (distance) C4'-P energy: -94.085 bonds (distance) P-C4' energy: -133.467 flat angles C4'-P-C4' energy: -115.945 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -96.175 Dist. restrs. and SS energy: 109.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2176.658788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.658788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.927008 (E_RNA) where: Base-Base interactions energy: -1517.616 where: short stacking energy: -687.412 Base-Backbone interact. energy: -2.572 local terms energy: -727.738722 where: bonds (distance) C4'-P energy: -130.677 bonds (distance) P-C4' energy: -147.377 flat angles C4'-P-C4' energy: -155.260 flat angles P-C4'-P energy: -95.885 tors. eta vs tors. theta energy: -198.540 Dist. restrs. and SS energy: 71.268 (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: 1 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -2076.983788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.983788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.857493 (E_RNA) where: Base-Base interactions energy: -1434.313 where: short stacking energy: -642.883 Base-Backbone interact. energy: -2.813 local terms energy: -731.731785 where: bonds (distance) C4'-P energy: -148.502 bonds (distance) P-C4' energy: -144.733 flat angles C4'-P-C4' energy: -155.586 flat angles P-C4'-P energy: -100.314 tors. eta vs tors. theta energy: -182.597 Dist. restrs. and SS energy: 91.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -1991.167105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.167105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.575947 (E_RNA) where: Base-Base interactions energy: -1416.178 where: short stacking energy: -628.273 Base-Backbone interact. energy: -0.205 local terms energy: -661.193464 where: bonds (distance) C4'-P energy: -126.509 bonds (distance) P-C4' energy: -137.693 flat angles C4'-P-C4' energy: -150.501 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -166.879 Dist. restrs. and SS energy: 86.409 (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: 5 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -1803.448692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.448692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.551534 (E_RNA) where: Base-Base interactions energy: -1244.924 where: short stacking energy: -584.491 Base-Backbone interact. energy: -3.592 local terms energy: -643.035248 where: bonds (distance) C4'-P energy: -130.357 bonds (distance) P-C4' energy: -126.413 flat angles C4'-P-C4' energy: -141.682 flat angles P-C4'-P energy: -86.246 tors. eta vs tors. theta energy: -158.337 Dist. restrs. and SS energy: 88.103 (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: 8 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -1665.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.866853 (E_RNA) where: Base-Base interactions energy: -1135.955 where: short stacking energy: -518.213 Base-Backbone interact. energy: -0.116 local terms energy: -629.795243 where: bonds (distance) C4'-P energy: -134.088 bonds (distance) P-C4' energy: -127.930 flat angles C4'-P-C4' energy: -137.806 flat angles P-C4'-P energy: -81.076 tors. eta vs tors. theta energy: -148.895 Dist. restrs. and SS energy: 99.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -1601.866287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.866287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.779972 (E_RNA) where: Base-Base interactions energy: -1116.327 where: short stacking energy: -521.169 Base-Backbone interact. energy: -1.015 local terms energy: -572.437389 where: bonds (distance) C4'-P energy: -124.035 bonds (distance) P-C4' energy: -103.392 flat angles C4'-P-C4' energy: -127.120 flat angles P-C4'-P energy: -70.676 tors. eta vs tors. theta energy: -147.214 Dist. restrs. and SS energy: 87.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -1394.995639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1394.995639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.276916 (E_RNA) where: Base-Base interactions energy: -970.182 where: short stacking energy: -415.877 Base-Backbone interact. energy: 0.671 local terms energy: -531.766348 where: bonds (distance) C4'-P energy: -113.700 bonds (distance) P-C4' energy: -117.637 flat angles C4'-P-C4' energy: -122.024 flat angles P-C4'-P energy: -84.346 tors. eta vs tors. theta energy: -94.061 Dist. restrs. and SS energy: 106.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1223.528851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.528851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.908143 (E_RNA) where: Base-Base interactions energy: -874.383 where: short stacking energy: -399.941 Base-Backbone interact. energy: -0.582 local terms energy: -454.943382 where: bonds (distance) C4'-P energy: -99.668 bonds (distance) P-C4' energy: -120.674 flat angles C4'-P-C4' energy: -107.139 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -84.265 Dist. restrs. and SS energy: 106.379 (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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2181.034311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.034311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.462658 (E_RNA) where: Base-Base interactions energy: -1516.348 where: short stacking energy: -697.828 Base-Backbone interact. energy: -2.626 local terms energy: -738.488655 where: bonds (distance) C4'-P energy: -143.661 bonds (distance) P-C4' energy: -147.044 flat angles C4'-P-C4' energy: -152.149 flat angles P-C4'-P energy: -88.672 tors. eta vs tors. theta energy: -206.962 Dist. restrs. and SS energy: 76.428 (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: 1 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -2083.522041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.522041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.093397 (E_RNA) where: Base-Base interactions energy: -1453.427 where: short stacking energy: -669.459 Base-Backbone interact. energy: -2.935 local terms energy: -711.731081 where: bonds (distance) C4'-P energy: -131.166 bonds (distance) P-C4' energy: -138.960 flat angles C4'-P-C4' energy: -143.216 flat angles P-C4'-P energy: -102.833 tors. eta vs tors. theta energy: -195.555 Dist. restrs. and SS energy: 84.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -1943.162782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.162782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.334501 (E_RNA) where: Base-Base interactions energy: -1389.006 where: short stacking energy: -634.888 Base-Backbone interact. energy: -2.301 local terms energy: -641.027915 where: bonds (distance) C4'-P energy: -120.654 bonds (distance) P-C4' energy: -129.268 flat angles C4'-P-C4' energy: -138.206 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -170.321 Dist. restrs. and SS energy: 89.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -1793.589355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.589355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.806524 (E_RNA) where: Base-Base interactions energy: -1242.511 where: short stacking energy: -565.434 Base-Backbone interact. energy: -3.570 local terms energy: -630.725691 where: bonds (distance) C4'-P energy: -126.677 bonds (distance) P-C4' energy: -122.408 flat angles C4'-P-C4' energy: -135.573 flat angles P-C4'-P energy: -87.084 tors. eta vs tors. theta energy: -158.985 Dist. restrs. and SS energy: 83.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -1628.536332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.536332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.791642 (E_RNA) where: Base-Base interactions energy: -1107.850 where: short stacking energy: -487.304 Base-Backbone interact. energy: -0.245 local terms energy: -610.696622 where: bonds (distance) C4'-P energy: -128.621 bonds (distance) P-C4' energy: -135.367 flat angles C4'-P-C4' energy: -134.863 flat angles P-C4'-P energy: -69.726 tors. eta vs tors. theta energy: -142.120 Dist. restrs. and SS energy: 90.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -1588.321262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.321262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.153634 (E_RNA) where: Base-Base interactions energy: -1087.158 where: short stacking energy: -501.383 Base-Backbone interact. energy: -3.053 local terms energy: -578.942544 where: bonds (distance) C4'-P energy: -122.058 bonds (distance) P-C4' energy: -121.594 flat angles C4'-P-C4' energy: -108.715 flat angles P-C4'-P energy: -70.215 tors. eta vs tors. theta energy: -156.361 Dist. restrs. and SS energy: 80.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -1408.953208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.953208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.893606 (E_RNA) where: Base-Base interactions energy: -1000.505 where: short stacking energy: -450.909 Base-Backbone interact. energy: 0.519 local terms energy: -510.907741 where: bonds (distance) C4'-P energy: -86.025 bonds (distance) P-C4' energy: -110.295 flat angles C4'-P-C4' energy: -127.743 flat angles P-C4'-P energy: -72.802 tors. eta vs tors. theta energy: -114.043 Dist. restrs. and SS energy: 101.940 (S_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: 292 Temperature: 1.350000 Total energy: -1252.623498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.623498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.207305 (E_RNA) where: Base-Base interactions energy: -921.552 where: short stacking energy: -401.410 Base-Backbone interact. energy: -2.591 local terms energy: -438.064403 where: bonds (distance) C4'-P energy: -98.667 bonds (distance) P-C4' energy: -124.998 flat angles C4'-P-C4' energy: -88.713 flat angles P-C4'-P energy: -35.823 tors. eta vs tors. theta energy: -89.864 Dist. restrs. and SS energy: 109.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2191.024598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.024598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.852171 (E_RNA) where: Base-Base interactions energy: -1493.726 where: short stacking energy: -689.677 Base-Backbone interact. energy: 5.916 local terms energy: -781.041798 where: bonds (distance) C4'-P energy: -155.247 bonds (distance) P-C4' energy: -153.307 flat angles C4'-P-C4' energy: -158.874 flat angles P-C4'-P energy: -112.292 tors. eta vs tors. theta energy: -201.322 Dist. restrs. and SS energy: 77.828 (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: 1 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -2110.555040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.555040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.180429 (E_RNA) where: Base-Base interactions energy: -1477.446 where: short stacking energy: -674.811 Base-Backbone interact. energy: -0.917 local terms energy: -721.816732 where: bonds (distance) C4'-P energy: -136.671 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -153.957 flat angles P-C4'-P energy: -105.119 tors. eta vs tors. theta energy: -188.561 Dist. restrs. and SS energy: 89.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -2012.088572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.088572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.659742 (E_RNA) where: Base-Base interactions energy: -1406.062 where: short stacking energy: -657.629 Base-Backbone interact. energy: -2.064 local terms energy: -692.534298 where: bonds (distance) C4'-P energy: -129.158 bonds (distance) P-C4' energy: -141.763 flat angles C4'-P-C4' energy: -143.640 flat angles P-C4'-P energy: -99.396 tors. eta vs tors. theta energy: -178.577 Dist. restrs. and SS energy: 88.571 (S_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: 293 Temperature: 1.092857 Total energy: -1765.345379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.345379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.336524 (E_RNA) where: Base-Base interactions energy: -1218.482 where: short stacking energy: -558.328 Base-Backbone interact. energy: 3.231 local terms energy: -639.085852 where: bonds (distance) C4'-P energy: -118.287 bonds (distance) P-C4' energy: -137.225 flat angles C4'-P-C4' energy: -135.505 flat angles P-C4'-P energy: -86.385 tors. eta vs tors. theta energy: -161.684 Dist. restrs. and SS energy: 88.991 (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: 8 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -1643.590294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.590294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.429624 (E_RNA) where: Base-Base interactions energy: -1177.375 where: short stacking energy: -544.841 Base-Backbone interact. energy: 0.659 local terms energy: -567.713640 where: bonds (distance) C4'-P energy: -109.479 bonds (distance) P-C4' energy: -119.284 flat angles C4'-P-C4' energy: -117.846 flat angles P-C4'-P energy: -74.313 tors. eta vs tors. theta energy: -146.792 Dist. restrs. and SS energy: 100.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -1632.558848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.558848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.400682 (E_RNA) where: Base-Base interactions energy: -1129.335 where: short stacking energy: -500.668 Base-Backbone interact. energy: -2.864 local terms energy: -589.201341 where: bonds (distance) C4'-P energy: -116.673 bonds (distance) P-C4' energy: -115.185 flat angles C4'-P-C4' energy: -140.837 flat angles P-C4'-P energy: -66.854 tors. eta vs tors. theta energy: -149.653 Dist. restrs. and SS energy: 88.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -1375.776542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.776542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.473838 (E_RNA) where: Base-Base interactions energy: -970.148 where: short stacking energy: -444.192 Base-Backbone interact. energy: 2.279 local terms energy: -511.605091 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -112.569 flat angles C4'-P-C4' energy: -106.588 flat angles P-C4'-P energy: -74.147 tors. eta vs tors. theta energy: -103.801 Dist. restrs. and SS energy: 103.697 (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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1227.404620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1227.404620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.869488 (E_RNA) where: Base-Base interactions energy: -906.148 where: short stacking energy: -414.023 Base-Backbone interact. energy: -3.915 local terms energy: -442.807029 where: bonds (distance) C4'-P energy: -88.329 bonds (distance) P-C4' energy: -99.548 flat angles C4'-P-C4' energy: -102.373 flat angles P-C4'-P energy: -61.212 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: 125.465 (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: 294 Temperature: 0.900000 Total energy: -2178.668000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.668000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.795334 (E_RNA) where: Base-Base interactions energy: -1518.690 where: short stacking energy: -682.059 Base-Backbone interact. energy: 1.655 local terms energy: -739.760101 where: bonds (distance) C4'-P energy: -134.372 bonds (distance) P-C4' energy: -152.812 flat angles C4'-P-C4' energy: -146.264 flat angles P-C4'-P energy: -99.917 tors. eta vs tors. theta energy: -206.396 Dist. restrs. and SS energy: 78.127 (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: 1 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -2055.734885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.734885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.949771 (E_RNA) where: Base-Base interactions energy: -1450.428 where: short stacking energy: -652.963 Base-Backbone interact. energy: -0.245 local terms energy: -687.276439 where: bonds (distance) C4'-P energy: -125.216 bonds (distance) P-C4' energy: -123.187 flat angles C4'-P-C4' energy: -157.720 flat angles P-C4'-P energy: -85.578 tors. eta vs tors. theta energy: -195.575 Dist. restrs. and SS energy: 82.215 (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: 6 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -1989.226650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.226650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.322116 (E_RNA) where: Base-Base interactions energy: -1431.431 where: short stacking energy: -628.438 Base-Backbone interact. energy: -1.542 local terms energy: -633.349626 where: bonds (distance) C4'-P energy: -106.722 bonds (distance) P-C4' energy: -121.029 flat angles C4'-P-C4' energy: -133.520 flat angles P-C4'-P energy: -87.496 tors. eta vs tors. theta energy: -184.583 Dist. restrs. and SS energy: 77.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -1814.420686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.420686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.566750 (E_RNA) where: Base-Base interactions energy: -1261.797 where: short stacking energy: -585.412 Base-Backbone interact. energy: -3.003 local terms energy: -634.766559 where: bonds (distance) C4'-P energy: -125.479 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -144.396 flat angles P-C4'-P energy: -83.474 tors. eta vs tors. theta energy: -158.722 Dist. restrs. and SS energy: 85.146 (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: 4 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -1656.195352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.195352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.586044 (E_RNA) where: Base-Base interactions energy: -1127.757 where: short stacking energy: -519.937 Base-Backbone interact. energy: 0.086 local terms energy: -617.915306 where: bonds (distance) C4'-P energy: -131.956 bonds (distance) P-C4' energy: -128.966 flat angles C4'-P-C4' energy: -122.285 flat angles P-C4'-P energy: -83.213 tors. eta vs tors. theta energy: -151.495 Dist. restrs. and SS energy: 89.391 (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: 294 Temperature: 1.221429 Total energy: -1600.160029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.160029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.826329 (E_RNA) where: Base-Base interactions energy: -1106.545 where: short stacking energy: -520.834 Base-Backbone interact. energy: -6.095 local terms energy: -594.185694 where: bonds (distance) C4'-P energy: -114.724 bonds (distance) P-C4' energy: -109.736 flat angles C4'-P-C4' energy: -126.827 flat angles P-C4'-P energy: -89.779 tors. eta vs tors. theta energy: -153.120 Dist. restrs. and SS energy: 106.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -1403.909189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.909189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.057982 (E_RNA) where: Base-Base interactions energy: -991.739 where: short stacking energy: -447.714 Base-Backbone interact. energy: 0.409 local terms energy: -517.728087 where: bonds (distance) C4'-P energy: -94.449 bonds (distance) P-C4' energy: -127.641 flat angles C4'-P-C4' energy: -129.521 flat angles P-C4'-P energy: -64.529 tors. eta vs tors. theta energy: -101.588 Dist. restrs. and SS energy: 105.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1280.139166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.139166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.615523 (E_RNA) where: Base-Base interactions energy: -920.702 where: short stacking energy: -405.507 Base-Backbone interact. energy: -4.729 local terms energy: -461.184841 where: bonds (distance) C4'-P energy: -90.730 bonds (distance) P-C4' energy: -119.037 flat angles C4'-P-C4' energy: -95.812 flat angles P-C4'-P energy: -60.025 tors. eta vs tors. theta energy: -95.582 Dist. restrs. and SS energy: 106.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2130.847941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.847941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.525228 (E_RNA) where: Base-Base interactions energy: -1477.151 where: short stacking energy: -683.469 Base-Backbone interact. energy: -1.560 local terms energy: -725.814206 where: bonds (distance) C4'-P energy: -151.664 bonds (distance) P-C4' energy: -135.029 flat angles C4'-P-C4' energy: -154.481 flat angles P-C4'-P energy: -87.284 tors. eta vs tors. theta energy: -197.355 Dist. restrs. and SS energy: 73.677 (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: 1 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -2083.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.873123 (E_RNA) where: Base-Base interactions energy: -1464.585 where: short stacking energy: -656.118 Base-Backbone interact. energy: -3.485 local terms energy: -694.802648 where: bonds (distance) C4'-P energy: -121.296 bonds (distance) P-C4' energy: -140.457 flat angles C4'-P-C4' energy: -148.321 flat angles P-C4'-P energy: -92.827 tors. eta vs tors. theta energy: -191.902 Dist. restrs. and SS energy: 79.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -1993.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.643446 (E_RNA) where: Base-Base interactions energy: -1397.523 where: short stacking energy: -644.467 Base-Backbone interact. energy: -1.455 local terms energy: -680.664559 where: bonds (distance) C4'-P energy: -141.135 bonds (distance) P-C4' energy: -124.905 flat angles C4'-P-C4' energy: -143.606 flat angles P-C4'-P energy: -97.286 tors. eta vs tors. theta energy: -173.733 Dist. restrs. and SS energy: 85.960 (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: 5 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -1790.242423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.242423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.387215 (E_RNA) where: Base-Base interactions energy: -1231.036 where: short stacking energy: -545.278 Base-Backbone interact. energy: -1.256 local terms energy: -637.095137 where: bonds (distance) C4'-P energy: -141.461 bonds (distance) P-C4' energy: -126.974 flat angles C4'-P-C4' energy: -120.889 flat angles P-C4'-P energy: -84.251 tors. eta vs tors. theta energy: -163.520 Dist. restrs. and SS energy: 79.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -1685.350874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.350874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.400722 (E_RNA) where: Base-Base interactions energy: -1181.617 where: short stacking energy: -546.747 Base-Backbone interact. energy: -3.799 local terms energy: -594.984540 where: bonds (distance) C4'-P energy: -101.574 bonds (distance) P-C4' energy: -120.733 flat angles C4'-P-C4' energy: -141.167 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -166.116 Dist. restrs. and SS energy: 95.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -1491.091254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.091254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.275390 (E_RNA) where: Base-Base interactions energy: -1034.579 where: short stacking energy: -459.466 Base-Backbone interact. energy: -5.208 local terms energy: -567.488425 where: bonds (distance) C4'-P energy: -109.827 bonds (distance) P-C4' energy: -107.846 flat angles C4'-P-C4' energy: -139.910 flat angles P-C4'-P energy: -96.148 tors. eta vs tors. theta energy: -113.758 Dist. restrs. and SS energy: 116.184 (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: 295 Temperature: 1.285714 Total energy: -1390.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.767512 (E_RNA) where: Base-Base interactions energy: -1002.691 where: short stacking energy: -454.078 Base-Backbone interact. energy: 0.179 local terms energy: -490.255813 where: bonds (distance) C4'-P energy: -77.241 bonds (distance) P-C4' energy: -114.354 flat angles C4'-P-C4' energy: -131.815 flat angles P-C4'-P energy: -56.975 tors. eta vs tors. theta energy: -109.871 Dist. restrs. and SS energy: 101.896 (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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1229.261924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.261924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.018381 (E_RNA) where: Base-Base interactions energy: -858.211 where: short stacking energy: -385.120 Base-Backbone interact. energy: -3.814 local terms energy: -500.993720 where: bonds (distance) C4'-P energy: -103.892 bonds (distance) P-C4' energy: -120.063 flat angles C4'-P-C4' energy: -109.662 flat angles P-C4'-P energy: -59.748 tors. eta vs tors. theta energy: -107.629 Dist. restrs. and SS energy: 133.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2152.054252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.054252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.129063 (E_RNA) where: Base-Base interactions energy: -1488.287 where: short stacking energy: -687.209 Base-Backbone interact. energy: -1.094 local terms energy: -741.748765 where: bonds (distance) C4'-P energy: -142.916 bonds (distance) P-C4' energy: -131.216 flat angles C4'-P-C4' energy: -148.181 flat angles P-C4'-P energy: -118.754 tors. eta vs tors. theta energy: -200.681 Dist. restrs. and SS energy: 79.075 (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: 1 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -2030.820511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.820511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.663598 (E_RNA) where: Base-Base interactions energy: -1403.456 where: short stacking energy: -631.720 Base-Backbone interact. energy: -3.274 local terms energy: -710.933155 where: bonds (distance) C4'-P energy: -127.450 bonds (distance) P-C4' energy: -148.808 flat angles C4'-P-C4' energy: -154.482 flat angles P-C4'-P energy: -88.984 tors. eta vs tors. theta energy: -191.209 Dist. restrs. and SS energy: 86.843 (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: 6 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -1971.178120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.178120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.970753 (E_RNA) where: Base-Base interactions energy: -1400.533 where: short stacking energy: -624.716 Base-Backbone interact. energy: 4.237 local terms energy: -663.675620 where: bonds (distance) C4'-P energy: -112.969 bonds (distance) P-C4' energy: -136.743 flat angles C4'-P-C4' energy: -144.573 flat angles P-C4'-P energy: -93.808 tors. eta vs tors. theta energy: -175.582 Dist. restrs. and SS energy: 88.793 (S_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: 296 Temperature: 1.092857 Total energy: -1796.806494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.806494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.984158 (E_RNA) where: Base-Base interactions energy: -1267.935 where: short stacking energy: -595.404 Base-Backbone interact. energy: -3.543 local terms energy: -613.506255 where: bonds (distance) C4'-P energy: -115.457 bonds (distance) P-C4' energy: -119.933 flat angles C4'-P-C4' energy: -134.540 flat angles P-C4'-P energy: -89.383 tors. eta vs tors. theta energy: -154.192 Dist. restrs. and SS energy: 88.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -1691.358565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.358565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.161766 (E_RNA) where: Base-Base interactions energy: -1163.647 where: short stacking energy: -557.592 Base-Backbone interact. energy: -0.096 local terms energy: -615.419116 where: bonds (distance) C4'-P energy: -115.608 bonds (distance) P-C4' energy: -120.181 flat angles C4'-P-C4' energy: -137.610 flat angles P-C4'-P energy: -73.165 tors. eta vs tors. theta energy: -168.854 Dist. restrs. and SS energy: 87.803 (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: 296 Temperature: 1.221429 Total energy: -1515.376663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.376663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.927824 (E_RNA) where: Base-Base interactions energy: -1072.556 where: short stacking energy: -492.054 Base-Backbone interact. energy: 0.854 local terms energy: -552.225984 where: bonds (distance) C4'-P energy: -113.783 bonds (distance) P-C4' energy: -115.581 flat angles C4'-P-C4' energy: -129.532 flat angles P-C4'-P energy: -73.969 tors. eta vs tors. theta energy: -119.360 Dist. restrs. and SS energy: 108.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -1413.948506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1413.948506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.881505 (E_RNA) where: Base-Base interactions energy: -963.635 where: short stacking energy: -428.940 Base-Backbone interact. energy: -4.406 local terms energy: -537.840716 where: bonds (distance) C4'-P energy: -107.270 bonds (distance) P-C4' energy: -131.036 flat angles C4'-P-C4' energy: -116.453 flat angles P-C4'-P energy: -75.572 tors. eta vs tors. theta energy: -107.510 Dist. restrs. and SS energy: 91.933 (S_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: 296 Temperature: 1.350000 Total energy: -1231.579631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.579631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.649021 (E_RNA) where: Base-Base interactions energy: -879.936 where: short stacking energy: -392.725 Base-Backbone interact. energy: -1.411 local terms energy: -466.302062 where: bonds (distance) C4'-P energy: -74.938 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -113.047 flat angles P-C4'-P energy: -61.003 tors. eta vs tors. theta energy: -94.004 Dist. restrs. and SS energy: 116.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2174.535381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.535381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.826033 (E_RNA) where: Base-Base interactions energy: -1525.192 where: short stacking energy: -714.566 Base-Backbone interact. energy: 2.556 local terms energy: -729.189445 where: bonds (distance) C4'-P energy: -128.006 bonds (distance) P-C4' energy: -132.926 flat angles C4'-P-C4' energy: -163.287 flat angles P-C4'-P energy: -105.325 tors. eta vs tors. theta energy: -199.645 Dist. restrs. and SS energy: 77.291 (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: 6 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -2003.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.861416 (E_RNA) where: Base-Base interactions energy: -1407.259 where: short stacking energy: -626.185 Base-Backbone interact. energy: -2.645 local terms energy: -674.958153 where: bonds (distance) C4'-P energy: -134.798 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -141.489 flat angles P-C4'-P energy: -87.852 tors. eta vs tors. theta energy: -171.983 Dist. restrs. and SS energy: 81.211 (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: 1 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -1986.284178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.284178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.885547 (E_RNA) where: Base-Base interactions energy: -1389.861 where: short stacking energy: -618.366 Base-Backbone interact. energy: -1.567 local terms energy: -675.457367 where: bonds (distance) C4'-P energy: -140.364 bonds (distance) P-C4' energy: -136.265 flat angles C4'-P-C4' energy: -134.403 flat angles P-C4'-P energy: -77.473 tors. eta vs tors. theta energy: -186.953 Dist. restrs. and SS energy: 80.601 (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: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -1818.501559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.501559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.373977 (E_RNA) where: Base-Base interactions energy: -1260.956 where: short stacking energy: -589.653 Base-Backbone interact. energy: -1.774 local terms energy: -652.644259 where: bonds (distance) C4'-P energy: -127.250 bonds (distance) P-C4' energy: -150.075 flat angles C4'-P-C4' energy: -133.848 flat angles P-C4'-P energy: -81.483 tors. eta vs tors. theta energy: -159.988 Dist. restrs. and SS energy: 96.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -1637.431069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.431069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.953270 (E_RNA) where: Base-Base interactions energy: -1150.967 where: short stacking energy: -544.061 Base-Backbone interact. energy: -1.254 local terms energy: -584.731820 where: bonds (distance) C4'-P energy: -101.939 bonds (distance) P-C4' energy: -110.665 flat angles C4'-P-C4' energy: -135.776 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -158.000 Dist. restrs. and SS energy: 99.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -1548.377363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.140197 (E_RNA) where: Base-Base interactions energy: -1115.113 where: short stacking energy: -489.838 Base-Backbone interact. energy: 1.721 local terms energy: -536.747951 where: bonds (distance) C4'-P energy: -104.251 bonds (distance) P-C4' energy: -115.271 flat angles C4'-P-C4' energy: -115.769 flat angles P-C4'-P energy: -73.868 tors. eta vs tors. theta energy: -127.589 Dist. restrs. and SS energy: 101.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -1450.977521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.977521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.747414 (E_RNA) where: Base-Base interactions energy: -1013.274 where: short stacking energy: -464.901 Base-Backbone interact. energy: 0.635 local terms energy: -531.108363 where: bonds (distance) C4'-P energy: -107.024 bonds (distance) P-C4' energy: -115.414 flat angles C4'-P-C4' energy: -119.172 flat angles P-C4'-P energy: -70.995 tors. eta vs tors. theta energy: -118.504 Dist. restrs. and SS energy: 92.770 (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: 297 Temperature: 1.350000 Total energy: -1224.919179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.919179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.035169 (E_RNA) where: Base-Base interactions energy: -844.813 where: short stacking energy: -391.746 Base-Backbone interact. energy: 2.228 local terms energy: -491.450379 where: bonds (distance) C4'-P energy: -111.095 bonds (distance) P-C4' energy: -125.916 flat angles C4'-P-C4' energy: -101.004 flat angles P-C4'-P energy: -65.068 tors. eta vs tors. theta energy: -88.368 Dist. restrs. and SS energy: 109.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2159.572123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.572123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.405349 (E_RNA) where: Base-Base interactions energy: -1461.362 where: short stacking energy: -662.430 Base-Backbone interact. energy: -2.406 local terms energy: -768.637364 where: bonds (distance) C4'-P energy: -149.866 bonds (distance) P-C4' energy: -147.210 flat angles C4'-P-C4' energy: -155.604 flat angles P-C4'-P energy: -115.651 tors. eta vs tors. theta energy: -200.306 Dist. restrs. and SS energy: 72.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -2031.494823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.494823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.038724 (E_RNA) where: Base-Base interactions energy: -1405.760 where: short stacking energy: -639.451 Base-Backbone interact. energy: -0.135 local terms energy: -705.144253 where: bonds (distance) C4'-P energy: -134.894 bonds (distance) P-C4' energy: -146.541 flat angles C4'-P-C4' energy: -155.005 flat angles P-C4'-P energy: -95.010 tors. eta vs tors. theta energy: -173.693 Dist. restrs. and SS energy: 79.544 (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: 1 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -2005.608799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.608799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.248933 (E_RNA) where: Base-Base interactions energy: -1369.615 where: short stacking energy: -618.211 Base-Backbone interact. energy: 2.632 local terms energy: -727.265317 where: bonds (distance) C4'-P energy: -126.179 bonds (distance) P-C4' energy: -147.816 flat angles C4'-P-C4' energy: -159.183 flat angles P-C4'-P energy: -97.564 tors. eta vs tors. theta energy: -196.524 Dist. restrs. and SS energy: 88.640 (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: 5 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -1775.820440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.820440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.083772 (E_RNA) where: Base-Base interactions energy: -1285.482 where: short stacking energy: -554.773 Base-Backbone interact. energy: 0.885 local terms energy: -587.486645 where: bonds (distance) C4'-P energy: -113.551 bonds (distance) P-C4' energy: -117.342 flat angles C4'-P-C4' energy: -133.046 flat angles P-C4'-P energy: -70.698 tors. eta vs tors. theta energy: -152.850 Dist. restrs. and SS energy: 96.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -1665.937982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.937982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.952892 (E_RNA) where: Base-Base interactions energy: -1136.319 where: short stacking energy: -535.700 Base-Backbone interact. energy: -3.443 local terms energy: -622.190387 where: bonds (distance) C4'-P energy: -117.208 bonds (distance) P-C4' energy: -135.752 flat angles C4'-P-C4' energy: -133.611 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -157.501 Dist. restrs. and SS energy: 96.015 (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: 8 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -1537.707884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.707884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.189450 (E_RNA) where: Base-Base interactions energy: -1055.934 where: short stacking energy: -489.457 Base-Backbone interact. energy: -2.382 local terms energy: -588.873859 where: bonds (distance) C4'-P energy: -114.851 bonds (distance) P-C4' energy: -109.367 flat angles C4'-P-C4' energy: -134.850 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -137.708 Dist. restrs. and SS energy: 109.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -1400.688717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.688717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.109800 (E_RNA) where: Base-Base interactions energy: -1000.956 where: short stacking energy: -447.724 Base-Backbone interact. energy: 0.445 local terms energy: -506.598608 where: bonds (distance) C4'-P energy: -120.434 bonds (distance) P-C4' energy: -127.462 flat angles C4'-P-C4' energy: -115.767 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -97.100 Dist. restrs. and SS energy: 106.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1212.082502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.082502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.102552 (E_RNA) where: Base-Base interactions energy: -870.594 where: short stacking energy: -395.746 Base-Backbone interact. energy: 2.505 local terms energy: -464.013999 where: bonds (distance) C4'-P energy: -95.581 bonds (distance) P-C4' energy: -114.861 flat angles C4'-P-C4' energy: -81.743 flat angles P-C4'-P energy: -78.968 tors. eta vs tors. theta energy: -92.861 Dist. restrs. and SS energy: 120.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2141.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.081816 (E_RNA) where: Base-Base interactions energy: -1472.540 where: short stacking energy: -674.755 Base-Backbone interact. energy: -2.459 local terms energy: -739.082642 where: bonds (distance) C4'-P energy: -125.489 bonds (distance) P-C4' energy: -135.247 flat angles C4'-P-C4' energy: -161.459 flat angles P-C4'-P energy: -121.959 tors. eta vs tors. theta energy: -194.929 Dist. restrs. and SS energy: 72.671 (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: 1 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -2043.399334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.399334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.555298 (E_RNA) where: Base-Base interactions energy: -1437.773 where: short stacking energy: -689.189 Base-Backbone interact. energy: -3.189 local terms energy: -683.593603 where: bonds (distance) C4'-P energy: -121.588 bonds (distance) P-C4' energy: -129.116 flat angles C4'-P-C4' energy: -149.080 flat angles P-C4'-P energy: -96.054 tors. eta vs tors. theta energy: -187.756 Dist. restrs. and SS energy: 81.156 (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: 6 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -1986.382384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.382384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.137680 (E_RNA) where: Base-Base interactions energy: -1371.412 where: short stacking energy: -629.865 Base-Backbone interact. energy: -2.499 local terms energy: -695.226690 where: bonds (distance) C4'-P energy: -121.659 bonds (distance) P-C4' energy: -135.674 flat angles C4'-P-C4' energy: -152.462 flat angles P-C4'-P energy: -106.321 tors. eta vs tors. theta energy: -179.112 Dist. restrs. and SS energy: 82.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -1760.660733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.660733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.018305 (E_RNA) where: Base-Base interactions energy: -1249.068 where: short stacking energy: -585.639 Base-Backbone interact. energy: -3.382 local terms energy: -584.569003 where: bonds (distance) C4'-P energy: -99.227 bonds (distance) P-C4' energy: -141.282 flat angles C4'-P-C4' energy: -119.892 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -143.442 Dist. restrs. and SS energy: 76.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -1658.007221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.007221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.673178 (E_RNA) where: Base-Base interactions energy: -1174.918 where: short stacking energy: -529.606 Base-Backbone interact. energy: -3.848 local terms energy: -572.906676 where: bonds (distance) C4'-P energy: -109.036 bonds (distance) P-C4' energy: -129.174 flat angles C4'-P-C4' energy: -128.127 flat angles P-C4'-P energy: -54.617 tors. eta vs tors. theta energy: -151.953 Dist. restrs. and SS energy: 93.666 (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: 8 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -1494.893458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.893458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.568503 (E_RNA) where: Base-Base interactions energy: -1042.213 where: short stacking energy: -463.262 Base-Backbone interact. energy: 3.448 local terms energy: -560.803269 where: bonds (distance) C4'-P energy: -115.775 bonds (distance) P-C4' energy: -131.568 flat angles C4'-P-C4' energy: -111.611 flat angles P-C4'-P energy: -79.810 tors. eta vs tors. theta energy: -122.039 Dist. restrs. and SS energy: 104.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -1368.436213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.436213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.424236 (E_RNA) where: Base-Base interactions energy: -935.062 where: short stacking energy: -405.519 Base-Backbone interact. energy: -3.270 local terms energy: -531.092500 where: bonds (distance) C4'-P energy: -117.996 bonds (distance) P-C4' energy: -106.803 flat angles C4'-P-C4' energy: -133.523 flat angles P-C4'-P energy: -68.146 tors. eta vs tors. theta energy: -104.625 Dist. restrs. and SS energy: 100.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1201.324423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.324423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.474445 (E_RNA) where: Base-Base interactions energy: -887.297 where: short stacking energy: -397.573 Base-Backbone interact. energy: -1.683 local terms energy: -419.494922 where: bonds (distance) C4'-P energy: -93.655 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -78.776 flat angles P-C4'-P energy: -54.224 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: 107.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2159.922551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.922551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.555942 (E_RNA) where: Base-Base interactions energy: -1472.345 where: short stacking energy: -705.852 Base-Backbone interact. energy: -2.954 local terms energy: -755.256476 where: bonds (distance) C4'-P energy: -123.201 bonds (distance) P-C4' energy: -149.239 flat angles C4'-P-C4' energy: -164.026 flat angles P-C4'-P energy: -112.466 tors. eta vs tors. theta energy: -206.324 Dist. restrs. and SS energy: 70.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -2059.442619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.442619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.706170 (E_RNA) where: Base-Base interactions energy: -1402.355 where: short stacking energy: -641.018 Base-Backbone interact. energy: -3.947 local terms energy: -732.404054 where: bonds (distance) C4'-P energy: -144.374 bonds (distance) P-C4' energy: -166.693 flat angles C4'-P-C4' energy: -148.048 flat angles P-C4'-P energy: -91.690 tors. eta vs tors. theta energy: -181.599 Dist. restrs. and SS energy: 79.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -1966.876846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.876846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.664493 (E_RNA) where: Base-Base interactions energy: -1393.226 where: short stacking energy: -619.595 Base-Backbone interact. energy: -2.912 local terms energy: -661.526897 where: bonds (distance) C4'-P energy: -136.646 bonds (distance) P-C4' energy: -119.302 flat angles C4'-P-C4' energy: -139.823 flat angles P-C4'-P energy: -97.018 tors. eta vs tors. theta energy: -168.738 Dist. restrs. and SS energy: 90.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -1763.303865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.303865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.658546 (E_RNA) where: Base-Base interactions energy: -1234.650 where: short stacking energy: -554.857 Base-Backbone interact. energy: -4.443 local terms energy: -603.566080 where: bonds (distance) C4'-P energy: -124.364 bonds (distance) P-C4' energy: -132.086 flat angles C4'-P-C4' energy: -130.846 flat angles P-C4'-P energy: -76.961 tors. eta vs tors. theta energy: -139.309 Dist. restrs. and SS energy: 79.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -1682.440381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.440381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.028258 (E_RNA) where: Base-Base interactions energy: -1191.336 where: short stacking energy: -561.970 Base-Backbone interact. energy: -1.691 local terms energy: -578.001768 where: bonds (distance) C4'-P energy: -98.535 bonds (distance) P-C4' energy: -114.200 flat angles C4'-P-C4' energy: -135.801 flat angles P-C4'-P energy: -50.770 tors. eta vs tors. theta energy: -178.697 Dist. restrs. and SS energy: 88.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -1518.971408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.971408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.918595 (E_RNA) where: Base-Base interactions energy: -1076.713 where: short stacking energy: -501.890 Base-Backbone interact. energy: -1.774 local terms energy: -567.432099 where: bonds (distance) C4'-P energy: -120.030 bonds (distance) P-C4' energy: -110.790 flat angles C4'-P-C4' energy: -132.605 flat angles P-C4'-P energy: -82.717 tors. eta vs tors. theta energy: -121.290 Dist. restrs. and SS energy: 126.947 (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: 2 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -1414.091814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.091814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.237286 (E_RNA) where: Base-Base interactions energy: -978.129 where: short stacking energy: -435.787 Base-Backbone interact. energy: 0.472 local terms energy: -529.580002 where: bonds (distance) C4'-P energy: -118.243 bonds (distance) P-C4' energy: -99.883 flat angles C4'-P-C4' energy: -118.446 flat angles P-C4'-P energy: -76.570 tors. eta vs tors. theta energy: -116.439 Dist. restrs. and SS energy: 93.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1271.801457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.801457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.549660 (E_RNA) where: Base-Base interactions energy: -901.765 where: short stacking energy: -403.486 Base-Backbone interact. energy: -4.391 local terms energy: -468.393255 where: bonds (distance) C4'-P energy: -89.053 bonds (distance) P-C4' energy: -95.351 flat angles C4'-P-C4' energy: -120.447 flat angles P-C4'-P energy: -65.307 tors. eta vs tors. theta energy: -98.236 Dist. restrs. and SS energy: 102.748 (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: 301 Temperature: 0.900000 Total energy: -2178.833753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.833753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.497690 (E_RNA) where: Base-Base interactions energy: -1502.176 where: short stacking energy: -659.772 Base-Backbone interact. energy: -3.808 local terms energy: -743.513548 where: bonds (distance) C4'-P energy: -143.239 bonds (distance) P-C4' energy: -146.387 flat angles C4'-P-C4' energy: -151.888 flat angles P-C4'-P energy: -106.493 tors. eta vs tors. theta energy: -195.505 Dist. restrs. and SS energy: 70.664 (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: 1 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -2060.437090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.437090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.902779 (E_RNA) where: Base-Base interactions energy: -1439.453 where: short stacking energy: -660.537 Base-Backbone interact. energy: -2.300 local terms energy: -701.149590 where: bonds (distance) C4'-P energy: -122.068 bonds (distance) P-C4' energy: -147.947 flat angles C4'-P-C4' energy: -163.436 flat angles P-C4'-P energy: -84.441 tors. eta vs tors. theta energy: -183.257 Dist. restrs. and SS energy: 82.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -1993.367992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.211444 (E_RNA) where: Base-Base interactions energy: -1381.443 where: short stacking energy: -625.714 Base-Backbone interact. energy: -5.317 local terms energy: -704.451380 where: bonds (distance) C4'-P energy: -136.012 bonds (distance) P-C4' energy: -136.027 flat angles C4'-P-C4' energy: -148.673 flat angles P-C4'-P energy: -103.242 tors. eta vs tors. theta energy: -180.496 Dist. restrs. and SS energy: 97.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -1788.896447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.559315 (E_RNA) where: Base-Base interactions energy: -1249.091 where: short stacking energy: -553.760 Base-Backbone interact. energy: 1.466 local terms energy: -630.934191 where: bonds (distance) C4'-P energy: -124.201 bonds (distance) P-C4' energy: -116.526 flat angles C4'-P-C4' energy: -146.862 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -147.562 Dist. restrs. and SS energy: 89.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -1666.656194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.656194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.508887 (E_RNA) where: Base-Base interactions energy: -1182.920 where: short stacking energy: -560.045 Base-Backbone interact. energy: 1.656 local terms energy: -579.244479 where: bonds (distance) C4'-P energy: -127.696 bonds (distance) P-C4' energy: -105.566 flat angles C4'-P-C4' energy: -128.936 flat angles P-C4'-P energy: -60.071 tors. eta vs tors. theta energy: -156.976 Dist. restrs. and SS energy: 93.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -1558.520127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.520127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.784329 (E_RNA) where: Base-Base interactions energy: -1096.963 where: short stacking energy: -515.837 Base-Backbone interact. energy: 0.085 local terms energy: -578.906636 where: bonds (distance) C4'-P energy: -112.644 bonds (distance) P-C4' energy: -116.071 flat angles C4'-P-C4' energy: -133.090 flat angles P-C4'-P energy: -79.174 tors. eta vs tors. theta energy: -137.928 Dist. restrs. and SS energy: 117.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -1544.091095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.091095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.401769 (E_RNA) where: Base-Base interactions energy: -1086.401 where: short stacking energy: -486.722 Base-Backbone interact. energy: -3.963 local terms energy: -543.037695 where: bonds (distance) C4'-P energy: -114.205 bonds (distance) P-C4' energy: -103.959 flat angles C4'-P-C4' energy: -127.281 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -125.628 Dist. restrs. and SS energy: 89.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1300.927805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.927805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.357619 (E_RNA) where: Base-Base interactions energy: -955.662 where: short stacking energy: -414.737 Base-Backbone interact. energy: -4.236 local terms energy: -452.460100 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -92.260 flat angles C4'-P-C4' energy: -100.707 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -108.636 Dist. restrs. and SS energy: 111.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2126.002909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.002909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.780332 (E_RNA) where: Base-Base interactions energy: -1478.689 where: short stacking energy: -640.308 Base-Backbone interact. energy: -1.946 local terms energy: -722.145715 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -149.327 flat angles C4'-P-C4' energy: -162.844 flat angles P-C4'-P energy: -100.957 tors. eta vs tors. theta energy: -170.438 Dist. restrs. and SS energy: 76.777 (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: 1 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -2086.744110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.744110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.428594 (E_RNA) where: Base-Base interactions energy: -1466.427 where: short stacking energy: -669.726 Base-Backbone interact. energy: -1.726 local terms energy: -704.275059 where: bonds (distance) C4'-P energy: -112.859 bonds (distance) P-C4' energy: -152.141 flat angles C4'-P-C4' energy: -154.585 flat angles P-C4'-P energy: -91.338 tors. eta vs tors. theta energy: -193.353 Dist. restrs. and SS energy: 85.684 (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: 302 Temperature: 1.028571 Total energy: -1967.205944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.205944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.340392 (E_RNA) where: Base-Base interactions energy: -1355.288 where: short stacking energy: -623.860 Base-Backbone interact. energy: -1.869 local terms energy: -694.183334 where: bonds (distance) C4'-P energy: -130.358 bonds (distance) P-C4' energy: -141.814 flat angles C4'-P-C4' energy: -141.349 flat angles P-C4'-P energy: -111.919 tors. eta vs tors. theta energy: -168.742 Dist. restrs. and SS energy: 84.134 (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: 5 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -1784.086779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.086779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.088105 (E_RNA) where: Base-Base interactions energy: -1263.638 where: short stacking energy: -553.450 Base-Backbone interact. energy: -0.572 local terms energy: -600.877585 where: bonds (distance) C4'-P energy: -122.659 bonds (distance) P-C4' energy: -120.890 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -88.801 tors. eta vs tors. theta energy: -134.028 Dist. restrs. and SS energy: 81.001 (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: 4 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -1628.956241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.956241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.666375 (E_RNA) where: Base-Base interactions energy: -1121.143 where: short stacking energy: -519.204 Base-Backbone interact. energy: 1.742 local terms energy: -605.265181 where: bonds (distance) C4'-P energy: -107.861 bonds (distance) P-C4' energy: -127.460 flat angles C4'-P-C4' energy: -128.036 flat angles P-C4'-P energy: -85.272 tors. eta vs tors. theta energy: -156.636 Dist. restrs. and SS energy: 95.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -1596.709802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.709802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.241495 (E_RNA) where: Base-Base interactions energy: -1120.710 where: short stacking energy: -513.258 Base-Backbone interact. energy: 0.475 local terms energy: -577.006689 where: bonds (distance) C4'-P energy: -114.659 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -121.042 flat angles P-C4'-P energy: -86.594 tors. eta vs tors. theta energy: -147.763 Dist. restrs. and SS energy: 100.532 (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: 2 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -1443.678689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.678689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.237632 (E_RNA) where: Base-Base interactions energy: -1037.041 where: short stacking energy: -442.866 Base-Backbone interact. energy: 2.274 local terms energy: -513.470782 where: bonds (distance) C4'-P energy: -100.958 bonds (distance) P-C4' energy: -119.372 flat angles C4'-P-C4' energy: -105.442 flat angles P-C4'-P energy: -72.734 tors. eta vs tors. theta energy: -114.965 Dist. restrs. and SS energy: 104.559 (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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1246.238665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1246.238665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.929791 (E_RNA) where: Base-Base interactions energy: -892.372 where: short stacking energy: -371.284 Base-Backbone interact. energy: -1.627 local terms energy: -467.930696 where: bonds (distance) C4'-P energy: -81.140 bonds (distance) P-C4' energy: -126.866 flat angles C4'-P-C4' energy: -100.408 flat angles P-C4'-P energy: -59.085 tors. eta vs tors. theta energy: -100.432 Dist. restrs. and SS energy: 115.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2165.686034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.686034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.678568 (E_RNA) where: Base-Base interactions energy: -1512.894 where: short stacking energy: -680.588 Base-Backbone interact. energy: 3.033 local terms energy: -730.817006 where: bonds (distance) C4'-P energy: -148.864 bonds (distance) P-C4' energy: -152.630 flat angles C4'-P-C4' energy: -148.517 flat angles P-C4'-P energy: -94.340 tors. eta vs tors. theta energy: -186.466 Dist. restrs. and SS energy: 74.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -2078.147926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.147926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.578505 (E_RNA) where: Base-Base interactions energy: -1450.786 where: short stacking energy: -643.778 Base-Backbone interact. energy: -1.532 local terms energy: -708.260422 where: bonds (distance) C4'-P energy: -142.012 bonds (distance) P-C4' energy: -145.142 flat angles C4'-P-C4' energy: -144.347 flat angles P-C4'-P energy: -85.944 tors. eta vs tors. theta energy: -190.816 Dist. restrs. and SS energy: 82.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -1967.901801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.901801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.771808 (E_RNA) where: Base-Base interactions energy: -1368.095 where: short stacking energy: -624.531 Base-Backbone interact. energy: -2.412 local terms energy: -683.265231 where: bonds (distance) C4'-P energy: -133.140 bonds (distance) P-C4' energy: -134.010 flat angles C4'-P-C4' energy: -153.075 flat angles P-C4'-P energy: -101.408 tors. eta vs tors. theta energy: -161.633 Dist. restrs. and SS energy: 85.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -1817.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.855600 (E_RNA) where: Base-Base interactions energy: -1274.617 where: short stacking energy: -552.438 Base-Backbone interact. energy: -1.105 local terms energy: -622.133641 where: bonds (distance) C4'-P energy: -111.902 bonds (distance) P-C4' energy: -144.794 flat angles C4'-P-C4' energy: -119.247 flat angles P-C4'-P energy: -103.873 tors. eta vs tors. theta energy: -142.318 Dist. restrs. and SS energy: 80.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -1666.882052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.882052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.625633 (E_RNA) where: Base-Base interactions energy: -1162.390 where: short stacking energy: -549.385 Base-Backbone interact. energy: -4.323 local terms energy: -577.913562 where: bonds (distance) C4'-P energy: -127.662 bonds (distance) P-C4' energy: -97.542 flat angles C4'-P-C4' energy: -120.787 flat angles P-C4'-P energy: -81.099 tors. eta vs tors. theta energy: -150.824 Dist. restrs. and SS energy: 77.744 (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: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -1548.814482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.814482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.439776 (E_RNA) where: Base-Base interactions energy: -1066.805 where: short stacking energy: -510.390 Base-Backbone interact. energy: -0.978 local terms energy: -590.656491 where: bonds (distance) C4'-P energy: -119.340 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -136.936 flat angles P-C4'-P energy: -67.033 tors. eta vs tors. theta energy: -128.218 Dist. restrs. and SS energy: 109.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -1423.900496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.900496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.756946 (E_RNA) where: Base-Base interactions energy: -999.654 where: short stacking energy: -440.721 Base-Backbone interact. energy: 5.235 local terms energy: -523.338037 where: bonds (distance) C4'-P energy: -122.565 bonds (distance) P-C4' energy: -116.758 flat angles C4'-P-C4' energy: -120.775 flat angles P-C4'-P energy: -69.532 tors. eta vs tors. theta energy: -93.709 Dist. restrs. and SS energy: 93.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1314.649382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.649382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.074018 (E_RNA) where: Base-Base interactions energy: -948.644 where: short stacking energy: -443.072 Base-Backbone interact. energy: 1.298 local terms energy: -477.728144 where: bonds (distance) C4'-P energy: -113.171 bonds (distance) P-C4' energy: -89.089 flat angles C4'-P-C4' energy: -108.520 flat angles P-C4'-P energy: -67.122 tors. eta vs tors. theta energy: -99.825 Dist. restrs. and SS energy: 110.425 (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: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2177.388824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.388824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.907980 (E_RNA) where: Base-Base interactions energy: -1525.035 where: short stacking energy: -683.779 Base-Backbone interact. energy: -3.767 local terms energy: -723.106682 where: bonds (distance) C4'-P energy: -149.119 bonds (distance) P-C4' energy: -136.576 flat angles C4'-P-C4' energy: -161.074 flat angles P-C4'-P energy: -97.472 tors. eta vs tors. theta energy: -178.866 Dist. restrs. and SS energy: 74.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -2102.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.389921 (E_RNA) where: Base-Base interactions energy: -1482.975 where: short stacking energy: -643.870 Base-Backbone interact. energy: -2.391 local terms energy: -699.023170 where: bonds (distance) C4'-P energy: -145.622 bonds (distance) P-C4' energy: -142.761 flat angles C4'-P-C4' energy: -141.457 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -189.603 Dist. restrs. and SS energy: 82.166 (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: 6 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -1964.468423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.468423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.001716 (E_RNA) where: Base-Base interactions energy: -1357.801 where: short stacking energy: -630.007 Base-Backbone interact. energy: 0.845 local terms energy: -690.045713 where: bonds (distance) C4'-P energy: -127.250 bonds (distance) P-C4' energy: -131.625 flat angles C4'-P-C4' energy: -164.623 flat angles P-C4'-P energy: -97.629 tors. eta vs tors. theta energy: -168.918 Dist. restrs. and SS energy: 82.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -1834.561537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.561537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.304787 (E_RNA) where: Base-Base interactions energy: -1279.783 where: short stacking energy: -561.670 Base-Backbone interact. energy: -6.961 local terms energy: -625.561635 where: bonds (distance) C4'-P energy: -126.882 bonds (distance) P-C4' energy: -114.653 flat angles C4'-P-C4' energy: -144.553 flat angles P-C4'-P energy: -82.291 tors. eta vs tors. theta energy: -157.182 Dist. restrs. and SS energy: 77.743 (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: 4 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -1701.939264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.939264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.230279 (E_RNA) where: Base-Base interactions energy: -1158.684 where: short stacking energy: -554.153 Base-Backbone interact. energy: 1.835 local terms energy: -628.381206 where: bonds (distance) C4'-P energy: -118.158 bonds (distance) P-C4' energy: -132.235 flat angles C4'-P-C4' energy: -139.957 flat angles P-C4'-P energy: -74.687 tors. eta vs tors. theta energy: -163.344 Dist. restrs. and SS energy: 83.291 (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: 8 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -1591.886333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.886333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.997226 (E_RNA) where: Base-Base interactions energy: -1112.444 where: short stacking energy: -492.633 Base-Backbone interact. energy: 1.970 local terms energy: -583.523777 where: bonds (distance) C4'-P energy: -119.216 bonds (distance) P-C4' energy: -135.936 flat angles C4'-P-C4' energy: -113.391 flat angles P-C4'-P energy: -71.745 tors. eta vs tors. theta energy: -143.236 Dist. restrs. and SS energy: 102.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -1382.913055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.913055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.844355 (E_RNA) where: Base-Base interactions energy: -962.967 where: short stacking energy: -419.946 Base-Backbone interact. energy: 0.698 local terms energy: -525.575533 where: bonds (distance) C4'-P energy: -119.254 bonds (distance) P-C4' energy: -107.175 flat angles C4'-P-C4' energy: -123.535 flat angles P-C4'-P energy: -73.370 tors. eta vs tors. theta energy: -102.242 Dist. restrs. and SS energy: 104.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1257.261838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.261838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.218841 (E_RNA) where: Base-Base interactions energy: -878.805 where: short stacking energy: -381.359 Base-Backbone interact. energy: -0.093 local terms energy: -493.321417 where: bonds (distance) C4'-P energy: -112.504 bonds (distance) P-C4' energy: -96.903 flat angles C4'-P-C4' energy: -118.534 flat angles P-C4'-P energy: -73.468 tors. eta vs tors. theta energy: -91.912 Dist. restrs. and SS energy: 114.957 (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: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2151.366824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.366824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.523394 (E_RNA) where: Base-Base interactions energy: -1527.280 where: short stacking energy: -657.013 Base-Backbone interact. energy: -3.896 local terms energy: -698.348099 where: bonds (distance) C4'-P energy: -129.963 bonds (distance) P-C4' energy: -131.125 flat angles C4'-P-C4' energy: -148.717 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -180.714 Dist. restrs. and SS energy: 78.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -2120.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.618967 (E_RNA) where: Base-Base interactions energy: -1499.911 where: short stacking energy: -654.112 Base-Backbone interact. energy: -2.807 local terms energy: -695.900806 where: bonds (distance) C4'-P energy: -125.001 bonds (distance) P-C4' energy: -150.844 flat angles C4'-P-C4' energy: -140.543 flat angles P-C4'-P energy: -85.699 tors. eta vs tors. theta energy: -193.814 Dist. restrs. and SS energy: 78.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -1969.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.673201 (E_RNA) where: Base-Base interactions energy: -1397.592 where: short stacking energy: -643.792 Base-Backbone interact. energy: 0.003 local terms energy: -660.084067 where: bonds (distance) C4'-P energy: -134.971 bonds (distance) P-C4' energy: -129.479 flat angles C4'-P-C4' energy: -144.666 flat angles P-C4'-P energy: -85.535 tors. eta vs tors. theta energy: -165.434 Dist. restrs. and SS energy: 88.508 (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: 5 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -1783.776483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.776483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.116107 (E_RNA) where: Base-Base interactions energy: -1244.845 where: short stacking energy: -532.089 Base-Backbone interact. energy: 3.950 local terms energy: -624.221469 where: bonds (distance) C4'-P energy: -129.404 bonds (distance) P-C4' energy: -122.399 flat angles C4'-P-C4' energy: -146.014 flat angles P-C4'-P energy: -89.835 tors. eta vs tors. theta energy: -136.569 Dist. restrs. and SS energy: 81.340 (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: 4 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -1661.202696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.202696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.203589 (E_RNA) where: Base-Base interactions energy: -1106.168 where: short stacking energy: -536.284 Base-Backbone interact. energy: -2.912 local terms energy: -639.123868 where: bonds (distance) C4'-P energy: -129.558 bonds (distance) P-C4' energy: -126.336 flat angles C4'-P-C4' energy: -126.835 flat angles P-C4'-P energy: -92.403 tors. eta vs tors. theta energy: -163.991 Dist. restrs. and SS energy: 87.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -1562.031800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.031800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.639916 (E_RNA) where: Base-Base interactions energy: -1097.740 where: short stacking energy: -498.044 Base-Backbone interact. energy: -3.581 local terms energy: -564.318936 where: bonds (distance) C4'-P energy: -112.221 bonds (distance) P-C4' energy: -110.115 flat angles C4'-P-C4' energy: -132.491 flat angles P-C4'-P energy: -77.650 tors. eta vs tors. theta energy: -131.843 Dist. restrs. and SS energy: 103.608 (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: 2 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -1375.854952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.854952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.401579 (E_RNA) where: Base-Base interactions energy: -964.073 where: short stacking energy: -430.250 Base-Backbone interact. energy: -2.177 local terms energy: -513.152385 where: bonds (distance) C4'-P energy: -117.706 bonds (distance) P-C4' energy: -108.121 flat angles C4'-P-C4' energy: -115.878 flat angles P-C4'-P energy: -70.048 tors. eta vs tors. theta energy: -101.399 Dist. restrs. and SS energy: 103.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1238.748499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1238.748499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.794698 (E_RNA) where: Base-Base interactions energy: -840.775 where: short stacking energy: -376.112 Base-Backbone interact. energy: -1.004 local terms energy: -512.015090 where: bonds (distance) C4'-P energy: -119.812 bonds (distance) P-C4' energy: -121.953 flat angles C4'-P-C4' energy: -106.228 flat angles P-C4'-P energy: -66.730 tors. eta vs tors. theta energy: -97.292 Dist. restrs. and SS energy: 115.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2167.901457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.901457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.011888 (E_RNA) where: Base-Base interactions energy: -1516.315 where: short stacking energy: -685.633 Base-Backbone interact. energy: 0.205 local terms energy: -725.902606 where: bonds (distance) C4'-P energy: -129.243 bonds (distance) P-C4' energy: -156.314 flat angles C4'-P-C4' energy: -158.526 flat angles P-C4'-P energy: -101.847 tors. eta vs tors. theta energy: -179.973 Dist. restrs. and SS energy: 74.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -2084.122336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.122336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.872965 (E_RNA) where: Base-Base interactions energy: -1448.892 where: short stacking energy: -656.336 Base-Backbone interact. energy: -2.252 local terms energy: -707.728467 where: bonds (distance) C4'-P energy: -120.393 bonds (distance) P-C4' energy: -147.586 flat angles C4'-P-C4' energy: -149.093 flat angles P-C4'-P energy: -91.032 tors. eta vs tors. theta energy: -199.624 Dist. restrs. and SS energy: 74.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -1975.341564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.341564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.670240 (E_RNA) where: Base-Base interactions energy: -1386.530 where: short stacking energy: -633.987 Base-Backbone interact. energy: -0.943 local terms energy: -670.196906 where: bonds (distance) C4'-P energy: -124.759 bonds (distance) P-C4' energy: -145.331 flat angles C4'-P-C4' energy: -139.729 flat angles P-C4'-P energy: -80.679 tors. eta vs tors. theta energy: -179.699 Dist. restrs. and SS energy: 82.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -1823.713398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.713398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.721344 (E_RNA) where: Base-Base interactions energy: -1298.106 where: short stacking energy: -592.657 Base-Backbone interact. energy: -0.469 local terms energy: -610.145795 where: bonds (distance) C4'-P energy: -116.391 bonds (distance) P-C4' energy: -133.173 flat angles C4'-P-C4' energy: -121.813 flat angles P-C4'-P energy: -86.597 tors. eta vs tors. theta energy: -152.172 Dist. restrs. and SS energy: 85.008 (S_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: 306 Temperature: 1.157143 Total energy: -1696.176329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.176329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.895969 (E_RNA) where: Base-Base interactions energy: -1164.189 where: short stacking energy: -553.195 Base-Backbone interact. energy: -1.948 local terms energy: -619.759044 where: bonds (distance) C4'-P energy: -118.084 bonds (distance) P-C4' energy: -122.948 flat angles C4'-P-C4' energy: -130.834 flat angles P-C4'-P energy: -83.725 tors. eta vs tors. theta energy: -164.167 Dist. restrs. and SS energy: 89.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -1489.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.137598 (E_RNA) where: Base-Base interactions energy: -1059.180 where: short stacking energy: -476.463 Base-Backbone interact. energy: -0.218 local terms energy: -545.739268 where: bonds (distance) C4'-P energy: -99.214 bonds (distance) P-C4' energy: -133.577 flat angles C4'-P-C4' energy: -121.291 flat angles P-C4'-P energy: -69.848 tors. eta vs tors. theta energy: -121.809 Dist. restrs. and SS energy: 115.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -1311.218470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.218470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.228154 (E_RNA) where: Base-Base interactions energy: -940.850 where: short stacking energy: -420.397 Base-Backbone interact. energy: -1.816 local terms energy: -481.561266 where: bonds (distance) C4'-P energy: -99.791 bonds (distance) P-C4' energy: -90.045 flat angles C4'-P-C4' energy: -114.690 flat angles P-C4'-P energy: -68.897 tors. eta vs tors. theta energy: -108.139 Dist. restrs. and SS energy: 113.010 (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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1212.943900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1212.943900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.275461 (E_RNA) where: Base-Base interactions energy: -840.287 where: short stacking energy: -397.424 Base-Backbone interact. energy: -2.568 local terms energy: -486.420426 where: bonds (distance) C4'-P energy: -105.963 bonds (distance) P-C4' energy: -104.433 flat angles C4'-P-C4' energy: -115.306 flat angles P-C4'-P energy: -73.002 tors. eta vs tors. theta energy: -87.717 Dist. restrs. and SS energy: 116.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2160.789215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.789215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.731268 (E_RNA) where: Base-Base interactions energy: -1500.436 where: short stacking energy: -667.472 Base-Backbone interact. energy: -4.273 local terms energy: -729.022344 where: bonds (distance) C4'-P energy: -145.924 bonds (distance) P-C4' energy: -142.318 flat angles C4'-P-C4' energy: -146.845 flat angles P-C4'-P energy: -98.659 tors. eta vs tors. theta energy: -195.276 Dist. restrs. and SS energy: 72.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -2127.810116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.810116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.794886 (E_RNA) where: Base-Base interactions energy: -1470.759 where: short stacking energy: -660.876 Base-Backbone interact. energy: -2.257 local terms energy: -730.779509 where: bonds (distance) C4'-P energy: -154.643 bonds (distance) P-C4' energy: -140.229 flat angles C4'-P-C4' energy: -145.619 flat angles P-C4'-P energy: -96.372 tors. eta vs tors. theta energy: -193.917 Dist. restrs. and SS energy: 75.985 (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: 6 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -1988.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.560617 (E_RNA) where: Base-Base interactions energy: -1393.739 where: short stacking energy: -648.930 Base-Backbone interact. energy: -2.038 local terms energy: -678.784056 where: bonds (distance) C4'-P energy: -128.764 bonds (distance) P-C4' energy: -129.212 flat angles C4'-P-C4' energy: -138.152 flat angles P-C4'-P energy: -99.857 tors. eta vs tors. theta energy: -182.798 Dist. restrs. and SS energy: 86.294 (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: 5 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -1823.618335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.618335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.795325 (E_RNA) where: Base-Base interactions energy: -1307.478 where: short stacking energy: -566.963 Base-Backbone interact. energy: -3.990 local terms energy: -604.327871 where: bonds (distance) C4'-P energy: -126.565 bonds (distance) P-C4' energy: -112.518 flat angles C4'-P-C4' energy: -140.779 flat angles P-C4'-P energy: -76.342 tors. eta vs tors. theta energy: -148.124 Dist. restrs. and SS energy: 92.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -1687.143514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.730397 (E_RNA) where: Base-Base interactions energy: -1130.643 where: short stacking energy: -552.229 Base-Backbone interact. energy: 1.680 local terms energy: -628.766752 where: bonds (distance) C4'-P energy: -103.403 bonds (distance) P-C4' energy: -139.505 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -96.745 tors. eta vs tors. theta energy: -166.324 Dist. restrs. and SS energy: 70.587 (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: 8 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -1489.552183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.552183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.319081 (E_RNA) where: Base-Base interactions energy: -1042.173 where: short stacking energy: -473.779 Base-Backbone interact. energy: -0.061 local terms energy: -556.085519 where: bonds (distance) C4'-P energy: -110.524 bonds (distance) P-C4' energy: -126.010 flat angles C4'-P-C4' energy: -120.195 flat angles P-C4'-P energy: -81.773 tors. eta vs tors. theta energy: -117.583 Dist. restrs. and SS energy: 108.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -1369.419001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.419001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.842167 (E_RNA) where: Base-Base interactions energy: -979.985 where: short stacking energy: -423.891 Base-Backbone interact. energy: -0.973 local terms energy: -501.883742 where: bonds (distance) C4'-P energy: -105.839 bonds (distance) P-C4' energy: -126.005 flat angles C4'-P-C4' energy: -93.977 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -100.350 Dist. restrs. and SS energy: 113.423 (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: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1194.840076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.840076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.841311 (E_RNA) where: Base-Base interactions energy: -815.231 where: short stacking energy: -363.475 Base-Backbone interact. energy: 1.901 local terms energy: -506.510921 where: bonds (distance) C4'-P energy: -123.247 bonds (distance) P-C4' energy: -119.859 flat angles C4'-P-C4' energy: -130.099 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -82.675 Dist. restrs. and SS energy: 125.001 (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: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2163.882257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.882257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.772337 (E_RNA) where: Base-Base interactions energy: -1508.887 where: short stacking energy: -676.753 Base-Backbone interact. energy: -0.866 local terms energy: -729.018634 where: bonds (distance) C4'-P energy: -148.399 bonds (distance) P-C4' energy: -134.447 flat angles C4'-P-C4' energy: -147.700 flat angles P-C4'-P energy: -104.099 tors. eta vs tors. theta energy: -194.374 Dist. restrs. and SS energy: 74.890 (S_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: 308 Temperature: 0.964286 Total energy: -2086.922312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.922312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.273566 (E_RNA) where: Base-Base interactions energy: -1480.332 where: short stacking energy: -655.227 Base-Backbone interact. energy: -1.085 local terms energy: -681.856841 where: bonds (distance) C4'-P energy: -118.870 bonds (distance) P-C4' energy: -134.347 flat angles C4'-P-C4' energy: -152.932 flat angles P-C4'-P energy: -96.212 tors. eta vs tors. theta energy: -179.496 Dist. restrs. and SS energy: 76.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -1989.210301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.210301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.654098 (E_RNA) where: Base-Base interactions energy: -1400.310 where: short stacking energy: -644.632 Base-Backbone interact. energy: -2.887 local terms energy: -675.457381 where: bonds (distance) C4'-P energy: -110.255 bonds (distance) P-C4' energy: -139.293 flat angles C4'-P-C4' energy: -145.584 flat angles P-C4'-P energy: -88.528 tors. eta vs tors. theta energy: -191.798 Dist. restrs. and SS energy: 89.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -1814.796859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.796859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.223052 (E_RNA) where: Base-Base interactions energy: -1283.917 where: short stacking energy: -566.288 Base-Backbone interact. energy: -4.693 local terms energy: -612.612581 where: bonds (distance) C4'-P energy: -107.869 bonds (distance) P-C4' energy: -122.019 flat angles C4'-P-C4' energy: -135.758 flat angles P-C4'-P energy: -88.748 tors. eta vs tors. theta energy: -158.218 Dist. restrs. and SS energy: 86.426 (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: 4 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -1651.496019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.496019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.420807 (E_RNA) where: Base-Base interactions energy: -1164.988 where: short stacking energy: -560.943 Base-Backbone interact. energy: 3.035 local terms energy: -574.467584 where: bonds (distance) C4'-P energy: -119.444 bonds (distance) P-C4' energy: -116.101 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -65.416 tors. eta vs tors. theta energy: -164.278 Dist. restrs. and SS energy: 84.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -1454.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1454.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.287266 (E_RNA) where: Base-Base interactions energy: -1016.480 where: short stacking energy: -461.797 Base-Backbone interact. energy: -5.905 local terms energy: -541.902184 where: bonds (distance) C4'-P energy: -115.811 bonds (distance) P-C4' energy: -103.039 flat angles C4'-P-C4' energy: -117.525 flat angles P-C4'-P energy: -66.496 tors. eta vs tors. theta energy: -139.031 Dist. restrs. and SS energy: 109.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -1320.907607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.907607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1426.044619 (E_RNA) where: Base-Base interactions energy: -919.677 where: short stacking energy: -402.204 Base-Backbone interact. energy: -2.291 local terms energy: -504.076622 where: bonds (distance) C4'-P energy: -103.227 bonds (distance) P-C4' energy: -123.803 flat angles C4'-P-C4' energy: -112.186 flat angles P-C4'-P energy: -78.276 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: 105.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1223.997719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.997719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.222484 (E_RNA) where: Base-Base interactions energy: -873.673 where: short stacking energy: -354.345 Base-Backbone interact. energy: 4.218 local terms energy: -467.768009 where: bonds (distance) C4'-P energy: -118.555 bonds (distance) P-C4' energy: -102.328 flat angles C4'-P-C4' energy: -106.989 flat angles P-C4'-P energy: -60.454 tors. eta vs tors. theta energy: -79.441 Dist. restrs. and SS energy: 113.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2216.561447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.561447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.772939 (E_RNA) where: Base-Base interactions energy: -1515.137 where: short stacking energy: -679.263 Base-Backbone interact. energy: -2.798 local terms energy: -773.837708 where: bonds (distance) C4'-P energy: -149.086 bonds (distance) P-C4' energy: -148.996 flat angles C4'-P-C4' energy: -174.055 flat angles P-C4'-P energy: -104.248 tors. eta vs tors. theta energy: -197.453 Dist. restrs. and SS energy: 75.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -2042.720021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.720021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.759304 (E_RNA) where: Base-Base interactions energy: -1433.525 where: short stacking energy: -655.915 Base-Backbone interact. energy: -2.600 local terms energy: -691.634974 where: bonds (distance) C4'-P energy: -126.831 bonds (distance) P-C4' energy: -127.283 flat angles C4'-P-C4' energy: -152.457 flat angles P-C4'-P energy: -99.009 tors. eta vs tors. theta energy: -186.055 Dist. restrs. and SS energy: 85.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -1988.039753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.039753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.514794 (E_RNA) where: Base-Base interactions energy: -1392.621 where: short stacking energy: -647.391 Base-Backbone interact. energy: -1.712 local terms energy: -688.182109 where: bonds (distance) C4'-P energy: -123.090 bonds (distance) P-C4' energy: -121.257 flat angles C4'-P-C4' energy: -162.316 flat angles P-C4'-P energy: -92.281 tors. eta vs tors. theta energy: -189.239 Dist. restrs. and SS energy: 94.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -1822.771410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.771410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.966795 (E_RNA) where: Base-Base interactions energy: -1290.379 where: short stacking energy: -569.709 Base-Backbone interact. energy: 0.775 local terms energy: -622.362233 where: bonds (distance) C4'-P energy: -106.094 bonds (distance) P-C4' energy: -133.447 flat angles C4'-P-C4' energy: -145.069 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -160.200 Dist. restrs. and SS energy: 89.195 (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: 4 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -1582.036068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.036068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.165976 (E_RNA) where: Base-Base interactions energy: -1079.497 where: short stacking energy: -505.809 Base-Backbone interact. energy: -2.925 local terms energy: -581.744394 where: bonds (distance) C4'-P energy: -121.225 bonds (distance) P-C4' energy: -114.024 flat angles C4'-P-C4' energy: -124.718 flat angles P-C4'-P energy: -72.633 tors. eta vs tors. theta energy: -149.145 Dist. restrs. and SS energy: 82.130 (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: 8 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -1491.201015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.201015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.953316 (E_RNA) where: Base-Base interactions energy: -1047.137 where: short stacking energy: -500.266 Base-Backbone interact. energy: 1.245 local terms energy: -549.060935 where: bonds (distance) C4'-P energy: -102.227 bonds (distance) P-C4' energy: -118.856 flat angles C4'-P-C4' energy: -115.256 flat angles P-C4'-P energy: -72.657 tors. eta vs tors. theta energy: -140.066 Dist. restrs. and SS energy: 103.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -1321.529592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.529592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.249894 (E_RNA) where: Base-Base interactions energy: -914.257 where: short stacking energy: -396.562 Base-Backbone interact. energy: -0.724 local terms energy: -524.269646 where: bonds (distance) C4'-P energy: -108.463 bonds (distance) P-C4' energy: -130.893 flat angles C4'-P-C4' energy: -114.199 flat angles P-C4'-P energy: -79.426 tors. eta vs tors. theta energy: -91.289 Dist. restrs. and SS energy: 117.720 (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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1135.054255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.054255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.204445 (E_RNA) where: Base-Base interactions energy: -790.638 where: short stacking energy: -376.458 Base-Backbone interact. energy: -1.154 local terms energy: -468.411931 where: bonds (distance) C4'-P energy: -97.482 bonds (distance) P-C4' energy: -111.595 flat angles C4'-P-C4' energy: -131.674 flat angles P-C4'-P energy: -59.571 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 125.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2206.023941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.023941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.419325 (E_RNA) where: Base-Base interactions energy: -1540.543 where: short stacking energy: -695.328 Base-Backbone interact. energy: -2.827 local terms energy: -744.050012 where: bonds (distance) C4'-P energy: -143.741 bonds (distance) P-C4' energy: -144.185 flat angles C4'-P-C4' energy: -154.711 flat angles P-C4'-P energy: -109.992 tors. eta vs tors. theta energy: -191.420 Dist. restrs. and SS energy: 81.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -2064.981725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.981725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.456640 (E_RNA) where: Base-Base interactions energy: -1443.695 where: short stacking energy: -650.009 Base-Backbone interact. energy: -1.780 local terms energy: -709.982075 where: bonds (distance) C4'-P energy: -122.478 bonds (distance) P-C4' energy: -138.799 flat angles C4'-P-C4' energy: -160.302 flat angles P-C4'-P energy: -99.539 tors. eta vs tors. theta energy: -188.865 Dist. restrs. and SS energy: 90.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -1999.099330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.099330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.580050 (E_RNA) where: Base-Base interactions energy: -1394.284 where: short stacking energy: -640.210 Base-Backbone interact. energy: 1.014 local terms energy: -691.309767 where: bonds (distance) C4'-P energy: -132.183 bonds (distance) P-C4' energy: -137.503 flat angles C4'-P-C4' energy: -156.882 flat angles P-C4'-P energy: -83.261 tors. eta vs tors. theta energy: -181.481 Dist. restrs. and SS energy: 85.481 (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: 5 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -1856.178438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.178438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.950128 (E_RNA) where: Base-Base interactions energy: -1267.009 where: short stacking energy: -607.211 Base-Backbone interact. energy: -2.993 local terms energy: -660.948168 where: bonds (distance) C4'-P energy: -128.517 bonds (distance) P-C4' energy: -123.173 flat angles C4'-P-C4' energy: -138.009 flat angles P-C4'-P energy: -92.032 tors. eta vs tors. theta energy: -179.218 Dist. restrs. and SS energy: 74.772 (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: 4 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -1580.820462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.820462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.188279 (E_RNA) where: Base-Base interactions energy: -1079.679 where: short stacking energy: -502.598 Base-Backbone interact. energy: 0.051 local terms energy: -586.560867 where: bonds (distance) C4'-P energy: -100.435 bonds (distance) P-C4' energy: -137.374 flat angles C4'-P-C4' energy: -111.973 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -133.991 Dist. restrs. and SS energy: 85.368 (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: 8 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -1527.969147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.969147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.453404 (E_RNA) where: Base-Base interactions energy: -1050.992 where: short stacking energy: -495.388 Base-Backbone interact. energy: -1.239 local terms energy: -579.221662 where: bonds (distance) C4'-P energy: -101.592 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -134.235 flat angles P-C4'-P energy: -78.033 tors. eta vs tors. theta energy: -131.162 Dist. restrs. and SS energy: 103.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -1330.189784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.189784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.346176 (E_RNA) where: Base-Base interactions energy: -926.001 where: short stacking energy: -434.816 Base-Backbone interact. energy: 8.694 local terms energy: -516.039555 where: bonds (distance) C4'-P energy: -127.375 bonds (distance) P-C4' energy: -121.556 flat angles C4'-P-C4' energy: -102.012 flat angles P-C4'-P energy: -64.837 tors. eta vs tors. theta energy: -100.260 Dist. restrs. and SS energy: 103.156 (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: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1229.911103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1229.911103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.717099 (E_RNA) where: Base-Base interactions energy: -840.562 where: short stacking energy: -371.866 Base-Backbone interact. energy: -2.988 local terms energy: -491.167662 where: bonds (distance) C4'-P energy: -105.560 bonds (distance) P-C4' energy: -136.180 flat angles C4'-P-C4' energy: -97.162 flat angles P-C4'-P energy: -58.245 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: 104.806 (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: 311 Temperature: 0.900000 Total energy: -2204.096164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.096164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.319114 (E_RNA) where: Base-Base interactions energy: -1518.898 where: short stacking energy: -675.709 Base-Backbone interact. energy: 2.670 local terms energy: -767.091799 where: bonds (distance) C4'-P energy: -153.019 bonds (distance) P-C4' energy: -145.392 flat angles C4'-P-C4' energy: -165.657 flat angles P-C4'-P energy: -106.932 tors. eta vs tors. theta energy: -196.092 Dist. restrs. and SS energy: 79.223 (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: 1 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -2051.746728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.746728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.338706 (E_RNA) where: Base-Base interactions energy: -1435.294 where: short stacking energy: -647.801 Base-Backbone interact. energy: -1.660 local terms energy: -691.384293 where: bonds (distance) C4'-P energy: -143.713 bonds (distance) P-C4' energy: -135.498 flat angles C4'-P-C4' energy: -140.793 flat angles P-C4'-P energy: -88.160 tors. eta vs tors. theta energy: -183.221 Dist. restrs. and SS energy: 76.592 (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: 6 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -1922.547001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.547001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.821190 (E_RNA) where: Base-Base interactions energy: -1384.387 where: short stacking energy: -626.856 Base-Backbone interact. energy: -2.309 local terms energy: -627.125102 where: bonds (distance) C4'-P energy: -122.029 bonds (distance) P-C4' energy: -126.288 flat angles C4'-P-C4' energy: -134.970 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -168.172 Dist. restrs. and SS energy: 91.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -1806.207863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.207863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.744267 (E_RNA) where: Base-Base interactions energy: -1244.340 where: short stacking energy: -567.747 Base-Backbone interact. energy: -2.684 local terms energy: -636.719656 where: bonds (distance) C4'-P energy: -118.570 bonds (distance) P-C4' energy: -129.217 flat angles C4'-P-C4' energy: -141.703 flat angles P-C4'-P energy: -90.778 tors. eta vs tors. theta energy: -156.452 Dist. restrs. and SS energy: 77.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -1600.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.635623 (E_RNA) where: Base-Base interactions energy: -1116.180 where: short stacking energy: -512.240 Base-Backbone interact. energy: 0.253 local terms energy: -579.709362 where: bonds (distance) C4'-P energy: -123.341 bonds (distance) P-C4' energy: -110.872 flat angles C4'-P-C4' energy: -126.472 flat angles P-C4'-P energy: -72.499 tors. eta vs tors. theta energy: -146.526 Dist. restrs. and SS energy: 95.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -1470.914956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.914956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.309088 (E_RNA) where: Base-Base interactions energy: -1004.386 where: short stacking energy: -478.576 Base-Backbone interact. energy: -1.166 local terms energy: -575.756880 where: bonds (distance) C4'-P energy: -126.957 bonds (distance) P-C4' energy: -121.121 flat angles C4'-P-C4' energy: -119.875 flat angles P-C4'-P energy: -79.208 tors. eta vs tors. theta energy: -128.596 Dist. restrs. and SS energy: 110.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -1359.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.218936 (E_RNA) where: Base-Base interactions energy: -956.295 where: short stacking energy: -441.873 Base-Backbone interact. energy: -0.887 local terms energy: -514.036560 where: bonds (distance) C4'-P energy: -105.084 bonds (distance) P-C4' energy: -112.056 flat angles C4'-P-C4' energy: -109.595 flat angles P-C4'-P energy: -84.219 tors. eta vs tors. theta energy: -103.083 Dist. restrs. and SS energy: 111.566 (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: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1251.636577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1251.636577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.000871 (E_RNA) where: Base-Base interactions energy: -898.607 where: short stacking energy: -390.324 Base-Backbone interact. energy: -4.589 local terms energy: -465.805083 where: bonds (distance) C4'-P energy: -101.622 bonds (distance) P-C4' energy: -111.398 flat angles C4'-P-C4' energy: -112.026 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -92.703 Dist. restrs. and SS energy: 117.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2184.051621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.051621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.345254 (E_RNA) where: Base-Base interactions energy: -1539.009 where: short stacking energy: -692.479 Base-Backbone interact. energy: -0.613 local terms energy: -716.723397 where: bonds (distance) C4'-P energy: -140.419 bonds (distance) P-C4' energy: -133.745 flat angles C4'-P-C4' energy: -143.383 flat angles P-C4'-P energy: -113.284 tors. eta vs tors. theta energy: -185.891 Dist. restrs. and SS energy: 72.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -2064.806849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.806849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.885853 (E_RNA) where: Base-Base interactions energy: -1458.913 where: short stacking energy: -644.324 Base-Backbone interact. energy: -0.547 local terms energy: -692.426403 where: bonds (distance) C4'-P energy: -141.846 bonds (distance) P-C4' energy: -140.025 flat angles C4'-P-C4' energy: -139.524 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -183.757 Dist. restrs. and SS energy: 87.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -1977.098509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.098509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.564907 (E_RNA) where: Base-Base interactions energy: -1395.044 where: short stacking energy: -651.642 Base-Backbone interact. energy: -0.726 local terms energy: -660.794773 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -129.925 flat angles C4'-P-C4' energy: -135.691 flat angles P-C4'-P energy: -93.087 tors. eta vs tors. theta energy: -175.816 Dist. restrs. and SS energy: 79.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -1822.122900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.122900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.352363 (E_RNA) where: Base-Base interactions energy: -1272.677 where: short stacking energy: -585.618 Base-Backbone interact. energy: -4.467 local terms energy: -621.208773 where: bonds (distance) C4'-P energy: -132.046 bonds (distance) P-C4' energy: -129.172 flat angles C4'-P-C4' energy: -137.255 flat angles P-C4'-P energy: -68.884 tors. eta vs tors. theta energy: -153.852 Dist. restrs. and SS energy: 76.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -1644.961886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.961886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.716236 (E_RNA) where: Base-Base interactions energy: -1131.758 where: short stacking energy: -533.143 Base-Backbone interact. energy: -0.347 local terms energy: -605.611451 where: bonds (distance) C4'-P energy: -105.030 bonds (distance) P-C4' energy: -137.902 flat angles C4'-P-C4' energy: -126.555 flat angles P-C4'-P energy: -87.597 tors. eta vs tors. theta energy: -148.527 Dist. restrs. and SS energy: 92.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -1483.474403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.644700 (E_RNA) where: Base-Base interactions energy: -1029.055 where: short stacking energy: -487.962 Base-Backbone interact. energy: -2.592 local terms energy: -563.997543 where: bonds (distance) C4'-P energy: -123.663 bonds (distance) P-C4' energy: -112.768 flat angles C4'-P-C4' energy: -116.587 flat angles P-C4'-P energy: -76.340 tors. eta vs tors. theta energy: -134.640 Dist. restrs. and SS energy: 112.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -1379.671571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1379.671571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.147223 (E_RNA) where: Base-Base interactions energy: -939.352 where: short stacking energy: -433.271 Base-Backbone interact. energy: 1.173 local terms energy: -543.968715 where: bonds (distance) C4'-P energy: -102.023 bonds (distance) P-C4' energy: -121.556 flat angles C4'-P-C4' energy: -116.695 flat angles P-C4'-P energy: -87.617 tors. eta vs tors. theta energy: -116.077 Dist. restrs. and SS energy: 102.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1201.371547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.371547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.336160 (E_RNA) where: Base-Base interactions energy: -831.187 where: short stacking energy: -356.108 Base-Backbone interact. energy: -0.398 local terms energy: -471.751147 where: bonds (distance) C4'-P energy: -101.997 bonds (distance) P-C4' energy: -114.293 flat angles C4'-P-C4' energy: -111.319 flat angles P-C4'-P energy: -62.286 tors. eta vs tors. theta energy: -81.856 Dist. restrs. and SS energy: 101.965 (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: 313 Temperature: 0.900000 Total energy: -2199.663876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.663876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.337126 (E_RNA) where: Base-Base interactions energy: -1525.513 where: short stacking energy: -661.839 Base-Backbone interact. energy: -2.189 local terms energy: -751.635006 where: bonds (distance) C4'-P energy: -142.164 bonds (distance) P-C4' energy: -140.074 flat angles C4'-P-C4' energy: -164.055 flat angles P-C4'-P energy: -113.635 tors. eta vs tors. theta energy: -191.707 Dist. restrs. and SS energy: 79.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -2085.278137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.278137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.991981 (E_RNA) where: Base-Base interactions energy: -1483.530 where: short stacking energy: -649.913 Base-Backbone interact. energy: -1.874 local terms energy: -681.587839 where: bonds (distance) C4'-P energy: -135.121 bonds (distance) P-C4' energy: -127.722 flat angles C4'-P-C4' energy: -146.286 flat angles P-C4'-P energy: -84.418 tors. eta vs tors. theta energy: -188.041 Dist. restrs. and SS energy: 81.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -1975.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.020584 (E_RNA) where: Base-Base interactions energy: -1389.746 where: short stacking energy: -643.272 Base-Backbone interact. energy: -0.726 local terms energy: -667.548361 where: bonds (distance) C4'-P energy: -128.118 bonds (distance) P-C4' energy: -122.328 flat angles C4'-P-C4' energy: -141.872 flat angles P-C4'-P energy: -101.051 tors. eta vs tors. theta energy: -174.179 Dist. restrs. and SS energy: 82.043 (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: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -1847.757842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.757842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.845177 (E_RNA) where: Base-Base interactions energy: -1296.709 where: short stacking energy: -585.107 Base-Backbone interact. energy: -2.097 local terms energy: -630.039114 where: bonds (distance) C4'-P energy: -116.785 bonds (distance) P-C4' energy: -134.207 flat angles C4'-P-C4' energy: -126.885 flat angles P-C4'-P energy: -98.988 tors. eta vs tors. theta energy: -153.175 Dist. restrs. and SS energy: 81.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -1639.532770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.532770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.150449 (E_RNA) where: Base-Base interactions energy: -1111.046 where: short stacking energy: -510.978 Base-Backbone interact. energy: -2.666 local terms energy: -619.439263 where: bonds (distance) C4'-P energy: -119.059 bonds (distance) P-C4' energy: -138.548 flat angles C4'-P-C4' energy: -140.392 flat angles P-C4'-P energy: -71.305 tors. eta vs tors. theta energy: -150.134 Dist. restrs. and SS energy: 93.618 (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: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -1471.865527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.865527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.176120 (E_RNA) where: Base-Base interactions energy: -1002.973 where: short stacking energy: -460.560 Base-Backbone interact. energy: 2.344 local terms energy: -580.546999 where: bonds (distance) C4'-P energy: -122.895 bonds (distance) P-C4' energy: -115.213 flat angles C4'-P-C4' energy: -139.303 flat angles P-C4'-P energy: -84.624 tors. eta vs tors. theta energy: -118.512 Dist. restrs. and SS energy: 109.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -1374.580997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.580997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.837322 (E_RNA) where: Base-Base interactions energy: -944.340 where: short stacking energy: -430.747 Base-Backbone interact. energy: 0.431 local terms energy: -523.928551 where: bonds (distance) C4'-P energy: -98.879 bonds (distance) P-C4' energy: -116.179 flat angles C4'-P-C4' energy: -120.674 flat angles P-C4'-P energy: -78.792 tors. eta vs tors. theta energy: -109.405 Dist. restrs. and SS energy: 93.256 (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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1169.260986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.260986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.935297 (E_RNA) where: Base-Base interactions energy: -839.197 where: short stacking energy: -357.204 Base-Backbone interact. energy: -1.891 local terms energy: -462.847272 where: bonds (distance) C4'-P energy: -95.266 bonds (distance) P-C4' energy: -116.203 flat angles C4'-P-C4' energy: -103.350 flat angles P-C4'-P energy: -63.395 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: 134.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2198.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.571837 (E_RNA) where: Base-Base interactions energy: -1537.006 where: short stacking energy: -685.071 Base-Backbone interact. energy: -2.334 local terms energy: -732.231915 where: bonds (distance) C4'-P energy: -143.263 bonds (distance) P-C4' energy: -137.449 flat angles C4'-P-C4' energy: -149.157 flat angles P-C4'-P energy: -98.021 tors. eta vs tors. theta energy: -204.342 Dist. restrs. and SS energy: 73.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -2083.704506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.704506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.133004 (E_RNA) where: Base-Base interactions energy: -1488.112 where: short stacking energy: -665.192 Base-Backbone interact. energy: -1.536 local terms energy: -678.484538 where: bonds (distance) C4'-P energy: -131.042 bonds (distance) P-C4' energy: -130.326 flat angles C4'-P-C4' energy: -140.822 flat angles P-C4'-P energy: -82.309 tors. eta vs tors. theta energy: -193.985 Dist. restrs. and SS energy: 84.428 (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: 6 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -1994.666210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.666210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.842620 (E_RNA) where: Base-Base interactions energy: -1421.661 where: short stacking energy: -651.098 Base-Backbone interact. energy: 0.025 local terms energy: -661.207277 where: bonds (distance) C4'-P energy: -125.744 bonds (distance) P-C4' energy: -134.325 flat angles C4'-P-C4' energy: -135.353 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -181.452 Dist. restrs. and SS energy: 88.176 (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: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -1829.503542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.503542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.130498 (E_RNA) where: Base-Base interactions energy: -1287.642 where: short stacking energy: -567.498 Base-Backbone interact. energy: 0.366 local terms energy: -624.854382 where: bonds (distance) C4'-P energy: -125.352 bonds (distance) P-C4' energy: -144.652 flat angles C4'-P-C4' energy: -125.023 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -156.181 Dist. restrs. and SS energy: 82.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -1626.619215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.619215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.568750 (E_RNA) where: Base-Base interactions energy: -1102.788 where: short stacking energy: -495.107 Base-Backbone interact. energy: -1.197 local terms energy: -600.583929 where: bonds (distance) C4'-P energy: -108.277 bonds (distance) P-C4' energy: -134.397 flat angles C4'-P-C4' energy: -124.611 flat angles P-C4'-P energy: -92.081 tors. eta vs tors. theta energy: -141.218 Dist. restrs. and SS energy: 77.950 (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: 8 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -1464.481549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.481549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.341726 (E_RNA) where: Base-Base interactions energy: -1015.436 where: short stacking energy: -438.497 Base-Backbone interact. energy: 2.196 local terms energy: -551.101547 where: bonds (distance) C4'-P energy: -124.499 bonds (distance) P-C4' energy: -117.267 flat angles C4'-P-C4' energy: -117.281 flat angles P-C4'-P energy: -80.231 tors. eta vs tors. theta energy: -111.823 Dist. restrs. and SS energy: 99.860 (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: 314 Temperature: 1.285714 Total energy: -1347.440576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.440576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.141311 (E_RNA) where: Base-Base interactions energy: -913.101 where: short stacking energy: -411.641 Base-Backbone interact. energy: 3.420 local terms energy: -532.460494 where: bonds (distance) C4'-P energy: -102.667 bonds (distance) P-C4' energy: -125.343 flat angles C4'-P-C4' energy: -122.357 flat angles P-C4'-P energy: -72.841 tors. eta vs tors. theta energy: -109.252 Dist. restrs. and SS energy: 94.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1164.844570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1164.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.913876 (E_RNA) where: Base-Base interactions energy: -831.359 where: short stacking energy: -362.152 Base-Backbone interact. energy: 4.099 local terms energy: -452.653627 where: bonds (distance) C4'-P energy: -106.607 bonds (distance) P-C4' energy: -94.311 flat angles C4'-P-C4' energy: -99.670 flat angles P-C4'-P energy: -58.696 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 115.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2180.370021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.370021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.696812 (E_RNA) where: Base-Base interactions energy: -1505.996 where: short stacking energy: -648.797 Base-Backbone interact. energy: -2.968 local terms energy: -742.732410 where: bonds (distance) C4'-P energy: -150.198 bonds (distance) P-C4' energy: -146.825 flat angles C4'-P-C4' energy: -156.919 flat angles P-C4'-P energy: -103.117 tors. eta vs tors. theta energy: -185.673 Dist. restrs. and SS energy: 71.327 (S_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: 315 Temperature: 0.964286 Total energy: -2075.914988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.914988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.067818 (E_RNA) where: Base-Base interactions energy: -1458.550 where: short stacking energy: -651.114 Base-Backbone interact. energy: -4.020 local terms energy: -697.497539 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -142.407 flat angles C4'-P-C4' energy: -148.133 flat angles P-C4'-P energy: -96.733 tors. eta vs tors. theta energy: -180.917 Dist. restrs. and SS energy: 84.153 (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: 315 Temperature: 1.028571 Total energy: -1996.254011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.254011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.971156 (E_RNA) where: Base-Base interactions energy: -1409.985 where: short stacking energy: -648.449 Base-Backbone interact. energy: -0.577 local terms energy: -675.409073 where: bonds (distance) C4'-P energy: -129.247 bonds (distance) P-C4' energy: -120.798 flat angles C4'-P-C4' energy: -148.796 flat angles P-C4'-P energy: -95.849 tors. eta vs tors. theta energy: -180.719 Dist. restrs. and SS energy: 89.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -1828.837379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.837379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.961375 (E_RNA) where: Base-Base interactions energy: -1294.840 where: short stacking energy: -595.150 Base-Backbone interact. energy: -0.221 local terms energy: -619.899983 where: bonds (distance) C4'-P energy: -116.495 bonds (distance) P-C4' energy: -125.746 flat angles C4'-P-C4' energy: -126.007 flat angles P-C4'-P energy: -87.404 tors. eta vs tors. theta energy: -164.248 Dist. restrs. and SS energy: 86.124 (S_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: 315 Temperature: 1.157143 Total energy: -1603.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.858389 (E_RNA) where: Base-Base interactions energy: -1120.711 where: short stacking energy: -527.377 Base-Backbone interact. energy: -4.066 local terms energy: -574.080864 where: bonds (distance) C4'-P energy: -108.416 bonds (distance) P-C4' energy: -125.341 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -69.769 tors. eta vs tors. theta energy: -146.761 Dist. restrs. and SS energy: 94.950 (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: 8 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -1508.699911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.699911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.659042 (E_RNA) where: Base-Base interactions energy: -1075.670 where: short stacking energy: -467.156 Base-Backbone interact. energy: 6.016 local terms energy: -556.004980 where: bonds (distance) C4'-P energy: -130.201 bonds (distance) P-C4' energy: -127.360 flat angles C4'-P-C4' energy: -112.205 flat angles P-C4'-P energy: -70.143 tors. eta vs tors. theta energy: -116.096 Dist. restrs. and SS energy: 116.959 (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: 2 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -1374.428427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.639149 (E_RNA) where: Base-Base interactions energy: -979.649 where: short stacking energy: -477.623 Base-Backbone interact. energy: 0.216 local terms energy: -506.205769 where: bonds (distance) C4'-P energy: -93.565 bonds (distance) P-C4' energy: -107.966 flat angles C4'-P-C4' energy: -128.511 flat angles P-C4'-P energy: -59.781 tors. eta vs tors. theta energy: -116.383 Dist. restrs. and SS energy: 111.211 (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: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1141.864892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.864892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.091161 (E_RNA) where: Base-Base interactions energy: -823.423 where: short stacking energy: -398.647 Base-Backbone interact. energy: 10.516 local terms energy: -443.184758 where: bonds (distance) C4'-P energy: -100.387 bonds (distance) P-C4' energy: -79.903 flat angles C4'-P-C4' energy: -101.330 flat angles P-C4'-P energy: -60.043 tors. eta vs tors. theta energy: -101.522 Dist. restrs. and SS energy: 114.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2207.436491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.436491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.211681 (E_RNA) where: Base-Base interactions energy: -1521.690 where: short stacking energy: -694.490 Base-Backbone interact. energy: -1.839 local terms energy: -759.682749 where: bonds (distance) C4'-P energy: -138.103 bonds (distance) P-C4' energy: -153.154 flat angles C4'-P-C4' energy: -151.163 flat angles P-C4'-P energy: -119.810 tors. eta vs tors. theta energy: -197.453 Dist. restrs. and SS energy: 75.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -2136.476134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.985114 (E_RNA) where: Base-Base interactions energy: -1497.860 where: short stacking energy: -658.996 Base-Backbone interact. energy: 2.177 local terms energy: -725.302218 where: bonds (distance) C4'-P energy: -140.055 bonds (distance) P-C4' energy: -139.183 flat angles C4'-P-C4' energy: -147.763 flat angles P-C4'-P energy: -103.212 tors. eta vs tors. theta energy: -195.089 Dist. restrs. and SS energy: 84.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -1985.886775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.886775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.049171 (E_RNA) where: Base-Base interactions energy: -1381.199 where: short stacking energy: -630.067 Base-Backbone interact. energy: -1.146 local terms energy: -695.704819 where: bonds (distance) C4'-P energy: -141.380 bonds (distance) P-C4' energy: -142.269 flat angles C4'-P-C4' energy: -137.149 flat angles P-C4'-P energy: -101.287 tors. eta vs tors. theta energy: -173.619 Dist. restrs. and SS energy: 92.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -1838.523859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.523859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.166540 (E_RNA) where: Base-Base interactions energy: -1289.401 where: short stacking energy: -588.461 Base-Backbone interact. energy: -2.349 local terms energy: -641.416641 where: bonds (distance) C4'-P energy: -124.748 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -150.429 flat angles P-C4'-P energy: -79.384 tors. eta vs tors. theta energy: -171.213 Dist. restrs. and SS energy: 94.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -1644.690371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.690371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.362026 (E_RNA) where: Base-Base interactions energy: -1135.551 where: short stacking energy: -514.698 Base-Backbone interact. energy: -2.204 local terms energy: -602.606643 where: bonds (distance) C4'-P energy: -131.249 bonds (distance) P-C4' energy: -111.162 flat angles C4'-P-C4' energy: -129.547 flat angles P-C4'-P energy: -74.590 tors. eta vs tors. theta energy: -156.059 Dist. restrs. and SS energy: 95.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -1506.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.109935 (E_RNA) where: Base-Base interactions energy: -1081.436 where: short stacking energy: -496.858 Base-Backbone interact. energy: -0.368 local terms energy: -521.305692 where: bonds (distance) C4'-P energy: -104.799 bonds (distance) P-C4' energy: -111.664 flat angles C4'-P-C4' energy: -104.768 flat angles P-C4'-P energy: -70.748 tors. eta vs tors. theta energy: -129.327 Dist. restrs. and SS energy: 96.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -1380.304388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1380.304388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.742527 (E_RNA) where: Base-Base interactions energy: -960.225 where: short stacking energy: -408.418 Base-Backbone interact. energy: 0.675 local terms energy: -504.192181 where: bonds (distance) C4'-P energy: -110.987 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -112.199 flat angles P-C4'-P energy: -59.276 tors. eta vs tors. theta energy: -95.193 Dist. restrs. and SS energy: 83.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1048.783103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.783103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1167.796720 (E_RNA) where: Base-Base interactions energy: -715.478 where: short stacking energy: -334.494 Base-Backbone interact. energy: -1.006 local terms energy: -451.313241 where: bonds (distance) C4'-P energy: -102.423 bonds (distance) P-C4' energy: -113.287 flat angles C4'-P-C4' energy: -110.460 flat angles P-C4'-P energy: -62.957 tors. eta vs tors. theta energy: -62.186 Dist. restrs. and SS energy: 119.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2192.701848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.701848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.749314 (E_RNA) where: Base-Base interactions energy: -1514.858 where: short stacking energy: -665.557 Base-Backbone interact. energy: 0.791 local terms energy: -749.682163 where: bonds (distance) C4'-P energy: -135.891 bonds (distance) P-C4' energy: -157.325 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -119.274 tors. eta vs tors. theta energy: -195.948 Dist. restrs. and SS energy: 71.047 (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: 1 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -2120.822286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.822286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.377256 (E_RNA) where: Base-Base interactions energy: -1508.657 where: short stacking energy: -647.046 Base-Backbone interact. energy: -0.917 local terms energy: -689.803066 where: bonds (distance) C4'-P energy: -139.913 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -148.379 flat angles P-C4'-P energy: -82.649 tors. eta vs tors. theta energy: -193.674 Dist. restrs. and SS energy: 78.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -1974.962790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.962790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.223526 (E_RNA) where: Base-Base interactions energy: -1362.850 where: short stacking energy: -604.501 Base-Backbone interact. energy: -1.305 local terms energy: -701.068577 where: bonds (distance) C4'-P energy: -133.621 bonds (distance) P-C4' energy: -140.390 flat angles C4'-P-C4' energy: -150.238 flat angles P-C4'-P energy: -97.438 tors. eta vs tors. theta energy: -179.381 Dist. restrs. and SS energy: 90.261 (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: 5 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -1870.625179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.625179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.807749 (E_RNA) where: Base-Base interactions energy: -1262.448 where: short stacking energy: -564.322 Base-Backbone interact. energy: 1.775 local terms energy: -686.134157 where: bonds (distance) C4'-P energy: -133.610 bonds (distance) P-C4' energy: -129.601 flat angles C4'-P-C4' energy: -152.316 flat angles P-C4'-P energy: -95.740 tors. eta vs tors. theta energy: -174.867 Dist. restrs. and SS energy: 76.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -1630.211426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.211426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.057230 (E_RNA) where: Base-Base interactions energy: -1100.497 where: short stacking energy: -517.305 Base-Backbone interact. energy: -0.749 local terms energy: -617.810575 where: bonds (distance) C4'-P energy: -121.264 bonds (distance) P-C4' energy: -138.519 flat angles C4'-P-C4' energy: -132.687 flat angles P-C4'-P energy: -71.989 tors. eta vs tors. theta energy: -153.352 Dist. restrs. and SS energy: 88.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -1571.470194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.470194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.577896 (E_RNA) where: Base-Base interactions energy: -1138.484 where: short stacking energy: -505.943 Base-Backbone interact. energy: -2.964 local terms energy: -532.129391 where: bonds (distance) C4'-P energy: -115.199 bonds (distance) P-C4' energy: -97.110 flat angles C4'-P-C4' energy: -116.724 flat angles P-C4'-P energy: -66.342 tors. eta vs tors. theta energy: -136.754 Dist. restrs. and SS energy: 102.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -1412.760662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.760662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.258254 (E_RNA) where: Base-Base interactions energy: -969.402 where: short stacking energy: -431.964 Base-Backbone interact. energy: 3.488 local terms energy: -530.344815 where: bonds (distance) C4'-P energy: -118.557 bonds (distance) P-C4' energy: -116.014 flat angles C4'-P-C4' energy: -113.015 flat angles P-C4'-P energy: -72.644 tors. eta vs tors. theta energy: -110.114 Dist. restrs. and SS energy: 83.498 (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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1083.726486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.726486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1214.233509 (E_RNA) where: Base-Base interactions energy: -729.282 where: short stacking energy: -334.248 Base-Backbone interact. energy: 0.272 local terms energy: -485.223170 where: bonds (distance) C4'-P energy: -120.416 bonds (distance) P-C4' energy: -126.351 flat angles C4'-P-C4' energy: -112.545 flat angles P-C4'-P energy: -59.938 tors. eta vs tors. theta energy: -65.973 Dist. restrs. and SS energy: 130.507 (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: 318 Temperature: 0.900000 Total energy: -2185.003347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.003347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.947494 (E_RNA) where: Base-Base interactions energy: -1493.302 where: short stacking energy: -688.370 Base-Backbone interact. energy: -3.645 local terms energy: -765.001063 where: bonds (distance) C4'-P energy: -143.311 bonds (distance) P-C4' energy: -146.350 flat angles C4'-P-C4' energy: -166.495 flat angles P-C4'-P energy: -109.592 tors. eta vs tors. theta energy: -199.254 Dist. restrs. and SS energy: 76.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -2170.879862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.879862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.015050 (E_RNA) where: Base-Base interactions energy: -1548.552 where: short stacking energy: -648.388 Base-Backbone interact. energy: -1.490 local terms energy: -704.973377 where: bonds (distance) C4'-P energy: -128.602 bonds (distance) P-C4' energy: -135.011 flat angles C4'-P-C4' energy: -159.580 flat angles P-C4'-P energy: -82.196 tors. eta vs tors. theta energy: -199.584 Dist. restrs. and SS energy: 84.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -2001.792942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.792942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.856337 (E_RNA) where: Base-Base interactions energy: -1378.870 where: short stacking energy: -642.647 Base-Backbone interact. energy: 0.314 local terms energy: -710.300830 where: bonds (distance) C4'-P energy: -142.365 bonds (distance) P-C4' energy: -132.655 flat angles C4'-P-C4' energy: -147.097 flat angles P-C4'-P energy: -107.106 tors. eta vs tors. theta energy: -181.079 Dist. restrs. and SS energy: 87.063 (S_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: 318 Temperature: 1.092857 Total energy: -1876.304133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.304133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.420268 (E_RNA) where: Base-Base interactions energy: -1316.840 where: short stacking energy: -597.063 Base-Backbone interact. energy: -1.150 local terms energy: -638.429688 where: bonds (distance) C4'-P energy: -116.244 bonds (distance) P-C4' energy: -128.090 flat angles C4'-P-C4' energy: -153.397 flat angles P-C4'-P energy: -68.723 tors. eta vs tors. theta energy: -171.975 Dist. restrs. and SS energy: 80.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -1642.802375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.802375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.711728 (E_RNA) where: Base-Base interactions energy: -1119.093 where: short stacking energy: -514.731 Base-Backbone interact. energy: 1.540 local terms energy: -610.158827 where: bonds (distance) C4'-P energy: -115.936 bonds (distance) P-C4' energy: -129.487 flat angles C4'-P-C4' energy: -122.712 flat angles P-C4'-P energy: -80.467 tors. eta vs tors. theta energy: -161.557 Dist. restrs. and SS energy: 84.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -1562.148701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.017515 (E_RNA) where: Base-Base interactions energy: -1098.616 where: short stacking energy: -506.057 Base-Backbone interact. energy: -2.275 local terms energy: -565.126748 where: bonds (distance) C4'-P energy: -92.600 bonds (distance) P-C4' energy: -120.718 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -87.688 tors. eta vs tors. theta energy: -132.427 Dist. restrs. and SS energy: 103.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -1451.208127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.208127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.115104 (E_RNA) where: Base-Base interactions energy: -1018.883 where: short stacking energy: -459.413 Base-Backbone interact. energy: -1.389 local terms energy: -518.843066 where: bonds (distance) C4'-P energy: -100.701 bonds (distance) P-C4' energy: -117.657 flat angles C4'-P-C4' energy: -116.777 flat angles P-C4'-P energy: -67.245 tors. eta vs tors. theta energy: -116.463 Dist. restrs. and SS energy: 87.907 (S_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: 318 Temperature: 1.350000 Total energy: -1034.438404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.438404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.606204 (E_RNA) where: Base-Base interactions energy: -722.093 where: short stacking energy: -308.379 Base-Backbone interact. energy: 2.329 local terms energy: -425.842321 where: bonds (distance) C4'-P energy: -124.560 bonds (distance) P-C4' energy: -110.292 flat angles C4'-P-C4' energy: -92.653 flat angles P-C4'-P energy: -43.479 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 111.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2210.871221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.871221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.322138 (E_RNA) where: Base-Base interactions energy: -1514.872 where: short stacking energy: -686.354 Base-Backbone interact. energy: -2.965 local terms energy: -762.485837 where: bonds (distance) C4'-P energy: -140.040 bonds (distance) P-C4' energy: -149.345 flat angles C4'-P-C4' energy: -176.294 flat angles P-C4'-P energy: -106.428 tors. eta vs tors. theta energy: -190.378 Dist. restrs. and SS energy: 69.451 (S_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: 319 Temperature: 0.964286 Total energy: -2131.547086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.547086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.030812 (E_RNA) where: Base-Base interactions energy: -1521.780 where: short stacking energy: -651.368 Base-Backbone interact. energy: 3.291 local terms energy: -691.542587 where: bonds (distance) C4'-P energy: -131.828 bonds (distance) P-C4' energy: -131.040 flat angles C4'-P-C4' energy: -144.357 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -196.418 Dist. restrs. and SS energy: 78.484 (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: 6 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -1981.193333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.193333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.675014 (E_RNA) where: Base-Base interactions energy: -1379.200 where: short stacking energy: -627.898 Base-Backbone interact. energy: 3.015 local terms energy: -686.489668 where: bonds (distance) C4'-P energy: -126.488 bonds (distance) P-C4' energy: -138.536 flat angles C4'-P-C4' energy: -156.148 flat angles P-C4'-P energy: -95.024 tors. eta vs tors. theta energy: -170.293 Dist. restrs. and SS energy: 81.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -1923.930663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.930663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.234432 (E_RNA) where: Base-Base interactions energy: -1348.227 where: short stacking energy: -610.309 Base-Backbone interact. energy: -0.467 local terms energy: -657.540003 where: bonds (distance) C4'-P energy: -130.857 bonds (distance) P-C4' energy: -121.672 flat angles C4'-P-C4' energy: -141.215 flat angles P-C4'-P energy: -86.439 tors. eta vs tors. theta energy: -177.358 Dist. restrs. and SS energy: 82.304 (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: 4 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -1635.119192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.119192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.440129 (E_RNA) where: Base-Base interactions energy: -1099.555 where: short stacking energy: -489.431 Base-Backbone interact. energy: -3.061 local terms energy: -615.824393 where: bonds (distance) C4'-P energy: -137.766 bonds (distance) P-C4' energy: -120.934 flat angles C4'-P-C4' energy: -127.038 flat angles P-C4'-P energy: -81.819 tors. eta vs tors. theta energy: -148.266 Dist. restrs. and SS energy: 83.321 (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: 8 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -1532.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.667973 (E_RNA) where: Base-Base interactions energy: -1090.110 where: short stacking energy: -472.929 Base-Backbone interact. energy: -2.287 local terms energy: -548.270788 where: bonds (distance) C4'-P energy: -106.360 bonds (distance) P-C4' energy: -126.271 flat angles C4'-P-C4' energy: -120.434 flat angles P-C4'-P energy: -66.530 tors. eta vs tors. theta energy: -128.676 Dist. restrs. and SS energy: 108.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -1406.329873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.329873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.651725 (E_RNA) where: Base-Base interactions energy: -982.387 where: short stacking energy: -441.358 Base-Backbone interact. energy: 1.846 local terms energy: -520.110864 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -127.158 flat angles C4'-P-C4' energy: -118.044 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -108.887 Dist. restrs. and SS energy: 94.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1086.571308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.571308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.991106 (E_RNA) where: Base-Base interactions energy: -716.737 where: short stacking energy: -292.781 Base-Backbone interact. energy: -1.799 local terms energy: -488.455764 where: bonds (distance) C4'-P energy: -118.569 bonds (distance) P-C4' energy: -118.708 flat angles C4'-P-C4' energy: -120.369 flat angles P-C4'-P energy: -67.462 tors. eta vs tors. theta energy: -63.348 Dist. restrs. and SS energy: 120.420 (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: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2194.665918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.665918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.143885 (E_RNA) where: Base-Base interactions energy: -1528.944 where: short stacking energy: -680.990 Base-Backbone interact. energy: 1.844 local terms energy: -738.043642 where: bonds (distance) C4'-P energy: -131.382 bonds (distance) P-C4' energy: -149.867 flat angles C4'-P-C4' energy: -154.858 flat angles P-C4'-P energy: -116.182 tors. eta vs tors. theta energy: -185.754 Dist. restrs. and SS energy: 70.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -2143.840547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.840547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.765534 (E_RNA) where: Base-Base interactions energy: -1514.392 where: short stacking energy: -671.646 Base-Backbone interact. energy: -2.810 local terms energy: -711.563392 where: bonds (distance) C4'-P energy: -128.704 bonds (distance) P-C4' energy: -131.184 flat angles C4'-P-C4' energy: -153.239 flat angles P-C4'-P energy: -97.458 tors. eta vs tors. theta energy: -200.977 Dist. restrs. and SS energy: 84.925 (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: 6 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -2002.335701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.458303 (E_RNA) where: Base-Base interactions energy: -1426.339 where: short stacking energy: -641.350 Base-Backbone interact. energy: -1.930 local terms energy: -652.189010 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -124.877 flat angles C4'-P-C4' energy: -150.759 flat angles P-C4'-P energy: -90.857 tors. eta vs tors. theta energy: -169.712 Dist. restrs. and SS energy: 78.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -1898.080228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.080228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.725067 (E_RNA) where: Base-Base interactions energy: -1360.650 where: short stacking energy: -592.727 Base-Backbone interact. energy: -2.270 local terms energy: -620.805202 where: bonds (distance) C4'-P energy: -116.498 bonds (distance) P-C4' energy: -128.888 flat angles C4'-P-C4' energy: -140.958 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -164.902 Dist. restrs. and SS energy: 85.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -1623.844345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.844345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.516435 (E_RNA) where: Base-Base interactions energy: -1090.025 where: short stacking energy: -523.605 Base-Backbone interact. energy: 1.489 local terms energy: -630.981099 where: bonds (distance) C4'-P energy: -134.759 bonds (distance) P-C4' energy: -135.741 flat angles C4'-P-C4' energy: -128.672 flat angles P-C4'-P energy: -79.550 tors. eta vs tors. theta energy: -152.260 Dist. restrs. and SS energy: 95.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -1514.420629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.420629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.489033 (E_RNA) where: Base-Base interactions energy: -1053.449 where: short stacking energy: -481.209 Base-Backbone interact. energy: -1.471 local terms energy: -568.569101 where: bonds (distance) C4'-P energy: -113.753 bonds (distance) P-C4' energy: -125.868 flat angles C4'-P-C4' energy: -129.686 flat angles P-C4'-P energy: -82.502 tors. eta vs tors. theta energy: -116.760 Dist. restrs. and SS energy: 109.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -1403.808167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.808167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.758207 (E_RNA) where: Base-Base interactions energy: -948.573 where: short stacking energy: -451.863 Base-Backbone interact. energy: 2.415 local terms energy: -562.600487 where: bonds (distance) C4'-P energy: -116.164 bonds (distance) P-C4' energy: -128.054 flat angles C4'-P-C4' energy: -116.996 flat angles P-C4'-P energy: -78.332 tors. eta vs tors. theta energy: -123.056 Dist. restrs. and SS energy: 104.950 (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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1064.541114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.541114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1174.078704 (E_RNA) where: Base-Base interactions energy: -745.414 where: short stacking energy: -329.961 Base-Backbone interact. energy: -3.979 local terms energy: -424.685126 where: bonds (distance) C4'-P energy: -93.420 bonds (distance) P-C4' energy: -119.135 flat angles C4'-P-C4' energy: -105.717 flat angles P-C4'-P energy: -62.113 tors. eta vs tors. theta energy: -44.300 Dist. restrs. and SS energy: 109.538 (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: 321 Temperature: 0.900000 Total energy: -2192.526077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.526077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.218451 (E_RNA) where: Base-Base interactions energy: -1527.430 where: short stacking energy: -684.164 Base-Backbone interact. energy: -0.178 local terms energy: -737.610226 where: bonds (distance) C4'-P energy: -135.715 bonds (distance) P-C4' energy: -133.752 flat angles C4'-P-C4' energy: -168.426 flat angles P-C4'-P energy: -104.506 tors. eta vs tors. theta energy: -195.212 Dist. restrs. and SS energy: 72.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -2119.229633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.229633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.255572 (E_RNA) where: Base-Base interactions energy: -1499.073 where: short stacking energy: -660.571 Base-Backbone interact. energy: 2.849 local terms energy: -711.032048 where: bonds (distance) C4'-P energy: -137.172 bonds (distance) P-C4' energy: -136.355 flat angles C4'-P-C4' energy: -150.597 flat angles P-C4'-P energy: -90.816 tors. eta vs tors. theta energy: -196.091 Dist. restrs. and SS energy: 88.026 (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: 6 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -2023.417056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.417056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.358660 (E_RNA) where: Base-Base interactions energy: -1435.566 where: short stacking energy: -657.232 Base-Backbone interact. energy: -2.428 local terms energy: -659.364264 where: bonds (distance) C4'-P energy: -113.597 bonds (distance) P-C4' energy: -135.213 flat angles C4'-P-C4' energy: -146.375 flat angles P-C4'-P energy: -95.643 tors. eta vs tors. theta energy: -168.536 Dist. restrs. and SS energy: 73.942 (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: 5 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -1882.765871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.765871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.244704 (E_RNA) where: Base-Base interactions energy: -1313.548 where: short stacking energy: -591.940 Base-Backbone interact. energy: -1.280 local terms energy: -645.416572 where: bonds (distance) C4'-P energy: -127.021 bonds (distance) P-C4' energy: -103.371 flat angles C4'-P-C4' energy: -140.360 flat angles P-C4'-P energy: -97.026 tors. eta vs tors. theta energy: -177.639 Dist. restrs. and SS energy: 77.479 (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: 4 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -1623.319060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.319060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.256110 (E_RNA) where: Base-Base interactions energy: -1106.786 where: short stacking energy: -511.489 Base-Backbone interact. energy: -2.037 local terms energy: -613.432813 where: bonds (distance) C4'-P energy: -127.170 bonds (distance) P-C4' energy: -120.757 flat angles C4'-P-C4' energy: -122.662 flat angles P-C4'-P energy: -84.433 tors. eta vs tors. theta energy: -158.411 Dist. restrs. and SS energy: 98.937 (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: 8 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -1531.651516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.651516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.411596 (E_RNA) where: Base-Base interactions energy: -1108.191 where: short stacking energy: -498.747 Base-Backbone interact. energy: -0.925 local terms energy: -525.296194 where: bonds (distance) C4'-P energy: -98.955 bonds (distance) P-C4' energy: -105.534 flat angles C4'-P-C4' energy: -118.741 flat angles P-C4'-P energy: -73.968 tors. eta vs tors. theta energy: -128.098 Dist. restrs. and SS energy: 102.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -1531.193471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.193471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.316854 (E_RNA) where: Base-Base interactions energy: -1066.459 where: short stacking energy: -506.851 Base-Backbone interact. energy: 1.907 local terms energy: -558.764408 where: bonds (distance) C4'-P energy: -111.823 bonds (distance) P-C4' energy: -124.896 flat angles C4'-P-C4' energy: -117.659 flat angles P-C4'-P energy: -70.638 tors. eta vs tors. theta energy: -133.748 Dist. restrs. and SS energy: 92.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1089.958685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.958685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.578313 (E_RNA) where: Base-Base interactions energy: -788.837 where: short stacking energy: -337.641 Base-Backbone interact. energy: 7.029 local terms energy: -418.770212 where: bonds (distance) C4'-P energy: -112.790 bonds (distance) P-C4' energy: -101.097 flat angles C4'-P-C4' energy: -97.308 flat angles P-C4'-P energy: -45.829 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 110.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2209.841391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.841391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.994702 (E_RNA) where: Base-Base interactions energy: -1538.142 where: short stacking energy: -710.242 Base-Backbone interact. energy: -0.680 local terms energy: -751.173077 where: bonds (distance) C4'-P energy: -131.908 bonds (distance) P-C4' energy: -140.460 flat angles C4'-P-C4' energy: -169.333 flat angles P-C4'-P energy: -108.667 tors. eta vs tors. theta energy: -200.805 Dist. restrs. and SS energy: 80.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -2104.461297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.461297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.038152 (E_RNA) where: Base-Base interactions energy: -1473.754 where: short stacking energy: -678.051 Base-Backbone interact. energy: -2.323 local terms energy: -713.960970 where: bonds (distance) C4'-P energy: -135.613 bonds (distance) P-C4' energy: -130.999 flat angles C4'-P-C4' energy: -148.604 flat angles P-C4'-P energy: -105.827 tors. eta vs tors. theta energy: -192.918 Dist. restrs. and SS energy: 85.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -1995.107967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.107967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.905724 (E_RNA) where: Base-Base interactions energy: -1389.759 where: short stacking energy: -598.352 Base-Backbone interact. energy: -2.606 local terms energy: -677.540685 where: bonds (distance) C4'-P energy: -135.592 bonds (distance) P-C4' energy: -121.263 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -115.795 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: 74.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -1892.383120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.383120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.688763 (E_RNA) where: Base-Base interactions energy: -1346.388 where: short stacking energy: -592.530 Base-Backbone interact. energy: -3.579 local terms energy: -622.722220 where: bonds (distance) C4'-P energy: -113.503 bonds (distance) P-C4' energy: -117.639 flat angles C4'-P-C4' energy: -147.280 flat angles P-C4'-P energy: -79.489 tors. eta vs tors. theta energy: -164.811 Dist. restrs. and SS energy: 80.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -1631.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.586183 (E_RNA) where: Base-Base interactions energy: -1101.345 where: short stacking energy: -529.549 Base-Backbone interact. energy: -2.505 local terms energy: -623.736597 where: bonds (distance) C4'-P energy: -131.179 bonds (distance) P-C4' energy: -122.476 flat angles C4'-P-C4' energy: -126.127 flat angles P-C4'-P energy: -88.325 tors. eta vs tors. theta energy: -155.631 Dist. restrs. and SS energy: 95.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -1559.085285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.085285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.996988 (E_RNA) where: Base-Base interactions energy: -1103.494 where: short stacking energy: -486.011 Base-Backbone interact. energy: -3.303 local terms energy: -556.199794 where: bonds (distance) C4'-P energy: -111.131 bonds (distance) P-C4' energy: -116.151 flat angles C4'-P-C4' energy: -121.200 flat angles P-C4'-P energy: -82.221 tors. eta vs tors. theta energy: -125.496 Dist. restrs. and SS energy: 103.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -1511.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.708589 (E_RNA) where: Base-Base interactions energy: -1068.983 where: short stacking energy: -503.346 Base-Backbone interact. energy: 0.543 local terms energy: -538.268631 where: bonds (distance) C4'-P energy: -108.977 bonds (distance) P-C4' energy: -90.197 flat angles C4'-P-C4' energy: -136.423 flat angles P-C4'-P energy: -70.383 tors. eta vs tors. theta energy: -132.289 Dist. restrs. and SS energy: 95.555 (S_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: 322 Temperature: 1.350000 Total energy: -1108.096708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.096708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.650965 (E_RNA) where: Base-Base interactions energy: -796.649 where: short stacking energy: -355.698 Base-Backbone interact. energy: -1.787 local terms energy: -439.214217 where: bonds (distance) C4'-P energy: -91.571 bonds (distance) P-C4' energy: -121.828 flat angles C4'-P-C4' energy: -95.026 flat angles P-C4'-P energy: -55.622 tors. eta vs tors. theta energy: -75.167 Dist. restrs. and SS energy: 129.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2217.280492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.280492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.429713 (E_RNA) where: Base-Base interactions energy: -1548.168 where: short stacking energy: -685.166 Base-Backbone interact. energy: -2.234 local terms energy: -747.028545 where: bonds (distance) C4'-P energy: -134.178 bonds (distance) P-C4' energy: -140.665 flat angles C4'-P-C4' energy: -163.518 flat angles P-C4'-P energy: -114.865 tors. eta vs tors. theta energy: -193.802 Dist. restrs. and SS energy: 80.149 (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: 1 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -2067.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.066755 (E_RNA) where: Base-Base interactions energy: -1487.040 where: short stacking energy: -665.477 Base-Backbone interact. energy: 0.197 local terms energy: -667.224264 where: bonds (distance) C4'-P energy: -113.999 bonds (distance) P-C4' energy: -132.788 flat angles C4'-P-C4' energy: -142.125 flat angles P-C4'-P energy: -90.227 tors. eta vs tors. theta energy: -188.085 Dist. restrs. and SS energy: 86.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -1968.967918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.967918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.749289 (E_RNA) where: Base-Base interactions energy: -1365.061 where: short stacking energy: -612.276 Base-Backbone interact. energy: 0.711 local terms energy: -680.399488 where: bonds (distance) C4'-P energy: -135.042 bonds (distance) P-C4' energy: -145.342 flat angles C4'-P-C4' energy: -149.923 flat angles P-C4'-P energy: -87.371 tors. eta vs tors. theta energy: -162.721 Dist. restrs. and SS energy: 75.781 (S_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: 323 Temperature: 1.092857 Total energy: -1904.562797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.562797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.574953 (E_RNA) where: Base-Base interactions energy: -1334.717 where: short stacking energy: -584.156 Base-Backbone interact. energy: 0.241 local terms energy: -658.099449 where: bonds (distance) C4'-P energy: -136.407 bonds (distance) P-C4' energy: -112.403 flat angles C4'-P-C4' energy: -145.056 flat angles P-C4'-P energy: -90.331 tors. eta vs tors. theta energy: -173.903 Dist. restrs. and SS energy: 88.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -1569.631033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.631033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.868551 (E_RNA) where: Base-Base interactions energy: -1071.859 where: short stacking energy: -503.549 Base-Backbone interact. energy: -0.877 local terms energy: -585.132369 where: bonds (distance) C4'-P energy: -122.377 bonds (distance) P-C4' energy: -130.876 flat angles C4'-P-C4' energy: -123.467 flat angles P-C4'-P energy: -62.582 tors. eta vs tors. theta energy: -145.830 Dist. restrs. and SS energy: 88.238 (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: 8 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -1567.521987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.521987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.058492 (E_RNA) where: Base-Base interactions energy: -1099.059 where: short stacking energy: -484.607 Base-Backbone interact. energy: -3.576 local terms energy: -557.423591 where: bonds (distance) C4'-P energy: -109.918 bonds (distance) P-C4' energy: -130.260 flat angles C4'-P-C4' energy: -130.821 flat angles P-C4'-P energy: -61.095 tors. eta vs tors. theta energy: -125.329 Dist. restrs. and SS energy: 92.537 (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: 2 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -1408.721793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1408.721793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.209653 (E_RNA) where: Base-Base interactions energy: -966.729 where: short stacking energy: -452.987 Base-Backbone interact. energy: -0.054 local terms energy: -535.426680 where: bonds (distance) C4'-P energy: -119.136 bonds (distance) P-C4' energy: -119.008 flat angles C4'-P-C4' energy: -114.006 flat angles P-C4'-P energy: -53.883 tors. eta vs tors. theta energy: -129.394 Dist. restrs. and SS energy: 93.488 (S_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: 323 Temperature: 1.350000 Total energy: -1155.840098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.840098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.008641 (E_RNA) where: Base-Base interactions energy: -823.555 where: short stacking energy: -366.970 Base-Backbone interact. energy: -2.137 local terms energy: -446.316473 where: bonds (distance) C4'-P energy: -94.021 bonds (distance) P-C4' energy: -109.810 flat angles C4'-P-C4' energy: -105.824 flat angles P-C4'-P energy: -63.978 tors. eta vs tors. theta energy: -72.684 Dist. restrs. and SS energy: 116.169 (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: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2221.711937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.711937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.743906 (E_RNA) where: Base-Base interactions energy: -1566.011 where: short stacking energy: -713.899 Base-Backbone interact. energy: 2.306 local terms energy: -730.038351 where: bonds (distance) C4'-P energy: -144.760 bonds (distance) P-C4' energy: -138.112 flat angles C4'-P-C4' energy: -157.100 flat angles P-C4'-P energy: -86.480 tors. eta vs tors. theta energy: -203.587 Dist. restrs. and SS energy: 72.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -2089.424766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.424766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.167610 (E_RNA) where: Base-Base interactions energy: -1467.657 where: short stacking energy: -638.235 Base-Backbone interact. energy: -2.145 local terms energy: -702.365720 where: bonds (distance) C4'-P energy: -136.307 bonds (distance) P-C4' energy: -146.720 flat angles C4'-P-C4' energy: -132.127 flat angles P-C4'-P energy: -97.877 tors. eta vs tors. theta energy: -189.335 Dist. restrs. and SS energy: 82.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -1989.477023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.477023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.487050 (E_RNA) where: Base-Base interactions energy: -1396.986 where: short stacking energy: -618.965 Base-Backbone interact. energy: 0.425 local terms energy: -676.925113 where: bonds (distance) C4'-P energy: -129.796 bonds (distance) P-C4' energy: -144.335 flat angles C4'-P-C4' energy: -140.552 flat angles P-C4'-P energy: -84.625 tors. eta vs tors. theta energy: -177.617 Dist. restrs. and SS energy: 84.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -1848.911494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.911494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.648348 (E_RNA) where: Base-Base interactions energy: -1301.498 where: short stacking energy: -574.986 Base-Backbone interact. energy: -1.355 local terms energy: -628.796009 where: bonds (distance) C4'-P energy: -118.767 bonds (distance) P-C4' energy: -132.855 flat angles C4'-P-C4' energy: -132.333 flat angles P-C4'-P energy: -77.425 tors. eta vs tors. theta energy: -167.416 Dist. restrs. and SS energy: 82.737 (S_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: 324 Temperature: 1.157143 Total energy: -1615.241384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.925932 (E_RNA) where: Base-Base interactions energy: -1108.316 where: short stacking energy: -532.486 Base-Backbone interact. energy: -1.919 local terms energy: -601.691073 where: bonds (distance) C4'-P energy: -110.265 bonds (distance) P-C4' energy: -134.589 flat angles C4'-P-C4' energy: -126.603 flat angles P-C4'-P energy: -73.180 tors. eta vs tors. theta energy: -157.054 Dist. restrs. and SS energy: 96.685 (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: 8 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -1588.606877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.606877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.040521 (E_RNA) where: Base-Base interactions energy: -1107.208 where: short stacking energy: -473.219 Base-Backbone interact. energy: -3.651 local terms energy: -575.182141 where: bonds (distance) C4'-P energy: -100.598 bonds (distance) P-C4' energy: -123.335 flat angles C4'-P-C4' energy: -135.278 flat angles P-C4'-P energy: -69.320 tors. eta vs tors. theta energy: -146.652 Dist. restrs. and SS energy: 97.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -1428.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.148660 (E_RNA) where: Base-Base interactions energy: -939.920 where: short stacking energy: -405.292 Base-Backbone interact. energy: 0.340 local terms energy: -573.569081 where: bonds (distance) C4'-P energy: -122.707 bonds (distance) P-C4' energy: -123.718 flat angles C4'-P-C4' energy: -128.362 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -124.347 Dist. restrs. and SS energy: 84.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1190.428597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.428597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.078842 (E_RNA) where: Base-Base interactions energy: -853.949 where: short stacking energy: -406.711 Base-Backbone interact. energy: 4.946 local terms energy: -463.075405 where: bonds (distance) C4'-P energy: -87.561 bonds (distance) P-C4' energy: -110.139 flat angles C4'-P-C4' energy: -108.297 flat angles P-C4'-P energy: -73.857 tors. eta vs tors. theta energy: -83.221 Dist. restrs. and SS energy: 121.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2179.790582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.790582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.332152 (E_RNA) where: Base-Base interactions energy: -1533.868 where: short stacking energy: -676.538 Base-Backbone interact. energy: 1.220 local terms energy: -719.684563 where: bonds (distance) C4'-P energy: -138.141 bonds (distance) P-C4' energy: -142.408 flat angles C4'-P-C4' energy: -150.881 flat angles P-C4'-P energy: -95.908 tors. eta vs tors. theta energy: -192.346 Dist. restrs. and SS energy: 72.542 (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: 1 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -2086.805848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.805848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.425576 (E_RNA) where: Base-Base interactions energy: -1480.750 where: short stacking energy: -667.943 Base-Backbone interact. energy: -1.373 local terms energy: -692.303301 where: bonds (distance) C4'-P energy: -131.010 bonds (distance) P-C4' energy: -131.973 flat angles C4'-P-C4' energy: -146.409 flat angles P-C4'-P energy: -91.670 tors. eta vs tors. theta energy: -191.242 Dist. restrs. and SS energy: 87.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -1986.554889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.554889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.241881 (E_RNA) where: Base-Base interactions energy: -1390.207 where: short stacking energy: -610.525 Base-Backbone interact. energy: -2.282 local terms energy: -680.752279 where: bonds (distance) C4'-P energy: -128.939 bonds (distance) P-C4' energy: -143.284 flat angles C4'-P-C4' energy: -144.363 flat angles P-C4'-P energy: -93.346 tors. eta vs tors. theta energy: -170.820 Dist. restrs. and SS energy: 86.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -1862.805067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.805067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.119022 (E_RNA) where: Base-Base interactions energy: -1296.919 where: short stacking energy: -590.964 Base-Backbone interact. energy: -1.844 local terms energy: -657.356636 where: bonds (distance) C4'-P energy: -130.133 bonds (distance) P-C4' energy: -133.132 flat angles C4'-P-C4' energy: -144.148 flat angles P-C4'-P energy: -84.492 tors. eta vs tors. theta energy: -165.452 Dist. restrs. and SS energy: 93.314 (S_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: 325 Temperature: 1.157143 Total energy: -1620.502949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.502949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.937737 (E_RNA) where: Base-Base interactions energy: -1154.386 where: short stacking energy: -526.993 Base-Backbone interact. energy: -2.493 local terms energy: -546.058395 where: bonds (distance) C4'-P energy: -104.104 bonds (distance) P-C4' energy: -96.565 flat angles C4'-P-C4' energy: -120.818 flat angles P-C4'-P energy: -81.731 tors. eta vs tors. theta energy: -142.841 Dist. restrs. and SS energy: 82.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -1558.351552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.351552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.630603 (E_RNA) where: Base-Base interactions energy: -1110.074 where: short stacking energy: -495.846 Base-Backbone interact. energy: -4.371 local terms energy: -534.185498 where: bonds (distance) C4'-P energy: -113.337 bonds (distance) P-C4' energy: -106.657 flat angles C4'-P-C4' energy: -100.694 flat angles P-C4'-P energy: -72.588 tors. eta vs tors. theta energy: -140.909 Dist. restrs. and SS energy: 90.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -1441.432962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.432962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.945993 (E_RNA) where: Base-Base interactions energy: -999.660 where: short stacking energy: -469.672 Base-Backbone interact. energy: 2.322 local terms energy: -535.607810 where: bonds (distance) C4'-P energy: -103.455 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -118.915 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -123.069 Dist. restrs. and SS energy: 91.513 (S_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: 325 Temperature: 1.350000 Total energy: -1107.493798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.493798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.769928 (E_RNA) where: Base-Base interactions energy: -774.023 where: short stacking energy: -357.085 Base-Backbone interact. energy: 2.400 local terms energy: -473.146461 where: bonds (distance) C4'-P energy: -105.811 bonds (distance) P-C4' energy: -119.237 flat angles C4'-P-C4' energy: -110.868 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 137.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2231.016761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.016761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.754047 (E_RNA) where: Base-Base interactions energy: -1554.411 where: short stacking energy: -716.265 Base-Backbone interact. energy: 1.075 local terms energy: -753.417505 where: bonds (distance) C4'-P energy: -143.652 bonds (distance) P-C4' energy: -155.274 flat angles C4'-P-C4' energy: -153.822 flat angles P-C4'-P energy: -101.835 tors. eta vs tors. theta energy: -198.834 Dist. restrs. and SS energy: 75.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -2109.063749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.063749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.200854 (E_RNA) where: Base-Base interactions energy: -1498.552 where: short stacking energy: -634.978 Base-Backbone interact. energy: -3.875 local terms energy: -693.774429 where: bonds (distance) C4'-P energy: -130.920 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -137.938 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -189.986 Dist. restrs. and SS energy: 87.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -1970.423910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.423910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.877948 (E_RNA) where: Base-Base interactions energy: -1388.655 where: short stacking energy: -625.263 Base-Backbone interact. energy: -1.938 local terms energy: -661.284935 where: bonds (distance) C4'-P energy: -143.490 bonds (distance) P-C4' energy: -126.627 flat angles C4'-P-C4' energy: -146.550 flat angles P-C4'-P energy: -70.539 tors. eta vs tors. theta energy: -174.079 Dist. restrs. and SS energy: 81.454 (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: 5 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -1853.717450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.717450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.722340 (E_RNA) where: Base-Base interactions energy: -1326.082 where: short stacking energy: -605.456 Base-Backbone interact. energy: -0.155 local terms energy: -621.485580 where: bonds (distance) C4'-P energy: -109.819 bonds (distance) P-C4' energy: -111.287 flat angles C4'-P-C4' energy: -149.486 flat angles P-C4'-P energy: -84.138 tors. eta vs tors. theta energy: -166.756 Dist. restrs. and SS energy: 94.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -1621.171770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.171770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.672787 (E_RNA) where: Base-Base interactions energy: -1129.664 where: short stacking energy: -507.685 Base-Backbone interact. energy: 0.179 local terms energy: -582.187870 where: bonds (distance) C4'-P energy: -101.240 bonds (distance) P-C4' energy: -126.231 flat angles C4'-P-C4' energy: -121.814 flat angles P-C4'-P energy: -83.334 tors. eta vs tors. theta energy: -149.570 Dist. restrs. and SS energy: 90.501 (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: 8 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -1578.337966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.337966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.690667 (E_RNA) where: Base-Base interactions energy: -1123.339 where: short stacking energy: -497.598 Base-Backbone interact. energy: -3.495 local terms energy: -556.856829 where: bonds (distance) C4'-P energy: -95.272 bonds (distance) P-C4' energy: -125.254 flat angles C4'-P-C4' energy: -135.059 flat angles P-C4'-P energy: -67.431 tors. eta vs tors. theta energy: -133.840 Dist. restrs. and SS energy: 105.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -1433.387152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.387152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.049596 (E_RNA) where: Base-Base interactions energy: -982.100 where: short stacking energy: -472.891 Base-Backbone interact. energy: 1.188 local terms energy: -543.137968 where: bonds (distance) C4'-P energy: -106.659 bonds (distance) P-C4' energy: -131.447 flat angles C4'-P-C4' energy: -113.764 flat angles P-C4'-P energy: -68.571 tors. eta vs tors. theta energy: -122.697 Dist. restrs. and SS energy: 90.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1155.861440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1155.861440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.870192 (E_RNA) where: Base-Base interactions energy: -831.349 where: short stacking energy: -355.953 Base-Backbone interact. energy: 5.302 local terms energy: -444.823039 where: bonds (distance) C4'-P energy: -88.018 bonds (distance) P-C4' energy: -103.098 flat angles C4'-P-C4' energy: -123.577 flat angles P-C4'-P energy: -49.532 tors. eta vs tors. theta energy: -80.597 Dist. restrs. and SS energy: 115.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2234.416372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.416372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.640800 (E_RNA) where: Base-Base interactions energy: -1554.114 where: short stacking energy: -695.912 Base-Backbone interact. energy: -0.668 local terms energy: -750.859580 where: bonds (distance) C4'-P energy: -123.065 bonds (distance) P-C4' energy: -138.693 flat angles C4'-P-C4' energy: -171.370 flat angles P-C4'-P energy: -113.498 tors. eta vs tors. theta energy: -204.234 Dist. restrs. and SS energy: 71.224 (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: 1 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -2103.984304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.984304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.267659 (E_RNA) where: Base-Base interactions energy: -1479.659 where: short stacking energy: -662.438 Base-Backbone interact. energy: -0.843 local terms energy: -702.765455 where: bonds (distance) C4'-P energy: -130.600 bonds (distance) P-C4' energy: -135.613 flat angles C4'-P-C4' energy: -134.363 flat angles P-C4'-P energy: -95.728 tors. eta vs tors. theta energy: -206.461 Dist. restrs. and SS energy: 79.283 (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: 327 Temperature: 1.028571 Total energy: -1953.635408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.635408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.731115 (E_RNA) where: Base-Base interactions energy: -1384.276 where: short stacking energy: -611.122 Base-Backbone interact. energy: -1.429 local terms energy: -652.025553 where: bonds (distance) C4'-P energy: -119.424 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -136.600 flat angles P-C4'-P energy: -91.777 tors. eta vs tors. theta energy: -165.001 Dist. restrs. and SS energy: 84.096 (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: 5 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -1843.003843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.003843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.027544 (E_RNA) where: Base-Base interactions energy: -1304.881 where: short stacking energy: -559.705 Base-Backbone interact. energy: -2.555 local terms energy: -615.591801 where: bonds (distance) C4'-P energy: -112.349 bonds (distance) P-C4' energy: -132.332 flat angles C4'-P-C4' energy: -135.936 flat angles P-C4'-P energy: -88.718 tors. eta vs tors. theta energy: -146.257 Dist. restrs. and SS energy: 80.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -1658.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.675013 (E_RNA) where: Base-Base interactions energy: -1145.684 where: short stacking energy: -554.550 Base-Backbone interact. energy: -1.796 local terms energy: -616.195418 where: bonds (distance) C4'-P energy: -113.506 bonds (distance) P-C4' energy: -119.623 flat angles C4'-P-C4' energy: -140.774 flat angles P-C4'-P energy: -89.733 tors. eta vs tors. theta energy: -152.559 Dist. restrs. and SS energy: 105.408 (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: 8 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -1538.747653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.747653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.120374 (E_RNA) where: Base-Base interactions energy: -1092.234 where: short stacking energy: -488.580 Base-Backbone interact. energy: 3.918 local terms energy: -542.804413 where: bonds (distance) C4'-P energy: -111.255 bonds (distance) P-C4' energy: -101.429 flat angles C4'-P-C4' energy: -128.302 flat angles P-C4'-P energy: -71.414 tors. eta vs tors. theta energy: -130.405 Dist. restrs. and SS energy: 92.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -1373.277834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.277834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1465.923351 (E_RNA) where: Base-Base interactions energy: -927.881 where: short stacking energy: -421.049 Base-Backbone interact. energy: -1.992 local terms energy: -536.049999 where: bonds (distance) C4'-P energy: -115.805 bonds (distance) P-C4' energy: -113.490 flat angles C4'-P-C4' energy: -120.330 flat angles P-C4'-P energy: -64.357 tors. eta vs tors. theta energy: -122.068 Dist. restrs. and SS energy: 92.646 (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: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1149.584665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.584665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.047265 (E_RNA) where: Base-Base interactions energy: -798.754 where: short stacking energy: -312.119 Base-Backbone interact. energy: 0.251 local terms energy: -469.543756 where: bonds (distance) C4'-P energy: -114.691 bonds (distance) P-C4' energy: -113.550 flat angles C4'-P-C4' energy: -107.466 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -81.453 Dist. restrs. and SS energy: 118.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2228.331426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.331426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.755649 (E_RNA) where: Base-Base interactions energy: -1577.191 where: short stacking energy: -701.120 Base-Backbone interact. energy: 0.226 local terms energy: -727.790728 where: bonds (distance) C4'-P energy: -134.996 bonds (distance) P-C4' energy: -150.810 flat angles C4'-P-C4' energy: -148.382 flat angles P-C4'-P energy: -91.733 tors. eta vs tors. theta energy: -201.870 Dist. restrs. and SS energy: 76.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -2105.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.676190 (E_RNA) where: Base-Base interactions energy: -1496.047 where: short stacking energy: -660.677 Base-Backbone interact. energy: -2.113 local terms energy: -681.516325 where: bonds (distance) C4'-P energy: -130.782 bonds (distance) P-C4' energy: -131.211 flat angles C4'-P-C4' energy: -149.068 flat angles P-C4'-P energy: -79.103 tors. eta vs tors. theta energy: -191.351 Dist. restrs. and SS energy: 74.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -1984.251113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.251113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.404078 (E_RNA) where: Base-Base interactions energy: -1438.845 where: short stacking energy: -626.366 Base-Backbone interact. energy: -0.183 local terms energy: -634.376502 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -117.429 flat angles C4'-P-C4' energy: -143.458 flat angles P-C4'-P energy: -82.243 tors. eta vs tors. theta energy: -172.573 Dist. restrs. and SS energy: 89.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -1831.576007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.576007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.658801 (E_RNA) where: Base-Base interactions energy: -1313.938 where: short stacking energy: -627.334 Base-Backbone interact. energy: -0.151 local terms energy: -601.569511 where: bonds (distance) C4'-P energy: -114.973 bonds (distance) P-C4' energy: -111.263 flat angles C4'-P-C4' energy: -123.064 flat angles P-C4'-P energy: -79.152 tors. eta vs tors. theta energy: -173.118 Dist. restrs. and SS energy: 84.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -1617.684613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.684613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.187793 (E_RNA) where: Base-Base interactions energy: -1102.637 where: short stacking energy: -536.565 Base-Backbone interact. energy: -4.381 local terms energy: -615.170077 where: bonds (distance) C4'-P energy: -123.280 bonds (distance) P-C4' energy: -136.900 flat angles C4'-P-C4' energy: -123.174 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -146.317 Dist. restrs. and SS energy: 104.503 (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: 8 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -1521.030566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.030566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.509133 (E_RNA) where: Base-Base interactions energy: -1071.297 where: short stacking energy: -506.996 Base-Backbone interact. energy: -0.006 local terms energy: -554.205540 where: bonds (distance) C4'-P energy: -96.115 bonds (distance) P-C4' energy: -125.537 flat angles C4'-P-C4' energy: -122.914 flat angles P-C4'-P energy: -78.981 tors. eta vs tors. theta energy: -130.658 Dist. restrs. and SS energy: 104.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -1387.465191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.465191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.045181 (E_RNA) where: Base-Base interactions energy: -934.566 where: short stacking energy: -400.371 Base-Backbone interact. energy: -0.429 local terms energy: -538.050166 where: bonds (distance) C4'-P energy: -111.128 bonds (distance) P-C4' energy: -114.212 flat angles C4'-P-C4' energy: -124.567 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -110.219 Dist. restrs. and SS energy: 85.580 (S_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: 328 Temperature: 1.350000 Total energy: -1173.369960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.369960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.536814 (E_RNA) where: Base-Base interactions energy: -841.411 where: short stacking energy: -380.678 Base-Backbone interact. energy: -2.248 local terms energy: -447.877165 where: bonds (distance) C4'-P energy: -97.075 bonds (distance) P-C4' energy: -120.932 flat angles C4'-P-C4' energy: -97.273 flat angles P-C4'-P energy: -49.646 tors. eta vs tors. theta energy: -82.952 Dist. restrs. and SS energy: 118.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2222.071448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.071448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.289784 (E_RNA) where: Base-Base interactions energy: -1575.606 where: short stacking energy: -694.764 Base-Backbone interact. energy: 0.417 local terms energy: -723.100042 where: bonds (distance) C4'-P energy: -143.813 bonds (distance) P-C4' energy: -126.560 flat angles C4'-P-C4' energy: -151.990 flat angles P-C4'-P energy: -96.149 tors. eta vs tors. theta energy: -204.589 Dist. restrs. and SS energy: 76.218 (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: 1 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -2126.960157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.960157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.433640 (E_RNA) where: Base-Base interactions energy: -1491.442 where: short stacking energy: -656.427 Base-Backbone interact. energy: -4.605 local terms energy: -707.386374 where: bonds (distance) C4'-P energy: -126.446 bonds (distance) P-C4' energy: -135.732 flat angles C4'-P-C4' energy: -145.781 flat angles P-C4'-P energy: -100.071 tors. eta vs tors. theta energy: -199.357 Dist. restrs. and SS energy: 76.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -1962.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.904394 (E_RNA) where: Base-Base interactions energy: -1388.679 where: short stacking energy: -604.925 Base-Backbone interact. energy: -3.495 local terms energy: -650.730017 where: bonds (distance) C4'-P energy: -119.217 bonds (distance) P-C4' energy: -131.035 flat angles C4'-P-C4' energy: -137.909 flat angles P-C4'-P energy: -83.018 tors. eta vs tors. theta energy: -179.550 Dist. restrs. and SS energy: 80.801 (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: 5 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -1828.343350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.343350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.832095 (E_RNA) where: Base-Base interactions energy: -1258.857 where: short stacking energy: -552.085 Base-Backbone interact. energy: 5.080 local terms energy: -662.055091 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -132.420 flat angles C4'-P-C4' energy: -139.440 flat angles P-C4'-P energy: -97.408 tors. eta vs tors. theta energy: -166.712 Dist. restrs. and SS energy: 87.489 (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: 4 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -1616.899542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.899542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.348660 (E_RNA) where: Base-Base interactions energy: -1122.801 where: short stacking energy: -558.692 Base-Backbone interact. energy: -2.487 local terms energy: -596.060683 where: bonds (distance) C4'-P energy: -106.870 bonds (distance) P-C4' energy: -127.416 flat angles C4'-P-C4' energy: -132.624 flat angles P-C4'-P energy: -82.150 tors. eta vs tors. theta energy: -147.001 Dist. restrs. and SS energy: 104.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -1487.902557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.902557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.335552 (E_RNA) where: Base-Base interactions energy: -1061.263 where: short stacking energy: -489.879 Base-Backbone interact. energy: 9.152 local terms energy: -541.225154 where: bonds (distance) C4'-P energy: -115.424 bonds (distance) P-C4' energy: -103.089 flat angles C4'-P-C4' energy: -128.109 flat angles P-C4'-P energy: -75.362 tors. eta vs tors. theta energy: -119.241 Dist. restrs. and SS energy: 105.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -1373.248698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.248698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.793473 (E_RNA) where: Base-Base interactions energy: -959.444 where: short stacking energy: -395.957 Base-Backbone interact. energy: -1.454 local terms energy: -494.895625 where: bonds (distance) C4'-P energy: -97.670 bonds (distance) P-C4' energy: -107.055 flat angles C4'-P-C4' energy: -122.388 flat angles P-C4'-P energy: -61.668 tors. eta vs tors. theta energy: -106.115 Dist. restrs. and SS energy: 82.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1143.171443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.171443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.363821 (E_RNA) where: Base-Base interactions energy: -794.330 where: short stacking energy: -375.202 Base-Backbone interact. energy: 2.218 local terms energy: -444.251048 where: bonds (distance) C4'-P energy: -92.469 bonds (distance) P-C4' energy: -89.667 flat angles C4'-P-C4' energy: -117.698 flat angles P-C4'-P energy: -60.342 tors. eta vs tors. theta energy: -84.074 Dist. restrs. and SS energy: 93.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2209.713484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.713484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.293569 (E_RNA) where: Base-Base interactions energy: -1542.364 where: short stacking energy: -686.140 Base-Backbone interact. energy: -3.179 local terms energy: -738.750029 where: bonds (distance) C4'-P energy: -142.561 bonds (distance) P-C4' energy: -135.760 flat angles C4'-P-C4' energy: -152.682 flat angles P-C4'-P energy: -101.068 tors. eta vs tors. theta energy: -206.680 Dist. restrs. and SS energy: 74.580 (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: 1 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -2111.404538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.404538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.561708 (E_RNA) where: Base-Base interactions energy: -1467.307 where: short stacking energy: -676.495 Base-Backbone interact. energy: -1.914 local terms energy: -719.340644 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -141.084 flat angles C4'-P-C4' energy: -158.115 flat angles P-C4'-P energy: -104.506 tors. eta vs tors. theta energy: -192.818 Dist. restrs. and SS energy: 77.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -1995.128720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.128720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.200117 (E_RNA) where: Base-Base interactions energy: -1435.932 where: short stacking energy: -640.139 Base-Backbone interact. energy: -2.380 local terms energy: -633.887676 where: bonds (distance) C4'-P energy: -109.359 bonds (distance) P-C4' energy: -136.690 flat angles C4'-P-C4' energy: -136.085 flat angles P-C4'-P energy: -75.471 tors. eta vs tors. theta energy: -176.283 Dist. restrs. and SS energy: 77.071 (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: 330 Temperature: 1.092857 Total energy: -1776.144373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.144373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.081181 (E_RNA) where: Base-Base interactions energy: -1264.911 where: short stacking energy: -536.230 Base-Backbone interact. energy: 3.965 local terms energy: -611.135073 where: bonds (distance) C4'-P energy: -124.299 bonds (distance) P-C4' energy: -121.614 flat angles C4'-P-C4' energy: -125.554 flat angles P-C4'-P energy: -85.441 tors. eta vs tors. theta energy: -154.227 Dist. restrs. and SS energy: 95.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -1622.529172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.529172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.559095 (E_RNA) where: Base-Base interactions energy: -1119.096 where: short stacking energy: -561.878 Base-Backbone interact. energy: -2.191 local terms energy: -581.271727 where: bonds (distance) C4'-P energy: -113.140 bonds (distance) P-C4' energy: -108.319 flat angles C4'-P-C4' energy: -130.860 flat angles P-C4'-P energy: -68.093 tors. eta vs tors. theta energy: -160.859 Dist. restrs. and SS energy: 80.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -1507.729645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.729645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.220848 (E_RNA) where: Base-Base interactions energy: -1076.758 where: short stacking energy: -512.450 Base-Backbone interact. energy: -1.479 local terms energy: -530.983535 where: bonds (distance) C4'-P energy: -124.043 bonds (distance) P-C4' energy: -109.340 flat angles C4'-P-C4' energy: -108.865 flat angles P-C4'-P energy: -67.012 tors. eta vs tors. theta energy: -121.724 Dist. restrs. and SS energy: 101.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -1370.485065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1370.485065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.143092 (E_RNA) where: Base-Base interactions energy: -956.961 where: short stacking energy: -414.370 Base-Backbone interact. energy: -1.897 local terms energy: -508.285270 where: bonds (distance) C4'-P energy: -97.212 bonds (distance) P-C4' energy: -128.932 flat angles C4'-P-C4' energy: -126.537 flat angles P-C4'-P energy: -48.512 tors. eta vs tors. theta energy: -107.092 Dist. restrs. and SS energy: 96.658 (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: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1193.531444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.531444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.721517 (E_RNA) where: Base-Base interactions energy: -876.874 where: short stacking energy: -402.371 Base-Backbone interact. energy: 0.188 local terms energy: -442.034614 where: bonds (distance) C4'-P energy: -94.040 bonds (distance) P-C4' energy: -95.919 flat angles C4'-P-C4' energy: -99.526 flat angles P-C4'-P energy: -72.589 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 125.190 (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: 331 Temperature: 0.900000 Total energy: -2185.054595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.054595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.624940 (E_RNA) where: Base-Base interactions energy: -1515.467 where: short stacking energy: -692.734 Base-Backbone interact. energy: 3.830 local terms energy: -748.987562 where: bonds (distance) C4'-P energy: -130.596 bonds (distance) P-C4' energy: -142.553 flat angles C4'-P-C4' energy: -167.127 flat angles P-C4'-P energy: -102.967 tors. eta vs tors. theta energy: -205.745 Dist. restrs. and SS energy: 75.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -2088.038203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.038203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.322408 (E_RNA) where: Base-Base interactions energy: -1482.878 where: short stacking energy: -680.903 Base-Backbone interact. energy: -2.542 local terms energy: -687.902555 where: bonds (distance) C4'-P energy: -134.405 bonds (distance) P-C4' energy: -118.883 flat angles C4'-P-C4' energy: -141.371 flat angles P-C4'-P energy: -94.112 tors. eta vs tors. theta energy: -199.131 Dist. restrs. and SS energy: 85.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -1956.198222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.198222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.129227 (E_RNA) where: Base-Base interactions energy: -1407.151 where: short stacking energy: -638.449 Base-Backbone interact. energy: 2.464 local terms energy: -626.441586 where: bonds (distance) C4'-P energy: -115.939 bonds (distance) P-C4' energy: -122.731 flat angles C4'-P-C4' energy: -120.986 flat angles P-C4'-P energy: -81.860 tors. eta vs tors. theta energy: -184.926 Dist. restrs. and SS energy: 74.931 (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: 5 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -1790.256815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.256815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.169982 (E_RNA) where: Base-Base interactions energy: -1264.821 where: short stacking energy: -579.150 Base-Backbone interact. energy: 6.251 local terms energy: -627.599275 where: bonds (distance) C4'-P energy: -136.658 bonds (distance) P-C4' energy: -125.852 flat angles C4'-P-C4' energy: -137.823 flat angles P-C4'-P energy: -68.462 tors. eta vs tors. theta energy: -158.805 Dist. restrs. and SS energy: 95.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -1725.010470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.010470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.744979 (E_RNA) where: Base-Base interactions energy: -1184.804 where: short stacking energy: -573.927 Base-Backbone interact. energy: 0.338 local terms energy: -614.278527 where: bonds (distance) C4'-P energy: -129.377 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -141.669 flat angles P-C4'-P energy: -68.348 tors. eta vs tors. theta energy: -152.310 Dist. restrs. and SS energy: 73.735 (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: 8 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -1551.759439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.759439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.006423 (E_RNA) where: Base-Base interactions energy: -1091.634 where: short stacking energy: -492.143 Base-Backbone interact. energy: -2.596 local terms energy: -562.775494 where: bonds (distance) C4'-P energy: -124.322 bonds (distance) P-C4' energy: -130.119 flat angles C4'-P-C4' energy: -121.064 flat angles P-C4'-P energy: -50.589 tors. eta vs tors. theta energy: -136.681 Dist. restrs. and SS energy: 105.247 (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: 331 Temperature: 1.285714 Total energy: -1391.920305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.920305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.736133 (E_RNA) where: Base-Base interactions energy: -932.665 where: short stacking energy: -433.563 Base-Backbone interact. energy: -0.337 local terms energy: -555.733982 where: bonds (distance) C4'-P energy: -125.820 bonds (distance) P-C4' energy: -101.360 flat angles C4'-P-C4' energy: -141.351 flat angles P-C4'-P energy: -69.226 tors. eta vs tors. theta energy: -117.977 Dist. restrs. and SS energy: 96.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1165.078826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.078826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.657303 (E_RNA) where: Base-Base interactions energy: -818.277 where: short stacking energy: -355.216 Base-Backbone interact. energy: 0.121 local terms energy: -470.500964 where: bonds (distance) C4'-P energy: -98.369 bonds (distance) P-C4' energy: -116.818 flat angles C4'-P-C4' energy: -116.366 flat angles P-C4'-P energy: -55.518 tors. eta vs tors. theta energy: -83.431 Dist. restrs. and SS energy: 123.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2192.943532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.943532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.652935 (E_RNA) where: Base-Base interactions energy: -1523.618 where: short stacking energy: -691.230 Base-Backbone interact. energy: -1.746 local terms energy: -741.289474 where: bonds (distance) C4'-P energy: -141.949 bonds (distance) P-C4' energy: -136.727 flat angles C4'-P-C4' energy: -162.660 flat angles P-C4'-P energy: -93.477 tors. eta vs tors. theta energy: -206.476 Dist. restrs. and SS energy: 73.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -2078.360701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.360701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.918008 (E_RNA) where: Base-Base interactions energy: -1451.071 where: short stacking energy: -652.639 Base-Backbone interact. energy: -2.617 local terms energy: -706.230194 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -150.308 flat angles C4'-P-C4' energy: -135.569 flat angles P-C4'-P energy: -100.488 tors. eta vs tors. theta energy: -184.632 Dist. restrs. and SS energy: 81.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -1982.454453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.454453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.789051 (E_RNA) where: Base-Base interactions energy: -1389.055 where: short stacking energy: -618.600 Base-Backbone interact. energy: -3.582 local terms energy: -668.152297 where: bonds (distance) C4'-P energy: -129.236 bonds (distance) P-C4' energy: -126.558 flat angles C4'-P-C4' energy: -140.953 flat angles P-C4'-P energy: -86.970 tors. eta vs tors. theta energy: -184.435 Dist. restrs. and SS energy: 78.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -1842.678796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.678796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.645665 (E_RNA) where: Base-Base interactions energy: -1278.332 where: short stacking energy: -587.608 Base-Backbone interact. energy: -3.387 local terms energy: -643.927217 where: bonds (distance) C4'-P energy: -131.981 bonds (distance) P-C4' energy: -114.797 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -85.226 tors. eta vs tors. theta energy: -170.678 Dist. restrs. and SS energy: 82.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -1610.706558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.706558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.940744 (E_RNA) where: Base-Base interactions energy: -1125.545 where: short stacking energy: -520.445 Base-Backbone interact. energy: 1.632 local terms energy: -577.027156 where: bonds (distance) C4'-P energy: -110.575 bonds (distance) P-C4' energy: -121.805 flat angles C4'-P-C4' energy: -134.373 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -140.554 Dist. restrs. and SS energy: 90.234 (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: 4 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -1552.733444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.733444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.874328 (E_RNA) where: Base-Base interactions energy: -1075.858 where: short stacking energy: -493.509 Base-Backbone interact. energy: -2.570 local terms energy: -557.446206 where: bonds (distance) C4'-P energy: -112.694 bonds (distance) P-C4' energy: -107.973 flat angles C4'-P-C4' energy: -131.957 flat angles P-C4'-P energy: -68.198 tors. eta vs tors. theta energy: -136.624 Dist. restrs. and SS energy: 83.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -1403.272332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.272332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.307725 (E_RNA) where: Base-Base interactions energy: -948.891 where: short stacking energy: -431.353 Base-Backbone interact. energy: 2.738 local terms energy: -554.154683 where: bonds (distance) C4'-P energy: -112.553 bonds (distance) P-C4' energy: -123.748 flat angles C4'-P-C4' energy: -126.666 flat angles P-C4'-P energy: -75.080 tors. eta vs tors. theta energy: -116.108 Dist. restrs. and SS energy: 97.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1253.035287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1253.035287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.822030 (E_RNA) where: Base-Base interactions energy: -889.169 where: short stacking energy: -390.964 Base-Backbone interact. energy: 0.828 local terms energy: -489.480400 where: bonds (distance) C4'-P energy: -118.881 bonds (distance) P-C4' energy: -106.687 flat angles C4'-P-C4' energy: -109.830 flat angles P-C4'-P energy: -60.045 tors. eta vs tors. theta energy: -94.037 Dist. restrs. and SS energy: 124.787 (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: 333 Temperature: 0.900000 Total energy: -2185.402722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.402722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.752096 (E_RNA) where: Base-Base interactions energy: -1521.138 where: short stacking energy: -692.536 Base-Backbone interact. energy: -0.943 local terms energy: -740.670686 where: bonds (distance) C4'-P energy: -151.759 bonds (distance) P-C4' energy: -140.309 flat angles C4'-P-C4' energy: -151.097 flat angles P-C4'-P energy: -101.158 tors. eta vs tors. theta energy: -196.347 Dist. restrs. and SS energy: 77.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -2103.105825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.105825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.448830 (E_RNA) where: Base-Base interactions energy: -1471.450 where: short stacking energy: -680.838 Base-Backbone interact. energy: -2.153 local terms energy: -722.845334 where: bonds (distance) C4'-P energy: -132.312 bonds (distance) P-C4' energy: -132.372 flat angles C4'-P-C4' energy: -153.859 flat angles P-C4'-P energy: -105.448 tors. eta vs tors. theta energy: -198.854 Dist. restrs. and SS energy: 93.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -2001.505703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.505703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.492304 (E_RNA) where: Base-Base interactions energy: -1407.278 where: short stacking energy: -614.461 Base-Backbone interact. energy: -0.620 local terms energy: -659.595131 where: bonds (distance) C4'-P energy: -127.871 bonds (distance) P-C4' energy: -140.152 flat angles C4'-P-C4' energy: -134.407 flat angles P-C4'-P energy: -79.589 tors. eta vs tors. theta energy: -177.576 Dist. restrs. and SS energy: 65.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -1831.503647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.503647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.924829 (E_RNA) where: Base-Base interactions energy: -1291.079 where: short stacking energy: -601.096 Base-Backbone interact. energy: 1.119 local terms energy: -623.965156 where: bonds (distance) C4'-P energy: -120.119 bonds (distance) P-C4' energy: -121.838 flat angles C4'-P-C4' energy: -134.189 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -166.526 Dist. restrs. and SS energy: 82.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -1634.567988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.567988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.901901 (E_RNA) where: Base-Base interactions energy: -1159.597 where: short stacking energy: -499.143 Base-Backbone interact. energy: -1.533 local terms energy: -579.772691 where: bonds (distance) C4'-P energy: -106.120 bonds (distance) P-C4' energy: -131.924 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -84.374 tors. eta vs tors. theta energy: -134.545 Dist. restrs. and SS energy: 106.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -1517.353976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.353976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.576646 (E_RNA) where: Base-Base interactions energy: -1068.252 where: short stacking energy: -511.317 Base-Backbone interact. energy: -2.000 local terms energy: -544.325010 where: bonds (distance) C4'-P energy: -118.297 bonds (distance) P-C4' energy: -104.160 flat angles C4'-P-C4' energy: -116.715 flat angles P-C4'-P energy: -67.546 tors. eta vs tors. theta energy: -137.607 Dist. restrs. and SS energy: 97.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -1404.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.735441 (E_RNA) where: Base-Base interactions energy: -975.216 where: short stacking energy: -459.988 Base-Backbone interact. energy: 0.806 local terms energy: -526.325681 where: bonds (distance) C4'-P energy: -107.751 bonds (distance) P-C4' energy: -103.331 flat angles C4'-P-C4' energy: -144.829 flat angles P-C4'-P energy: -54.739 tors. eta vs tors. theta energy: -115.677 Dist. restrs. and SS energy: 96.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1244.801836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.801836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.762811 (E_RNA) where: Base-Base interactions energy: -887.345 where: short stacking energy: -395.927 Base-Backbone interact. energy: -1.644 local terms energy: -481.773440 where: bonds (distance) C4'-P energy: -106.514 bonds (distance) P-C4' energy: -103.210 flat angles C4'-P-C4' energy: -109.313 flat angles P-C4'-P energy: -57.449 tors. eta vs tors. theta energy: -105.287 Dist. restrs. and SS energy: 125.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2194.816905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.816905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.648927 (E_RNA) where: Base-Base interactions energy: -1523.508 where: short stacking energy: -704.953 Base-Backbone interact. energy: -0.992 local terms energy: -748.148831 where: bonds (distance) C4'-P energy: -150.051 bonds (distance) P-C4' energy: -139.739 flat angles C4'-P-C4' energy: -166.518 flat angles P-C4'-P energy: -86.666 tors. eta vs tors. theta energy: -205.175 Dist. restrs. and SS energy: 77.832 (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: 1 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -2112.645289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.645289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.417718 (E_RNA) where: Base-Base interactions energy: -1492.099 where: short stacking energy: -700.096 Base-Backbone interact. energy: -2.459 local terms energy: -704.859609 where: bonds (distance) C4'-P energy: -136.939 bonds (distance) P-C4' energy: -134.709 flat angles C4'-P-C4' energy: -145.774 flat angles P-C4'-P energy: -87.513 tors. eta vs tors. theta energy: -199.924 Dist. restrs. and SS energy: 86.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -2000.641605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.641605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.281578 (E_RNA) where: Base-Base interactions energy: -1403.342 where: short stacking energy: -635.410 Base-Backbone interact. energy: 0.487 local terms energy: -679.427101 where: bonds (distance) C4'-P energy: -128.590 bonds (distance) P-C4' energy: -136.330 flat angles C4'-P-C4' energy: -140.472 flat angles P-C4'-P energy: -94.232 tors. eta vs tors. theta energy: -179.802 Dist. restrs. and SS energy: 81.640 (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: 5 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -1848.280404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.280404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.412192 (E_RNA) where: Base-Base interactions energy: -1307.603 where: short stacking energy: -585.048 Base-Backbone interact. energy: -3.322 local terms energy: -626.487323 where: bonds (distance) C4'-P energy: -123.126 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -139.591 flat angles P-C4'-P energy: -85.349 tors. eta vs tors. theta energy: -160.692 Dist. restrs. and SS energy: 89.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -1653.986856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.986856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.455334 (E_RNA) where: Base-Base interactions energy: -1159.555 where: short stacking energy: -508.717 Base-Backbone interact. energy: 0.390 local terms energy: -590.289860 where: bonds (distance) C4'-P energy: -112.520 bonds (distance) P-C4' energy: -119.509 flat angles C4'-P-C4' energy: -127.509 flat angles P-C4'-P energy: -87.960 tors. eta vs tors. theta energy: -142.793 Dist. restrs. and SS energy: 95.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -1505.089149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.089149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.886093 (E_RNA) where: Base-Base interactions energy: -1016.596 where: short stacking energy: -459.926 Base-Backbone interact. energy: -0.862 local terms energy: -573.428083 where: bonds (distance) C4'-P energy: -119.546 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -120.231 flat angles P-C4'-P energy: -75.663 tors. eta vs tors. theta energy: -127.240 Dist. restrs. and SS energy: 85.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -1419.799074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.799074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.064444 (E_RNA) where: Base-Base interactions energy: -997.077 where: short stacking energy: -432.698 Base-Backbone interact. energy: 4.543 local terms energy: -525.530636 where: bonds (distance) C4'-P energy: -107.908 bonds (distance) P-C4' energy: -105.852 flat angles C4'-P-C4' energy: -108.797 flat angles P-C4'-P energy: -81.925 tors. eta vs tors. theta energy: -121.048 Dist. restrs. and SS energy: 98.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1214.831671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.831671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.156822 (E_RNA) where: Base-Base interactions energy: -855.722 where: short stacking energy: -361.849 Base-Backbone interact. energy: -2.300 local terms energy: -460.134946 where: bonds (distance) C4'-P energy: -86.802 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -93.742 flat angles P-C4'-P energy: -59.636 tors. eta vs tors. theta energy: -82.184 Dist. restrs. and SS energy: 103.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2237.092896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.092896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.909176 (E_RNA) where: Base-Base interactions energy: -1572.055 where: short stacking energy: -721.764 Base-Backbone interact. energy: -2.580 local terms energy: -741.274110 where: bonds (distance) C4'-P energy: -132.477 bonds (distance) P-C4' energy: -144.666 flat angles C4'-P-C4' energy: -162.232 flat angles P-C4'-P energy: -94.764 tors. eta vs tors. theta energy: -207.135 Dist. restrs. and SS energy: 78.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -2111.596010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.596010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.324601 (E_RNA) where: Base-Base interactions energy: -1451.798 where: short stacking energy: -712.767 Base-Backbone interact. energy: -4.200 local terms energy: -737.326712 where: bonds (distance) C4'-P energy: -126.834 bonds (distance) P-C4' energy: -140.762 flat angles C4'-P-C4' energy: -157.957 flat angles P-C4'-P energy: -94.751 tors. eta vs tors. theta energy: -217.023 Dist. restrs. and SS energy: 81.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -1996.286012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.286012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.956527 (E_RNA) where: Base-Base interactions energy: -1396.058 where: short stacking energy: -645.380 Base-Backbone interact. energy: -0.601 local terms energy: -672.297574 where: bonds (distance) C4'-P energy: -130.520 bonds (distance) P-C4' energy: -130.432 flat angles C4'-P-C4' energy: -149.503 flat angles P-C4'-P energy: -96.065 tors. eta vs tors. theta energy: -165.778 Dist. restrs. and SS energy: 72.671 (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: 5 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -1862.060727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.060727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.829079 (E_RNA) where: Base-Base interactions energy: -1312.721 where: short stacking energy: -599.413 Base-Backbone interact. energy: 3.796 local terms energy: -633.903984 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -132.215 flat angles C4'-P-C4' energy: -137.071 flat angles P-C4'-P energy: -83.836 tors. eta vs tors. theta energy: -164.335 Dist. restrs. and SS energy: 80.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -1599.708293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.708293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.870778 (E_RNA) where: Base-Base interactions energy: -1122.638 where: short stacking energy: -518.053 Base-Backbone interact. energy: 5.935 local terms energy: -578.167990 where: bonds (distance) C4'-P energy: -118.740 bonds (distance) P-C4' energy: -140.005 flat angles C4'-P-C4' energy: -116.726 flat angles P-C4'-P energy: -66.376 tors. eta vs tors. theta energy: -136.320 Dist. restrs. and SS energy: 95.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -1514.053831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.053831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.881896 (E_RNA) where: Base-Base interactions energy: -1049.968 where: short stacking energy: -502.439 Base-Backbone interact. energy: -1.579 local terms energy: -561.335522 where: bonds (distance) C4'-P energy: -107.378 bonds (distance) P-C4' energy: -122.662 flat angles C4'-P-C4' energy: -118.685 flat angles P-C4'-P energy: -79.907 tors. eta vs tors. theta energy: -132.705 Dist. restrs. and SS energy: 98.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -1419.322204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.322204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.125474 (E_RNA) where: Base-Base interactions energy: -1008.530 where: short stacking energy: -477.677 Base-Backbone interact. energy: 1.267 local terms energy: -512.862261 where: bonds (distance) C4'-P energy: -111.531 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -120.265 flat angles P-C4'-P energy: -56.842 tors. eta vs tors. theta energy: -113.235 Dist. restrs. and SS energy: 100.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1188.571009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.571009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.553214 (E_RNA) where: Base-Base interactions energy: -827.363 where: short stacking energy: -378.165 Base-Backbone interact. energy: 1.795 local terms energy: -478.985175 where: bonds (distance) C4'-P energy: -111.484 bonds (distance) P-C4' energy: -108.263 flat angles C4'-P-C4' energy: -107.876 flat angles P-C4'-P energy: -73.957 tors. eta vs tors. theta energy: -77.406 Dist. restrs. and SS energy: 115.982 (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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2213.553418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.553418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.825364 (E_RNA) where: Base-Base interactions energy: -1524.694 where: short stacking energy: -708.982 Base-Backbone interact. energy: 0.275 local terms energy: -765.406202 where: bonds (distance) C4'-P energy: -156.730 bonds (distance) P-C4' energy: -138.698 flat angles C4'-P-C4' energy: -154.202 flat angles P-C4'-P energy: -108.437 tors. eta vs tors. theta energy: -207.339 Dist. restrs. and SS energy: 76.272 (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: 1 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -2087.091386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.091386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.045342 (E_RNA) where: Base-Base interactions energy: -1434.092 where: short stacking energy: -676.839 Base-Backbone interact. energy: -2.961 local terms energy: -730.993032 where: bonds (distance) C4'-P energy: -137.218 bonds (distance) P-C4' energy: -143.777 flat angles C4'-P-C4' energy: -152.689 flat angles P-C4'-P energy: -93.352 tors. eta vs tors. theta energy: -203.957 Dist. restrs. and SS energy: 80.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -1980.128213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.128213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.513041 (E_RNA) where: Base-Base interactions energy: -1379.229 where: short stacking energy: -637.072 Base-Backbone interact. energy: 1.615 local terms energy: -674.898512 where: bonds (distance) C4'-P energy: -126.242 bonds (distance) P-C4' energy: -134.969 flat angles C4'-P-C4' energy: -150.649 flat angles P-C4'-P energy: -96.169 tors. eta vs tors. theta energy: -166.870 Dist. restrs. and SS energy: 72.385 (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: 5 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -1850.961882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.961882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.145649 (E_RNA) where: Base-Base interactions energy: -1327.640 where: short stacking energy: -560.569 Base-Backbone interact. energy: -1.374 local terms energy: -608.131674 where: bonds (distance) C4'-P energy: -101.714 bonds (distance) P-C4' energy: -130.941 flat angles C4'-P-C4' energy: -133.519 flat angles P-C4'-P energy: -82.627 tors. eta vs tors. theta energy: -159.330 Dist. restrs. and SS energy: 86.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -1548.882576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.509238 (E_RNA) where: Base-Base interactions energy: -1070.616 where: short stacking energy: -478.306 Base-Backbone interact. energy: -3.347 local terms energy: -576.546092 where: bonds (distance) C4'-P energy: -110.612 bonds (distance) P-C4' energy: -140.983 flat angles C4'-P-C4' energy: -121.574 flat angles P-C4'-P energy: -87.307 tors. eta vs tors. theta energy: -116.070 Dist. restrs. and SS energy: 101.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -1523.875844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.875844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.654747 (E_RNA) where: Base-Base interactions energy: -1054.097 where: short stacking energy: -455.510 Base-Backbone interact. energy: 0.646 local terms energy: -566.203785 where: bonds (distance) C4'-P energy: -114.122 bonds (distance) P-C4' energy: -118.528 flat angles C4'-P-C4' energy: -128.532 flat angles P-C4'-P energy: -76.125 tors. eta vs tors. theta energy: -128.896 Dist. restrs. and SS energy: 95.779 (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: 2 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -1375.662182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.662182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1479.015618 (E_RNA) where: Base-Base interactions energy: -941.074 where: short stacking energy: -408.916 Base-Backbone interact. energy: 2.892 local terms energy: -540.833179 where: bonds (distance) C4'-P energy: -131.393 bonds (distance) P-C4' energy: -127.826 flat angles C4'-P-C4' energy: -94.965 flat angles P-C4'-P energy: -77.809 tors. eta vs tors. theta energy: -108.839 Dist. restrs. and SS energy: 103.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1226.834206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.834206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.201137 (E_RNA) where: Base-Base interactions energy: -840.851 where: short stacking energy: -384.351 Base-Backbone interact. energy: -0.742 local terms energy: -497.608238 where: bonds (distance) C4'-P energy: -99.422 bonds (distance) P-C4' energy: -115.014 flat angles C4'-P-C4' energy: -106.096 flat angles P-C4'-P energy: -79.140 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 112.367 (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: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2219.319164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.319164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.209563 (E_RNA) where: Base-Base interactions energy: -1536.947 where: short stacking energy: -700.722 Base-Backbone interact. energy: 2.232 local terms energy: -757.493857 where: bonds (distance) C4'-P energy: -139.178 bonds (distance) P-C4' energy: -139.681 flat angles C4'-P-C4' energy: -160.717 flat angles P-C4'-P energy: -115.287 tors. eta vs tors. theta energy: -202.632 Dist. restrs. and SS energy: 72.890 (S_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: 337 Temperature: 0.964286 Total energy: -2096.988990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.988990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.292022 (E_RNA) where: Base-Base interactions energy: -1489.330 where: short stacking energy: -688.860 Base-Backbone interact. energy: 2.524 local terms energy: -693.486149 where: bonds (distance) C4'-P energy: -132.122 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -143.920 flat angles P-C4'-P energy: -87.120 tors. eta vs tors. theta energy: -195.191 Dist. restrs. and SS energy: 83.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -1927.869049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.869049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.468048 (E_RNA) where: Base-Base interactions energy: -1349.970 where: short stacking energy: -625.493 Base-Backbone interact. energy: -3.322 local terms energy: -655.176050 where: bonds (distance) C4'-P energy: -130.886 bonds (distance) P-C4' energy: -108.297 flat angles C4'-P-C4' energy: -134.935 flat angles P-C4'-P energy: -104.847 tors. eta vs tors. theta energy: -176.211 Dist. restrs. and SS energy: 80.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -1811.554434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.554434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.896581 (E_RNA) where: Base-Base interactions energy: -1277.424 where: short stacking energy: -574.462 Base-Backbone interact. energy: -2.398 local terms energy: -629.074672 where: bonds (distance) C4'-P energy: -118.130 bonds (distance) P-C4' energy: -127.080 flat angles C4'-P-C4' energy: -139.219 flat angles P-C4'-P energy: -76.252 tors. eta vs tors. theta energy: -168.393 Dist. restrs. and SS energy: 97.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -1616.926836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.926836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.377698 (E_RNA) where: Base-Base interactions energy: -1150.947 where: short stacking energy: -517.473 Base-Backbone interact. energy: 1.062 local terms energy: -564.492723 where: bonds (distance) C4'-P energy: -116.774 bonds (distance) P-C4' energy: -117.157 flat angles C4'-P-C4' energy: -135.152 flat angles P-C4'-P energy: -69.999 tors. eta vs tors. theta energy: -125.410 Dist. restrs. and SS energy: 97.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -1558.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.653421 (E_RNA) where: Base-Base interactions energy: -1082.075 where: short stacking energy: -456.008 Base-Backbone interact. energy: 0.198 local terms energy: -565.776375 where: bonds (distance) C4'-P energy: -108.487 bonds (distance) P-C4' energy: -125.727 flat angles C4'-P-C4' energy: -137.130 flat angles P-C4'-P energy: -57.151 tors. eta vs tors. theta energy: -137.281 Dist. restrs. and SS energy: 88.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -1368.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.362684 (E_RNA) where: Base-Base interactions energy: -912.797 where: short stacking energy: -399.272 Base-Backbone interact. energy: -1.398 local terms energy: -542.167541 where: bonds (distance) C4'-P energy: -113.550 bonds (distance) P-C4' energy: -133.633 flat angles C4'-P-C4' energy: -134.904 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -86.845 Dist. restrs. and SS energy: 87.572 (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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1219.081645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.081645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.000660 (E_RNA) where: Base-Base interactions energy: -866.306 where: short stacking energy: -413.152 Base-Backbone interact. energy: -2.019 local terms energy: -469.675400 where: bonds (distance) C4'-P energy: -113.611 bonds (distance) P-C4' energy: -106.821 flat angles C4'-P-C4' energy: -108.609 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -91.015 Dist. restrs. and SS energy: 118.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2214.252927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.252927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.004280 (E_RNA) where: Base-Base interactions energy: -1545.059 where: short stacking energy: -698.197 Base-Backbone interact. energy: 1.464 local terms energy: -740.409276 where: bonds (distance) C4'-P energy: -120.644 bonds (distance) P-C4' energy: -139.545 flat angles C4'-P-C4' energy: -171.223 flat angles P-C4'-P energy: -109.506 tors. eta vs tors. theta energy: -199.491 Dist. restrs. and SS energy: 69.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -2101.574509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.574509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.159333 (E_RNA) where: Base-Base interactions energy: -1470.563 where: short stacking energy: -680.301 Base-Backbone interact. energy: -2.535 local terms energy: -719.060844 where: bonds (distance) C4'-P energy: -133.733 bonds (distance) P-C4' energy: -135.271 flat angles C4'-P-C4' energy: -147.950 flat angles P-C4'-P energy: -100.334 tors. eta vs tors. theta energy: -201.773 Dist. restrs. and SS energy: 90.585 (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: 338 Temperature: 1.028571 Total energy: -1918.271601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.271601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.443170 (E_RNA) where: Base-Base interactions energy: -1321.574 where: short stacking energy: -618.733 Base-Backbone interact. energy: -0.910 local terms energy: -681.959086 where: bonds (distance) C4'-P energy: -128.524 bonds (distance) P-C4' energy: -129.543 flat angles C4'-P-C4' energy: -139.771 flat angles P-C4'-P energy: -103.133 tors. eta vs tors. theta energy: -180.987 Dist. restrs. and SS energy: 86.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -1821.343903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.343903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.381107 (E_RNA) where: Base-Base interactions energy: -1239.648 where: short stacking energy: -559.353 Base-Backbone interact. energy: -3.582 local terms energy: -674.151145 where: bonds (distance) C4'-P energy: -137.318 bonds (distance) P-C4' energy: -149.790 flat angles C4'-P-C4' energy: -134.620 flat angles P-C4'-P energy: -90.927 tors. eta vs tors. theta energy: -161.495 Dist. restrs. and SS energy: 96.037 (S_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: 338 Temperature: 1.157143 Total energy: -1589.839168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.839168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.096295 (E_RNA) where: Base-Base interactions energy: -1102.281 where: short stacking energy: -506.538 Base-Backbone interact. energy: -0.355 local terms energy: -577.459671 where: bonds (distance) C4'-P energy: -119.339 bonds (distance) P-C4' energy: -119.786 flat angles C4'-P-C4' energy: -133.737 flat angles P-C4'-P energy: -61.587 tors. eta vs tors. theta energy: -143.010 Dist. restrs. and SS energy: 90.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -1516.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.845796 (E_RNA) where: Base-Base interactions energy: -1059.932 where: short stacking energy: -459.930 Base-Backbone interact. energy: -1.115 local terms energy: -551.799073 where: bonds (distance) C4'-P energy: -110.150 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -112.071 flat angles P-C4'-P energy: -74.514 tors. eta vs tors. theta energy: -120.240 Dist. restrs. and SS energy: 96.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -1291.041979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1291.041979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.905427 (E_RNA) where: Base-Base interactions energy: -903.352 where: short stacking energy: -406.411 Base-Backbone interact. energy: 1.632 local terms energy: -493.185453 where: bonds (distance) C4'-P energy: -101.840 bonds (distance) P-C4' energy: -122.998 flat angles C4'-P-C4' energy: -97.891 flat angles P-C4'-P energy: -75.081 tors. eta vs tors. theta energy: -95.375 Dist. restrs. and SS energy: 103.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1276.821227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.821227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.507951 (E_RNA) where: Base-Base interactions energy: -891.361 where: short stacking energy: -398.206 Base-Backbone interact. energy: 3.723 local terms energy: -493.870072 where: bonds (distance) C4'-P energy: -87.769 bonds (distance) P-C4' energy: -124.443 flat angles C4'-P-C4' energy: -116.699 flat angles P-C4'-P energy: -70.655 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 104.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2226.266506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.858352 (E_RNA) where: Base-Base interactions energy: -1558.577 where: short stacking energy: -687.458 Base-Backbone interact. energy: -0.522 local terms energy: -745.759473 where: bonds (distance) C4'-P energy: -145.242 bonds (distance) P-C4' energy: -133.317 flat angles C4'-P-C4' energy: -159.261 flat angles P-C4'-P energy: -95.387 tors. eta vs tors. theta energy: -212.552 Dist. restrs. and SS energy: 78.592 (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: 1 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -2099.295399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.295399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.395266 (E_RNA) where: Base-Base interactions energy: -1458.976 where: short stacking energy: -643.583 Base-Backbone interact. energy: -1.287 local terms energy: -725.131679 where: bonds (distance) C4'-P energy: -122.974 bonds (distance) P-C4' energy: -139.563 flat angles C4'-P-C4' energy: -151.350 flat angles P-C4'-P energy: -116.150 tors. eta vs tors. theta energy: -195.095 Dist. restrs. and SS energy: 86.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -1957.357433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.357433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.154828 (E_RNA) where: Base-Base interactions energy: -1360.425 where: short stacking energy: -645.128 Base-Backbone interact. energy: -2.182 local terms energy: -670.547503 where: bonds (distance) C4'-P energy: -115.444 bonds (distance) P-C4' energy: -133.873 flat angles C4'-P-C4' energy: -146.769 flat angles P-C4'-P energy: -95.462 tors. eta vs tors. theta energy: -178.999 Dist. restrs. and SS energy: 75.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -1838.201823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.201823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.844359 (E_RNA) where: Base-Base interactions energy: -1272.065 where: short stacking energy: -561.780 Base-Backbone interact. energy: -3.240 local terms energy: -653.539269 where: bonds (distance) C4'-P energy: -140.700 bonds (distance) P-C4' energy: -133.500 flat angles C4'-P-C4' energy: -145.041 flat angles P-C4'-P energy: -80.076 tors. eta vs tors. theta energy: -154.223 Dist. restrs. and SS energy: 90.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -1632.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.375267 (E_RNA) where: Base-Base interactions energy: -1100.157 where: short stacking energy: -518.509 Base-Backbone interact. energy: -1.115 local terms energy: -618.104045 where: bonds (distance) C4'-P energy: -119.249 bonds (distance) P-C4' energy: -126.808 flat angles C4'-P-C4' energy: -127.696 flat angles P-C4'-P energy: -95.821 tors. eta vs tors. theta energy: -148.529 Dist. restrs. and SS energy: 86.795 (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: 8 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -1561.206781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.206781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.397385 (E_RNA) where: Base-Base interactions energy: -1096.770 where: short stacking energy: -500.312 Base-Backbone interact. energy: -1.191 local terms energy: -573.435616 where: bonds (distance) C4'-P energy: -102.385 bonds (distance) P-C4' energy: -143.390 flat angles C4'-P-C4' energy: -137.071 flat angles P-C4'-P energy: -72.430 tors. eta vs tors. theta energy: -118.160 Dist. restrs. and SS energy: 110.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -1254.203194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.203194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.941848 (E_RNA) where: Base-Base interactions energy: -895.518 where: short stacking energy: -414.806 Base-Backbone interact. energy: -2.714 local terms energy: -457.709748 where: bonds (distance) C4'-P energy: -110.668 bonds (distance) P-C4' energy: -85.056 flat angles C4'-P-C4' energy: -107.436 flat angles P-C4'-P energy: -55.322 tors. eta vs tors. theta energy: -99.228 Dist. restrs. and SS energy: 101.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1218.016981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.016981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.397334 (E_RNA) where: Base-Base interactions energy: -871.591 where: short stacking energy: -404.678 Base-Backbone interact. energy: 0.758 local terms energy: -461.564610 where: bonds (distance) C4'-P energy: -91.957 bonds (distance) P-C4' energy: -113.825 flat angles C4'-P-C4' energy: -108.797 flat angles P-C4'-P energy: -57.960 tors. eta vs tors. theta energy: -89.025 Dist. restrs. and SS energy: 114.380 (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: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2207.243228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.243228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.714569 (E_RNA) where: Base-Base interactions energy: -1553.084 where: short stacking energy: -704.289 Base-Backbone interact. energy: -1.512 local terms energy: -728.118620 where: bonds (distance) C4'-P energy: -141.490 bonds (distance) P-C4' energy: -127.919 flat angles C4'-P-C4' energy: -153.384 flat angles P-C4'-P energy: -101.013 tors. eta vs tors. theta energy: -204.312 Dist. restrs. and SS energy: 75.471 (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: 1 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -2164.725942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.725942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.131219 (E_RNA) where: Base-Base interactions energy: -1507.807 where: short stacking energy: -713.084 Base-Backbone interact. energy: -3.548 local terms energy: -730.776187 where: bonds (distance) C4'-P energy: -127.439 bonds (distance) P-C4' energy: -132.100 flat angles C4'-P-C4' energy: -155.310 flat angles P-C4'-P energy: -103.304 tors. eta vs tors. theta energy: -212.623 Dist. restrs. and SS energy: 77.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -1968.528751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.528751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.028927 (E_RNA) where: Base-Base interactions energy: -1353.337 where: short stacking energy: -643.314 Base-Backbone interact. energy: -3.128 local terms energy: -699.563902 where: bonds (distance) C4'-P energy: -138.898 bonds (distance) P-C4' energy: -124.210 flat angles C4'-P-C4' energy: -159.294 flat angles P-C4'-P energy: -81.738 tors. eta vs tors. theta energy: -195.424 Dist. restrs. and SS energy: 87.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -1842.377139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.377139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.193326 (E_RNA) where: Base-Base interactions energy: -1296.892 where: short stacking energy: -584.558 Base-Backbone interact. energy: -2.605 local terms energy: -619.696056 where: bonds (distance) C4'-P energy: -138.221 bonds (distance) P-C4' energy: -111.583 flat angles C4'-P-C4' energy: -126.498 flat angles P-C4'-P energy: -69.860 tors. eta vs tors. theta energy: -173.534 Dist. restrs. and SS energy: 76.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -1609.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.290425 (E_RNA) where: Base-Base interactions energy: -1090.755 where: short stacking energy: -514.325 Base-Backbone interact. energy: -1.682 local terms energy: -604.854091 where: bonds (distance) C4'-P energy: -123.430 bonds (distance) P-C4' energy: -135.475 flat angles C4'-P-C4' energy: -121.412 flat angles P-C4'-P energy: -78.084 tors. eta vs tors. theta energy: -146.454 Dist. restrs. and SS energy: 87.458 (S_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: 340 Temperature: 1.221429 Total energy: -1567.602288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.602288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.263702 (E_RNA) where: Base-Base interactions energy: -1097.501 where: short stacking energy: -471.017 Base-Backbone interact. energy: 0.136 local terms energy: -561.898656 where: bonds (distance) C4'-P energy: -117.557 bonds (distance) P-C4' energy: -138.632 flat angles C4'-P-C4' energy: -117.544 flat angles P-C4'-P energy: -63.981 tors. eta vs tors. theta energy: -124.186 Dist. restrs. and SS energy: 91.661 (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: 2 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -1305.327276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.327276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1404.488981 (E_RNA) where: Base-Base interactions energy: -908.418 where: short stacking energy: -414.197 Base-Backbone interact. energy: 1.181 local terms energy: -497.251726 where: bonds (distance) C4'-P energy: -105.418 bonds (distance) P-C4' energy: -110.877 flat angles C4'-P-C4' energy: -129.060 flat angles P-C4'-P energy: -53.288 tors. eta vs tors. theta energy: -98.609 Dist. restrs. and SS energy: 99.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1248.272253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.272253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.013965 (E_RNA) where: Base-Base interactions energy: -855.906 where: short stacking energy: -378.696 Base-Backbone interact. energy: -0.781 local terms energy: -496.327513 where: bonds (distance) C4'-P energy: -102.389 bonds (distance) P-C4' energy: -111.323 flat angles C4'-P-C4' energy: -118.351 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -90.995 Dist. restrs. and SS energy: 104.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2211.153419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.153419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.362081 (E_RNA) where: Base-Base interactions energy: -1566.205 where: short stacking energy: -719.098 Base-Backbone interact. energy: -2.902 local terms energy: -715.255632 where: bonds (distance) C4'-P energy: -126.550 bonds (distance) P-C4' energy: -134.075 flat angles C4'-P-C4' energy: -150.216 flat angles P-C4'-P energy: -98.212 tors. eta vs tors. theta energy: -206.202 Dist. restrs. and SS energy: 73.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -2123.116984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.116984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.672041 (E_RNA) where: Base-Base interactions energy: -1489.068 where: short stacking energy: -701.559 Base-Backbone interact. energy: 0.176 local terms energy: -716.780078 where: bonds (distance) C4'-P energy: -131.892 bonds (distance) P-C4' energy: -135.702 flat angles C4'-P-C4' energy: -145.748 flat angles P-C4'-P energy: -104.758 tors. eta vs tors. theta energy: -198.680 Dist. restrs. and SS energy: 82.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -1943.516742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.516742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.611305 (E_RNA) where: Base-Base interactions energy: -1342.647 where: short stacking energy: -640.771 Base-Backbone interact. energy: -4.186 local terms energy: -678.778302 where: bonds (distance) C4'-P energy: -133.698 bonds (distance) P-C4' energy: -120.892 flat angles C4'-P-C4' energy: -149.830 flat angles P-C4'-P energy: -91.973 tors. eta vs tors. theta energy: -182.385 Dist. restrs. and SS energy: 82.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -1833.500862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.500862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.184137 (E_RNA) where: Base-Base interactions energy: -1283.442 where: short stacking energy: -573.599 Base-Backbone interact. energy: -0.777 local terms energy: -633.964792 where: bonds (distance) C4'-P energy: -116.407 bonds (distance) P-C4' energy: -129.305 flat angles C4'-P-C4' energy: -149.460 flat angles P-C4'-P energy: -69.685 tors. eta vs tors. theta energy: -169.107 Dist. restrs. and SS energy: 84.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -1593.241563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.241563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.305065 (E_RNA) where: Base-Base interactions energy: -1075.729 where: short stacking energy: -495.503 Base-Backbone interact. energy: -1.495 local terms energy: -605.080933 where: bonds (distance) C4'-P energy: -109.694 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -129.074 flat angles P-C4'-P energy: -95.237 tors. eta vs tors. theta energy: -145.887 Dist. restrs. and SS energy: 89.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -1524.523668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.523668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.116592 (E_RNA) where: Base-Base interactions energy: -1067.388 where: short stacking energy: -491.376 Base-Backbone interact. energy: -1.365 local terms energy: -558.363915 where: bonds (distance) C4'-P energy: -107.603 bonds (distance) P-C4' energy: -123.004 flat angles C4'-P-C4' energy: -134.228 flat angles P-C4'-P energy: -67.603 tors. eta vs tors. theta energy: -125.926 Dist. restrs. and SS energy: 102.593 (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: 341 Temperature: 1.285714 Total energy: -1310.450636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.450636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.466965 (E_RNA) where: Base-Base interactions energy: -849.885 where: short stacking energy: -405.299 Base-Backbone interact. energy: -2.705 local terms energy: -552.876740 where: bonds (distance) C4'-P energy: -117.145 bonds (distance) P-C4' energy: -120.530 flat angles C4'-P-C4' energy: -119.167 flat angles P-C4'-P energy: -86.436 tors. eta vs tors. theta energy: -109.599 Dist. restrs. and SS energy: 95.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1224.482514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.482514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.269974 (E_RNA) where: Base-Base interactions energy: -836.035 where: short stacking energy: -381.682 Base-Backbone interact. energy: 1.331 local terms energy: -507.566089 where: bonds (distance) C4'-P energy: -116.551 bonds (distance) P-C4' energy: -116.730 flat angles C4'-P-C4' energy: -95.916 flat angles P-C4'-P energy: -87.794 tors. eta vs tors. theta energy: -90.575 Dist. restrs. and SS energy: 117.787 (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: 342 Temperature: 0.900000 Total energy: -2209.604973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.604973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.220452 (E_RNA) where: Base-Base interactions energy: -1536.765 where: short stacking energy: -689.147 Base-Backbone interact. energy: -1.807 local terms energy: -740.648832 where: bonds (distance) C4'-P energy: -135.513 bonds (distance) P-C4' energy: -135.777 flat angles C4'-P-C4' energy: -162.946 flat angles P-C4'-P energy: -108.178 tors. eta vs tors. theta energy: -198.235 Dist. restrs. and SS energy: 69.615 (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: 1 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -2111.713212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.713212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.522991 (E_RNA) where: Base-Base interactions energy: -1474.572 where: short stacking energy: -698.289 Base-Backbone interact. energy: -0.943 local terms energy: -718.008004 where: bonds (distance) C4'-P energy: -127.485 bonds (distance) P-C4' energy: -127.495 flat angles C4'-P-C4' energy: -154.029 flat angles P-C4'-P energy: -109.542 tors. eta vs tors. theta energy: -199.457 Dist. restrs. and SS energy: 81.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -2005.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.898958 (E_RNA) where: Base-Base interactions energy: -1395.581 where: short stacking energy: -651.753 Base-Backbone interact. energy: 1.333 local terms energy: -700.650287 where: bonds (distance) C4'-P energy: -133.644 bonds (distance) P-C4' energy: -132.863 flat angles C4'-P-C4' energy: -148.652 flat angles P-C4'-P energy: -97.794 tors. eta vs tors. theta energy: -187.698 Dist. restrs. and SS energy: 89.576 (S_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: 342 Temperature: 1.092857 Total energy: -1844.246350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.246350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.230409 (E_RNA) where: Base-Base interactions energy: -1309.955 where: short stacking energy: -596.776 Base-Backbone interact. energy: 1.005 local terms energy: -629.280267 where: bonds (distance) C4'-P energy: -108.485 bonds (distance) P-C4' energy: -117.533 flat angles C4'-P-C4' energy: -155.699 flat angles P-C4'-P energy: -73.305 tors. eta vs tors. theta energy: -174.259 Dist. restrs. and SS energy: 93.984 (S_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: 342 Temperature: 1.157143 Total energy: -1629.478249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.478249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.552631 (E_RNA) where: Base-Base interactions energy: -1122.574 where: short stacking energy: -542.697 Base-Backbone interact. energy: -5.161 local terms energy: -599.817362 where: bonds (distance) C4'-P energy: -118.163 bonds (distance) P-C4' energy: -109.902 flat angles C4'-P-C4' energy: -134.866 flat angles P-C4'-P energy: -74.798 tors. eta vs tors. theta energy: -162.089 Dist. restrs. and SS energy: 98.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -1597.386813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.386813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.725962 (E_RNA) where: Base-Base interactions energy: -1134.289 where: short stacking energy: -512.930 Base-Backbone interact. energy: -1.384 local terms energy: -561.053108 where: bonds (distance) C4'-P energy: -120.987 bonds (distance) P-C4' energy: -121.963 flat angles C4'-P-C4' energy: -113.372 flat angles P-C4'-P energy: -69.911 tors. eta vs tors. theta energy: -134.821 Dist. restrs. and SS energy: 99.339 (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: 2 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -1328.697638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.697638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.376803 (E_RNA) where: Base-Base interactions energy: -912.411 where: short stacking energy: -408.769 Base-Backbone interact. energy: -1.397 local terms energy: -510.569127 where: bonds (distance) C4'-P energy: -126.310 bonds (distance) P-C4' energy: -109.220 flat angles C4'-P-C4' energy: -118.542 flat angles P-C4'-P energy: -52.793 tors. eta vs tors. theta energy: -103.705 Dist. restrs. and SS energy: 95.679 (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: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1184.196563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.196563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.354673 (E_RNA) where: Base-Base interactions energy: -824.845 where: short stacking energy: -364.119 Base-Backbone interact. energy: 1.686 local terms energy: -468.195679 where: bonds (distance) C4'-P energy: -116.236 bonds (distance) P-C4' energy: -121.591 flat angles C4'-P-C4' energy: -109.775 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 107.158 (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: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2193.078905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.078905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.216994 (E_RNA) where: Base-Base interactions energy: -1506.914 where: short stacking energy: -677.022 Base-Backbone interact. energy: -0.688 local terms energy: -754.615234 where: bonds (distance) C4'-P energy: -142.909 bonds (distance) P-C4' energy: -146.521 flat angles C4'-P-C4' energy: -156.226 flat angles P-C4'-P energy: -109.315 tors. eta vs tors. theta energy: -199.645 Dist. restrs. and SS energy: 69.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -2130.493126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.493126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.866597 (E_RNA) where: Base-Base interactions energy: -1506.371 where: short stacking energy: -707.664 Base-Backbone interact. energy: -0.818 local terms energy: -705.677811 where: bonds (distance) C4'-P energy: -128.740 bonds (distance) P-C4' energy: -137.570 flat angles C4'-P-C4' energy: -147.199 flat angles P-C4'-P energy: -90.743 tors. eta vs tors. theta energy: -201.426 Dist. restrs. and SS energy: 82.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -1996.381092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.381092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.552898 (E_RNA) where: Base-Base interactions energy: -1392.839 where: short stacking energy: -637.178 Base-Backbone interact. energy: -3.553 local terms energy: -677.160151 where: bonds (distance) C4'-P energy: -125.463 bonds (distance) P-C4' energy: -123.995 flat angles C4'-P-C4' energy: -149.761 flat angles P-C4'-P energy: -92.915 tors. eta vs tors. theta energy: -185.026 Dist. restrs. and SS energy: 77.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -1939.474626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.474626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.981047 (E_RNA) where: Base-Base interactions energy: -1363.317 where: short stacking energy: -612.750 Base-Backbone interact. energy: -3.142 local terms energy: -654.522750 where: bonds (distance) C4'-P energy: -118.405 bonds (distance) P-C4' energy: -124.887 flat angles C4'-P-C4' energy: -139.484 flat angles P-C4'-P energy: -91.776 tors. eta vs tors. theta energy: -179.970 Dist. restrs. and SS energy: 81.506 (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: 4 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -1604.052008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.052008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.724757 (E_RNA) where: Base-Base interactions energy: -1105.675 where: short stacking energy: -504.880 Base-Backbone interact. energy: -2.900 local terms energy: -595.149618 where: bonds (distance) C4'-P energy: -120.314 bonds (distance) P-C4' energy: -129.941 flat angles C4'-P-C4' energy: -115.648 flat angles P-C4'-P energy: -82.656 tors. eta vs tors. theta energy: -146.590 Dist. restrs. and SS energy: 99.673 (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: 343 Temperature: 1.221429 Total energy: -1563.667526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.667526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.651749 (E_RNA) where: Base-Base interactions energy: -1073.195 where: short stacking energy: -454.997 Base-Backbone interact. energy: -4.620 local terms energy: -589.837402 where: bonds (distance) C4'-P energy: -105.156 bonds (distance) P-C4' energy: -135.073 flat angles C4'-P-C4' energy: -122.036 flat angles P-C4'-P energy: -88.178 tors. eta vs tors. theta energy: -139.395 Dist. restrs. and SS energy: 103.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -1368.968526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.968526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1469.500304 (E_RNA) where: Base-Base interactions energy: -931.095 where: short stacking energy: -436.051 Base-Backbone interact. energy: -0.844 local terms energy: -537.561416 where: bonds (distance) C4'-P energy: -108.351 bonds (distance) P-C4' energy: -130.513 flat angles C4'-P-C4' energy: -130.216 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -104.937 Dist. restrs. and SS energy: 100.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1179.764329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.764329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.574516 (E_RNA) where: Base-Base interactions energy: -782.897 where: short stacking energy: -342.368 Base-Backbone interact. energy: -0.643 local terms energy: -511.034226 where: bonds (distance) C4'-P energy: -115.598 bonds (distance) P-C4' energy: -138.925 flat angles C4'-P-C4' energy: -110.397 flat angles P-C4'-P energy: -61.690 tors. eta vs tors. theta energy: -84.424 Dist. restrs. and SS energy: 114.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2221.355302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.430744 (E_RNA) where: Base-Base interactions energy: -1536.075 where: short stacking energy: -693.241 Base-Backbone interact. energy: -3.281 local terms energy: -755.074301 where: bonds (distance) C4'-P energy: -149.098 bonds (distance) P-C4' energy: -135.794 flat angles C4'-P-C4' energy: -160.863 flat angles P-C4'-P energy: -98.471 tors. eta vs tors. theta energy: -210.849 Dist. restrs. and SS energy: 73.075 (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: 1 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -2095.887776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.887776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.265476 (E_RNA) where: Base-Base interactions energy: -1465.099 where: short stacking energy: -681.377 Base-Backbone interact. energy: 1.868 local terms energy: -710.035276 where: bonds (distance) C4'-P energy: -125.075 bonds (distance) P-C4' energy: -128.936 flat angles C4'-P-C4' energy: -156.377 flat angles P-C4'-P energy: -98.175 tors. eta vs tors. theta energy: -201.472 Dist. restrs. and SS energy: 77.378 (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: 6 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -1994.004259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.004259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.158718 (E_RNA) where: Base-Base interactions energy: -1393.416 where: short stacking energy: -610.669 Base-Backbone interact. energy: -3.574 local terms energy: -674.169007 where: bonds (distance) C4'-P energy: -127.272 bonds (distance) P-C4' energy: -133.927 flat angles C4'-P-C4' energy: -134.070 flat angles P-C4'-P energy: -90.030 tors. eta vs tors. theta energy: -188.871 Dist. restrs. and SS energy: 77.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -1910.387018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.387018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.922196 (E_RNA) where: Base-Base interactions energy: -1323.495 where: short stacking energy: -587.498 Base-Backbone interact. energy: 0.568 local terms energy: -664.994593 where: bonds (distance) C4'-P energy: -137.515 bonds (distance) P-C4' energy: -140.892 flat angles C4'-P-C4' energy: -119.950 flat angles P-C4'-P energy: -93.112 tors. eta vs tors. theta energy: -173.526 Dist. restrs. and SS energy: 77.535 (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: 4 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -1695.740255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.740255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.792464 (E_RNA) where: Base-Base interactions energy: -1109.804 where: short stacking energy: -526.032 Base-Backbone interact. energy: -0.598 local terms energy: -661.390790 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -143.932 flat angles C4'-P-C4' energy: -137.266 flat angles P-C4'-P energy: -84.898 tors. eta vs tors. theta energy: -158.073 Dist. restrs. and SS energy: 76.052 (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: 8 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -1548.809678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.809678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.655667 (E_RNA) where: Base-Base interactions energy: -1088.694 where: short stacking energy: -490.724 Base-Backbone interact. energy: -3.007 local terms energy: -555.954802 where: bonds (distance) C4'-P energy: -104.942 bonds (distance) P-C4' energy: -114.527 flat angles C4'-P-C4' energy: -140.672 flat angles P-C4'-P energy: -64.445 tors. eta vs tors. theta energy: -131.369 Dist. restrs. and SS energy: 98.846 (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: 344 Temperature: 1.285714 Total energy: -1361.297876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.420545 (E_RNA) where: Base-Base interactions energy: -916.004 where: short stacking energy: -421.097 Base-Backbone interact. energy: 1.026 local terms energy: -534.442674 where: bonds (distance) C4'-P energy: -108.236 bonds (distance) P-C4' energy: -122.425 flat angles C4'-P-C4' energy: -123.259 flat angles P-C4'-P energy: -82.068 tors. eta vs tors. theta energy: -98.455 Dist. restrs. and SS energy: 88.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1148.251301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.251301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.713207 (E_RNA) where: Base-Base interactions energy: -810.501 where: short stacking energy: -369.826 Base-Backbone interact. energy: 6.004 local terms energy: -455.215807 where: bonds (distance) C4'-P energy: -110.296 bonds (distance) P-C4' energy: -106.776 flat angles C4'-P-C4' energy: -102.262 flat angles P-C4'-P energy: -62.613 tors. eta vs tors. theta energy: -73.269 Dist. restrs. and SS energy: 111.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2236.473529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.473529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.766159 (E_RNA) where: Base-Base interactions energy: -1551.747 where: short stacking energy: -684.030 Base-Backbone interact. energy: -0.400 local terms energy: -754.619527 where: bonds (distance) C4'-P energy: -139.596 bonds (distance) P-C4' energy: -132.697 flat angles C4'-P-C4' energy: -162.091 flat angles P-C4'-P energy: -104.087 tors. eta vs tors. theta energy: -216.149 Dist. restrs. and SS energy: 70.293 (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: 1 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -2089.193121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.193121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.513911 (E_RNA) where: Base-Base interactions energy: -1488.173 where: short stacking energy: -676.354 Base-Backbone interact. energy: -1.371 local terms energy: -685.970335 where: bonds (distance) C4'-P energy: -129.774 bonds (distance) P-C4' energy: -114.777 flat angles C4'-P-C4' energy: -148.756 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -204.724 Dist. restrs. and SS energy: 86.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -1994.334959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.334959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.779696 (E_RNA) where: Base-Base interactions energy: -1394.169 where: short stacking energy: -602.171 Base-Backbone interact. energy: -2.325 local terms energy: -676.286337 where: bonds (distance) C4'-P energy: -137.284 bonds (distance) P-C4' energy: -120.481 flat angles C4'-P-C4' energy: -140.753 flat angles P-C4'-P energy: -83.002 tors. eta vs tors. theta energy: -194.767 Dist. restrs. and SS energy: 78.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -1924.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.538383 (E_RNA) where: Base-Base interactions energy: -1315.397 where: short stacking energy: -584.770 Base-Backbone interact. energy: -2.964 local terms energy: -689.177053 where: bonds (distance) C4'-P energy: -126.418 bonds (distance) P-C4' energy: -145.862 flat angles C4'-P-C4' energy: -148.243 flat angles P-C4'-P energy: -91.632 tors. eta vs tors. theta energy: -177.022 Dist. restrs. and SS energy: 82.589 (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: 4 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -1647.306975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.306975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.345781 (E_RNA) where: Base-Base interactions energy: -1147.770 where: short stacking energy: -536.887 Base-Backbone interact. energy: -1.616 local terms energy: -587.960081 where: bonds (distance) C4'-P energy: -110.593 bonds (distance) P-C4' energy: -131.017 flat angles C4'-P-C4' energy: -123.288 flat angles P-C4'-P energy: -74.128 tors. eta vs tors. theta energy: -148.934 Dist. restrs. and SS energy: 90.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -1517.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.613697 (E_RNA) where: Base-Base interactions energy: -1032.067 where: short stacking energy: -465.815 Base-Backbone interact. energy: 1.637 local terms energy: -587.184133 where: bonds (distance) C4'-P energy: -99.540 bonds (distance) P-C4' energy: -126.262 flat angles C4'-P-C4' energy: -129.910 flat angles P-C4'-P energy: -95.876 tors. eta vs tors. theta energy: -135.595 Dist. restrs. and SS energy: 100.040 (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: 2 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -1384.287065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.287065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.201232 (E_RNA) where: Base-Base interactions energy: -942.443 where: short stacking energy: -435.520 Base-Backbone interact. energy: 5.133 local terms energy: -545.890875 where: bonds (distance) C4'-P energy: -115.984 bonds (distance) P-C4' energy: -119.775 flat angles C4'-P-C4' energy: -127.618 flat angles P-C4'-P energy: -55.693 tors. eta vs tors. theta energy: -126.821 Dist. restrs. and SS energy: 98.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1121.879522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.879522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.897656 (E_RNA) where: Base-Base interactions energy: -803.855 where: short stacking energy: -373.854 Base-Backbone interact. energy: -1.048 local terms energy: -442.994556 where: bonds (distance) C4'-P energy: -101.772 bonds (distance) P-C4' energy: -91.440 flat angles C4'-P-C4' energy: -111.250 flat angles P-C4'-P energy: -56.481 tors. eta vs tors. theta energy: -82.052 Dist. restrs. and SS energy: 126.018 (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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2182.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.142979 (E_RNA) where: Base-Base interactions energy: -1519.848 where: short stacking energy: -670.175 Base-Backbone interact. energy: 0.243 local terms energy: -744.538431 where: bonds (distance) C4'-P energy: -141.925 bonds (distance) P-C4' energy: -139.369 flat angles C4'-P-C4' energy: -158.789 flat angles P-C4'-P energy: -101.670 tors. eta vs tors. theta energy: -202.786 Dist. restrs. and SS energy: 81.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -2049.973099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.973099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.559903 (E_RNA) where: Base-Base interactions energy: -1440.575 where: short stacking energy: -654.082 Base-Backbone interact. energy: -0.819 local terms energy: -688.165809 where: bonds (distance) C4'-P energy: -143.100 bonds (distance) P-C4' energy: -131.378 flat angles C4'-P-C4' energy: -140.388 flat angles P-C4'-P energy: -75.562 tors. eta vs tors. theta energy: -197.737 Dist. restrs. and SS energy: 79.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -1997.866908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.866908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.346613 (E_RNA) where: Base-Base interactions energy: -1386.607 where: short stacking energy: -603.425 Base-Backbone interact. energy: -2.566 local terms energy: -686.173328 where: bonds (distance) C4'-P energy: -134.601 bonds (distance) P-C4' energy: -139.301 flat angles C4'-P-C4' energy: -136.723 flat angles P-C4'-P energy: -96.913 tors. eta vs tors. theta energy: -178.635 Dist. restrs. and SS energy: 77.480 (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: 5 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -1856.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.445792 (E_RNA) where: Base-Base interactions energy: -1284.508 where: short stacking energy: -577.182 Base-Backbone interact. energy: -2.264 local terms energy: -655.673732 where: bonds (distance) C4'-P energy: -126.837 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -131.262 flat angles P-C4'-P energy: -91.352 tors. eta vs tors. theta energy: -168.631 Dist. restrs. and SS energy: 85.451 (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: 4 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -1639.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.066729 (E_RNA) where: Base-Base interactions energy: -1125.987 where: short stacking energy: -503.117 Base-Backbone interact. energy: -2.855 local terms energy: -601.225541 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -126.852 flat angles C4'-P-C4' energy: -120.793 flat angles P-C4'-P energy: -71.750 tors. eta vs tors. theta energy: -150.069 Dist. restrs. and SS energy: 90.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -1513.170208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.170208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.561685 (E_RNA) where: Base-Base interactions energy: -1062.481 where: short stacking energy: -475.189 Base-Backbone interact. energy: -2.022 local terms energy: -539.058261 where: bonds (distance) C4'-P energy: -132.022 bonds (distance) P-C4' energy: -93.650 flat angles C4'-P-C4' energy: -113.979 flat angles P-C4'-P energy: -73.594 tors. eta vs tors. theta energy: -125.814 Dist. restrs. and SS energy: 90.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -1415.176454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.176454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.544746 (E_RNA) where: Base-Base interactions energy: -1014.464 where: short stacking energy: -442.066 Base-Backbone interact. energy: 7.453 local terms energy: -505.534018 where: bonds (distance) C4'-P energy: -117.977 bonds (distance) P-C4' energy: -120.565 flat angles C4'-P-C4' energy: -107.260 flat angles P-C4'-P energy: -56.043 tors. eta vs tors. theta energy: -103.689 Dist. restrs. and SS energy: 97.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1130.563677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.563677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.258398 (E_RNA) where: Base-Base interactions energy: -768.347 where: short stacking energy: -336.501 Base-Backbone interact. energy: 7.087 local terms energy: -489.998082 where: bonds (distance) C4'-P energy: -104.422 bonds (distance) P-C4' energy: -123.280 flat angles C4'-P-C4' energy: -109.975 flat angles P-C4'-P energy: -76.985 tors. eta vs tors. theta energy: -75.336 Dist. restrs. and SS energy: 120.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2198.444679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.444679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.605597 (E_RNA) where: Base-Base interactions energy: -1543.792 where: short stacking energy: -703.153 Base-Backbone interact. energy: 0.353 local terms energy: -725.166468 where: bonds (distance) C4'-P energy: -126.588 bonds (distance) P-C4' energy: -142.662 flat angles C4'-P-C4' energy: -168.762 flat angles P-C4'-P energy: -88.677 tors. eta vs tors. theta energy: -198.478 Dist. restrs. and SS energy: 70.161 (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: 1 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -2080.293333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.293333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.209276 (E_RNA) where: Base-Base interactions energy: -1451.201 where: short stacking energy: -663.117 Base-Backbone interact. energy: -1.651 local terms energy: -702.358028 where: bonds (distance) C4'-P energy: -136.357 bonds (distance) P-C4' energy: -128.146 flat angles C4'-P-C4' energy: -133.913 flat angles P-C4'-P energy: -92.716 tors. eta vs tors. theta energy: -211.225 Dist. restrs. and SS energy: 74.916 (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: 347 Temperature: 1.028571 Total energy: -2052.361061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.361061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.378656 (E_RNA) where: Base-Base interactions energy: -1418.080 where: short stacking energy: -638.201 Base-Backbone interact. energy: -2.725 local terms energy: -711.573917 where: bonds (distance) C4'-P energy: -127.491 bonds (distance) P-C4' energy: -150.723 flat angles C4'-P-C4' energy: -147.413 flat angles P-C4'-P energy: -98.953 tors. eta vs tors. theta energy: -186.995 Dist. restrs. and SS energy: 80.018 (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: 5 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -1836.185082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.185082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.920746 (E_RNA) where: Base-Base interactions energy: -1294.277 where: short stacking energy: -578.692 Base-Backbone interact. energy: -0.161 local terms energy: -630.483568 where: bonds (distance) C4'-P energy: -118.190 bonds (distance) P-C4' energy: -125.717 flat angles C4'-P-C4' energy: -141.471 flat angles P-C4'-P energy: -88.984 tors. eta vs tors. theta energy: -156.121 Dist. restrs. and SS energy: 88.736 (S_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: 347 Temperature: 1.157143 Total energy: -1621.179178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.179178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.855826 (E_RNA) where: Base-Base interactions energy: -1115.732 where: short stacking energy: -506.808 Base-Backbone interact. energy: 0.567 local terms energy: -596.690850 where: bonds (distance) C4'-P energy: -130.882 bonds (distance) P-C4' energy: -108.540 flat angles C4'-P-C4' energy: -134.499 flat angles P-C4'-P energy: -79.434 tors. eta vs tors. theta energy: -143.336 Dist. restrs. and SS energy: 90.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -1605.663782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.663782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.836487 (E_RNA) where: Base-Base interactions energy: -1133.044 where: short stacking energy: -492.748 Base-Backbone interact. energy: -0.351 local terms energy: -571.440916 where: bonds (distance) C4'-P energy: -115.683 bonds (distance) P-C4' energy: -131.328 flat angles C4'-P-C4' energy: -134.253 flat angles P-C4'-P energy: -61.705 tors. eta vs tors. theta energy: -128.472 Dist. restrs. and SS energy: 99.173 (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: 2 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -1475.146360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.146360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.400727 (E_RNA) where: Base-Base interactions energy: -1014.949 where: short stacking energy: -440.103 Base-Backbone interact. energy: 0.560 local terms energy: -544.012432 where: bonds (distance) C4'-P energy: -107.756 bonds (distance) P-C4' energy: -133.685 flat angles C4'-P-C4' energy: -117.770 flat angles P-C4'-P energy: -62.004 tors. eta vs tors. theta energy: -122.797 Dist. restrs. and SS energy: 83.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1159.912448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.912448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.823918 (E_RNA) where: Base-Base interactions energy: -791.973 where: short stacking energy: -376.448 Base-Backbone interact. energy: -4.738 local terms energy: -472.112141 where: bonds (distance) C4'-P energy: -110.227 bonds (distance) P-C4' energy: -92.358 flat angles C4'-P-C4' energy: -117.664 flat angles P-C4'-P energy: -64.389 tors. eta vs tors. theta energy: -87.474 Dist. restrs. and SS energy: 108.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2188.034913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.034913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.354145 (E_RNA) where: Base-Base interactions energy: -1521.836 where: short stacking energy: -706.450 Base-Backbone interact. energy: 0.762 local terms energy: -741.280306 where: bonds (distance) C4'-P energy: -148.507 bonds (distance) P-C4' energy: -137.375 flat angles C4'-P-C4' energy: -163.501 flat angles P-C4'-P energy: -93.101 tors. eta vs tors. theta energy: -198.796 Dist. restrs. and SS energy: 74.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -2085.830917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.830917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.738418 (E_RNA) where: Base-Base interactions energy: -1440.736 where: short stacking energy: -667.658 Base-Backbone interact. energy: 1.137 local terms energy: -718.138913 where: bonds (distance) C4'-P energy: -122.453 bonds (distance) P-C4' energy: -144.237 flat angles C4'-P-C4' energy: -147.452 flat angles P-C4'-P energy: -103.978 tors. eta vs tors. theta energy: -200.020 Dist. restrs. and SS energy: 71.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -1991.669025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.669025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.825728 (E_RNA) where: Base-Base interactions energy: -1386.361 where: short stacking energy: -641.604 Base-Backbone interact. energy: 1.830 local terms energy: -691.294621 where: bonds (distance) C4'-P energy: -130.235 bonds (distance) P-C4' energy: -134.591 flat angles C4'-P-C4' energy: -146.475 flat angles P-C4'-P energy: -86.203 tors. eta vs tors. theta energy: -193.792 Dist. restrs. and SS energy: 84.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -1900.927300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.927300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.614012 (E_RNA) where: Base-Base interactions energy: -1312.522 where: short stacking energy: -611.183 Base-Backbone interact. energy: -2.674 local terms energy: -665.417558 where: bonds (distance) C4'-P energy: -144.602 bonds (distance) P-C4' energy: -134.533 flat angles C4'-P-C4' energy: -133.783 flat angles P-C4'-P energy: -80.606 tors. eta vs tors. theta energy: -171.894 Dist. restrs. and SS energy: 79.687 (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: 8 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -1625.359012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.359012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.968600 (E_RNA) where: Base-Base interactions energy: -1120.535 where: short stacking energy: -491.735 Base-Backbone interact. energy: -0.186 local terms energy: -602.247432 where: bonds (distance) C4'-P energy: -124.818 bonds (distance) P-C4' energy: -119.750 flat angles C4'-P-C4' energy: -126.929 flat angles P-C4'-P energy: -97.183 tors. eta vs tors. theta energy: -133.568 Dist. restrs. and SS energy: 97.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -1538.054578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.054578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.846130 (E_RNA) where: Base-Base interactions energy: -1048.046 where: short stacking energy: -514.135 Base-Backbone interact. energy: -1.909 local terms energy: -582.891552 where: bonds (distance) C4'-P energy: -109.314 bonds (distance) P-C4' energy: -120.171 flat angles C4'-P-C4' energy: -128.609 flat angles P-C4'-P energy: -81.107 tors. eta vs tors. theta energy: -143.690 Dist. restrs. and SS energy: 94.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -1495.289053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.289053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.824531 (E_RNA) where: Base-Base interactions energy: -1040.257 where: short stacking energy: -457.534 Base-Backbone interact. energy: 3.276 local terms energy: -542.843705 where: bonds (distance) C4'-P energy: -122.633 bonds (distance) P-C4' energy: -128.797 flat angles C4'-P-C4' energy: -119.090 flat angles P-C4'-P energy: -64.649 tors. eta vs tors. theta energy: -107.676 Dist. restrs. and SS energy: 84.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1166.559047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.559047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.708322 (E_RNA) where: Base-Base interactions energy: -808.280 where: short stacking energy: -348.738 Base-Backbone interact. energy: -0.623 local terms energy: -455.805854 where: bonds (distance) C4'-P energy: -124.583 bonds (distance) P-C4' energy: -107.354 flat angles C4'-P-C4' energy: -100.869 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -79.430 Dist. restrs. and SS energy: 98.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2219.074468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.074468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.273435 (E_RNA) where: Base-Base interactions energy: -1537.878 where: short stacking energy: -704.618 Base-Backbone interact. energy: -3.878 local terms energy: -752.517246 where: bonds (distance) C4'-P energy: -153.778 bonds (distance) P-C4' energy: -129.189 flat angles C4'-P-C4' energy: -159.827 flat angles P-C4'-P energy: -107.152 tors. eta vs tors. theta energy: -202.572 Dist. restrs. and SS energy: 75.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -2108.463812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.463812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.037877 (E_RNA) where: Base-Base interactions energy: -1453.716 where: short stacking energy: -678.121 Base-Backbone interact. energy: -0.583 local terms energy: -729.739016 where: bonds (distance) C4'-P energy: -124.909 bonds (distance) P-C4' energy: -136.364 flat angles C4'-P-C4' energy: -157.611 flat angles P-C4'-P energy: -102.019 tors. eta vs tors. theta energy: -208.835 Dist. restrs. and SS energy: 75.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -1975.871940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.871940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.946508 (E_RNA) where: Base-Base interactions energy: -1366.099 where: short stacking energy: -627.222 Base-Backbone interact. energy: -2.963 local terms energy: -686.884601 where: bonds (distance) C4'-P energy: -148.118 bonds (distance) P-C4' energy: -121.273 flat angles C4'-P-C4' energy: -137.626 flat angles P-C4'-P energy: -85.545 tors. eta vs tors. theta energy: -194.323 Dist. restrs. and SS energy: 80.075 (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: 5 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -1871.118523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.118523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.372394 (E_RNA) where: Base-Base interactions energy: -1305.874 where: short stacking energy: -605.822 Base-Backbone interact. energy: -0.922 local terms energy: -649.576392 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -131.180 flat angles C4'-P-C4' energy: -133.634 flat angles P-C4'-P energy: -69.990 tors. eta vs tors. theta energy: -175.304 Dist. restrs. and SS energy: 85.254 (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: 8 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -1658.279247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.279247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.119520 (E_RNA) where: Base-Base interactions energy: -1161.740 where: short stacking energy: -541.464 Base-Backbone interact. energy: 0.308 local terms energy: -602.687197 where: bonds (distance) C4'-P energy: -111.053 bonds (distance) P-C4' energy: -127.897 flat angles C4'-P-C4' energy: -138.946 flat angles P-C4'-P energy: -82.874 tors. eta vs tors. theta energy: -141.917 Dist. restrs. and SS energy: 105.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -1551.498480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.498480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.314330 (E_RNA) where: Base-Base interactions energy: -1079.250 where: short stacking energy: -502.985 Base-Backbone interact. energy: 3.027 local terms energy: -559.092136 where: bonds (distance) C4'-P energy: -109.510 bonds (distance) P-C4' energy: -122.459 flat angles C4'-P-C4' energy: -129.497 flat angles P-C4'-P energy: -72.448 tors. eta vs tors. theta energy: -125.178 Dist. restrs. and SS energy: 83.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -1451.014582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.014582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.790644 (E_RNA) where: Base-Base interactions energy: -996.371 where: short stacking energy: -449.311 Base-Backbone interact. energy: 5.061 local terms energy: -548.479988 where: bonds (distance) C4'-P energy: -114.655 bonds (distance) P-C4' energy: -113.501 flat angles C4'-P-C4' energy: -133.427 flat angles P-C4'-P energy: -80.337 tors. eta vs tors. theta energy: -106.561 Dist. restrs. and SS energy: 88.776 (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: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1146.394017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.394017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.189646 (E_RNA) where: Base-Base interactions energy: -759.624 where: short stacking energy: -349.695 Base-Backbone interact. energy: -1.054 local terms energy: -483.511353 where: bonds (distance) C4'-P energy: -110.554 bonds (distance) P-C4' energy: -111.153 flat angles C4'-P-C4' energy: -112.933 flat angles P-C4'-P energy: -71.718 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 97.796 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2234.591389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.591389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.143986 (E_RNA) where: Base-Base interactions energy: -1571.089 where: short stacking energy: -713.090 Base-Backbone interact. energy: -3.523 local terms energy: -739.531080 where: bonds (distance) C4'-P energy: -128.465 bonds (distance) P-C4' energy: -146.289 flat angles C4'-P-C4' energy: -151.044 flat angles P-C4'-P energy: -106.801 tors. eta vs tors. theta energy: -206.932 Dist. restrs. and SS energy: 79.553 (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: 1 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -2079.663870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.663870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.159698 (E_RNA) where: Base-Base interactions energy: -1432.894 where: short stacking energy: -657.934 Base-Backbone interact. energy: -2.954 local terms energy: -725.311389 where: bonds (distance) C4'-P energy: -140.853 bonds (distance) P-C4' energy: -136.176 flat angles C4'-P-C4' energy: -134.441 flat angles P-C4'-P energy: -107.785 tors. eta vs tors. theta energy: -206.056 Dist. restrs. and SS energy: 81.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -1948.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.773412 (E_RNA) where: Base-Base interactions energy: -1376.504 where: short stacking energy: -617.370 Base-Backbone interact. energy: -4.529 local terms energy: -646.740791 where: bonds (distance) C4'-P energy: -118.290 bonds (distance) P-C4' energy: -112.422 flat angles C4'-P-C4' energy: -134.399 flat angles P-C4'-P energy: -88.885 tors. eta vs tors. theta energy: -192.745 Dist. restrs. and SS energy: 79.064 (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: 5 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -1906.577170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.577170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.176684 (E_RNA) where: Base-Base interactions energy: -1308.953 where: short stacking energy: -626.547 Base-Backbone interact. energy: -1.851 local terms energy: -678.372597 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -125.762 flat angles C4'-P-C4' energy: -151.021 flat angles P-C4'-P energy: -93.349 tors. eta vs tors. theta energy: -189.073 Dist. restrs. and SS energy: 82.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -1661.776533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.776533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.242591 (E_RNA) where: Base-Base interactions energy: -1163.412 where: short stacking energy: -542.334 Base-Backbone interact. energy: 2.452 local terms energy: -615.282920 where: bonds (distance) C4'-P energy: -121.326 bonds (distance) P-C4' energy: -133.330 flat angles C4'-P-C4' energy: -127.913 flat angles P-C4'-P energy: -88.875 tors. eta vs tors. theta energy: -143.840 Dist. restrs. and SS energy: 114.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -1525.044685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.044685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.726787 (E_RNA) where: Base-Base interactions energy: -1061.449 where: short stacking energy: -499.392 Base-Backbone interact. energy: 0.982 local terms energy: -568.259919 where: bonds (distance) C4'-P energy: -119.047 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -133.766 flat angles P-C4'-P energy: -65.571 tors. eta vs tors. theta energy: -122.481 Dist. restrs. and SS energy: 103.682 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -1375.421140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.421140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1460.152168 (E_RNA) where: Base-Base interactions energy: -964.834 where: short stacking energy: -443.932 Base-Backbone interact. energy: -0.350 local terms energy: -494.968211 where: bonds (distance) C4'-P energy: -102.064 bonds (distance) P-C4' energy: -111.447 flat angles C4'-P-C4' energy: -114.415 flat angles P-C4'-P energy: -48.964 tors. eta vs tors. theta energy: -118.078 Dist. restrs. and SS energy: 84.731 (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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1126.725474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.725474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.497644 (E_RNA) where: Base-Base interactions energy: -747.918 where: short stacking energy: -361.350 Base-Backbone interact. energy: -1.059 local terms energy: -479.519748 where: bonds (distance) C4'-P energy: -118.221 bonds (distance) P-C4' energy: -113.454 flat angles C4'-P-C4' energy: -109.406 flat angles P-C4'-P energy: -57.366 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: 101.772 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2210.048596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.048596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.053650 (E_RNA) where: Base-Base interactions energy: -1515.467 where: short stacking energy: -670.024 Base-Backbone interact. energy: -2.543 local terms energy: -768.043672 where: bonds (distance) C4'-P energy: -143.212 bonds (distance) P-C4' energy: -146.404 flat angles C4'-P-C4' energy: -167.168 flat angles P-C4'-P energy: -110.174 tors. eta vs tors. theta energy: -201.086 Dist. restrs. and SS energy: 76.005 (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: 1 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -2089.254568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.254568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.669702 (E_RNA) where: Base-Base interactions energy: -1451.580 where: short stacking energy: -652.344 Base-Backbone interact. energy: -4.504 local terms energy: -712.585780 where: bonds (distance) C4'-P energy: -128.955 bonds (distance) P-C4' energy: -135.830 flat angles C4'-P-C4' energy: -146.567 flat angles P-C4'-P energy: -103.233 tors. eta vs tors. theta energy: -198.001 Dist. restrs. and SS energy: 79.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -1939.689451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.689451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.648381 (E_RNA) where: Base-Base interactions energy: -1361.099 where: short stacking energy: -614.453 Base-Backbone interact. energy: -1.977 local terms energy: -659.573056 where: bonds (distance) C4'-P energy: -115.581 bonds (distance) P-C4' energy: -142.400 flat angles C4'-P-C4' energy: -135.150 flat angles P-C4'-P energy: -84.966 tors. eta vs tors. theta energy: -181.476 Dist. restrs. and SS energy: 82.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -1912.834035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.834035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.988019 (E_RNA) where: Base-Base interactions energy: -1316.920 where: short stacking energy: -624.571 Base-Backbone interact. energy: -0.822 local terms energy: -674.245144 where: bonds (distance) C4'-P energy: -122.958 bonds (distance) P-C4' energy: -134.522 flat angles C4'-P-C4' energy: -146.848 flat angles P-C4'-P energy: -84.205 tors. eta vs tors. theta energy: -185.713 Dist. restrs. and SS energy: 79.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -1644.287943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.287943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.466953 (E_RNA) where: Base-Base interactions energy: -1150.856 where: short stacking energy: -505.653 Base-Backbone interact. energy: 0.398 local terms energy: -585.008552 where: bonds (distance) C4'-P energy: -107.618 bonds (distance) P-C4' energy: -133.930 flat angles C4'-P-C4' energy: -128.663 flat angles P-C4'-P energy: -75.410 tors. eta vs tors. theta energy: -139.388 Dist. restrs. and SS energy: 91.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -1513.045096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.045096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.817097 (E_RNA) where: Base-Base interactions energy: -1028.287 where: short stacking energy: -456.141 Base-Backbone interact. energy: -2.886 local terms energy: -578.643875 where: bonds (distance) C4'-P energy: -112.094 bonds (distance) P-C4' energy: -129.334 flat angles C4'-P-C4' energy: -125.489 flat angles P-C4'-P energy: -78.040 tors. eta vs tors. theta energy: -133.687 Dist. restrs. and SS energy: 96.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -1387.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.269397 (E_RNA) where: Base-Base interactions energy: -959.952 where: short stacking energy: -416.308 Base-Backbone interact. energy: 0.401 local terms energy: -516.718253 where: bonds (distance) C4'-P energy: -113.337 bonds (distance) P-C4' energy: -113.916 flat angles C4'-P-C4' energy: -117.426 flat angles P-C4'-P energy: -63.349 tors. eta vs tors. theta energy: -108.691 Dist. restrs. and SS energy: 89.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1105.345886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.345886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.501725 (E_RNA) where: Base-Base interactions energy: -785.289 where: short stacking energy: -355.070 Base-Backbone interact. energy: -0.495 local terms energy: -425.716929 where: bonds (distance) C4'-P energy: -117.158 bonds (distance) P-C4' energy: -109.886 flat angles C4'-P-C4' energy: -89.866 flat angles P-C4'-P energy: -48.178 tors. eta vs tors. theta energy: -60.630 Dist. restrs. and SS energy: 106.156 (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: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2219.985175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.760504 (E_RNA) where: Base-Base interactions energy: -1535.592 where: short stacking energy: -681.421 Base-Backbone interact. energy: -1.988 local terms energy: -757.180130 where: bonds (distance) C4'-P energy: -147.574 bonds (distance) P-C4' energy: -137.394 flat angles C4'-P-C4' energy: -159.973 flat angles P-C4'-P energy: -111.682 tors. eta vs tors. theta energy: -200.557 Dist. restrs. and SS energy: 74.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -2101.747965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.747965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.120346 (E_RNA) where: Base-Base interactions energy: -1467.889 where: short stacking energy: -688.151 Base-Backbone interact. energy: -2.122 local terms energy: -707.109005 where: bonds (distance) C4'-P energy: -129.279 bonds (distance) P-C4' energy: -139.674 flat angles C4'-P-C4' energy: -141.522 flat angles P-C4'-P energy: -98.321 tors. eta vs tors. theta energy: -198.313 Dist. restrs. and SS energy: 75.372 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1967.309333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.309333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.537350 (E_RNA) where: Base-Base interactions energy: -1377.049 where: short stacking energy: -617.994 Base-Backbone interact. energy: 0.682 local terms energy: -671.170618 where: bonds (distance) C4'-P energy: -135.291 bonds (distance) P-C4' energy: -131.956 flat angles C4'-P-C4' energy: -146.831 flat angles P-C4'-P energy: -88.057 tors. eta vs tors. theta energy: -169.036 Dist. restrs. and SS energy: 80.228 (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: 5 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -1854.941425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.941425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.985108 (E_RNA) where: Base-Base interactions energy: -1309.890 where: short stacking energy: -588.713 Base-Backbone interact. energy: -1.472 local terms energy: -621.623676 where: bonds (distance) C4'-P energy: -102.014 bonds (distance) P-C4' energy: -124.461 flat angles C4'-P-C4' energy: -137.464 flat angles P-C4'-P energy: -82.505 tors. eta vs tors. theta energy: -175.180 Dist. restrs. and SS energy: 78.044 (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: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -1722.889025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.889025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.338572 (E_RNA) where: Base-Base interactions energy: -1221.800 where: short stacking energy: -548.008 Base-Backbone interact. energy: 3.985 local terms energy: -601.523470 where: bonds (distance) C4'-P energy: -116.776 bonds (distance) P-C4' energy: -124.689 flat angles C4'-P-C4' energy: -117.604 flat angles P-C4'-P energy: -84.023 tors. eta vs tors. theta energy: -158.432 Dist. restrs. and SS energy: 96.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -1517.073998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.073998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.958232 (E_RNA) where: Base-Base interactions energy: -1038.748 where: short stacking energy: -470.751 Base-Backbone interact. energy: -3.874 local terms energy: -560.336842 where: bonds (distance) C4'-P energy: -120.868 bonds (distance) P-C4' energy: -116.907 flat angles C4'-P-C4' energy: -131.671 flat angles P-C4'-P energy: -74.767 tors. eta vs tors. theta energy: -116.123 Dist. restrs. and SS energy: 85.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -1439.828661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1439.828661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.079706 (E_RNA) where: Base-Base interactions energy: -984.033 where: short stacking energy: -476.284 Base-Backbone interact. energy: -0.785 local terms energy: -544.261385 where: bonds (distance) C4'-P energy: -118.744 bonds (distance) P-C4' energy: -120.774 flat angles C4'-P-C4' energy: -121.817 flat angles P-C4'-P energy: -62.894 tors. eta vs tors. theta energy: -120.032 Dist. restrs. and SS energy: 89.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1181.682048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1181.682048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.214285 (E_RNA) where: Base-Base interactions energy: -819.394 where: short stacking energy: -358.392 Base-Backbone interact. energy: 0.368 local terms energy: -462.188708 where: bonds (distance) C4'-P energy: -104.770 bonds (distance) P-C4' energy: -110.569 flat angles C4'-P-C4' energy: -110.508 flat angles P-C4'-P energy: -53.210 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: 99.532 (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: 353 Temperature: 0.900000 Total energy: -2231.017667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.017667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.392506 (E_RNA) where: Base-Base interactions energy: -1541.713 where: short stacking energy: -699.004 Base-Backbone interact. energy: -2.064 local terms energy: -757.615026 where: bonds (distance) C4'-P energy: -129.857 bonds (distance) P-C4' energy: -159.932 flat angles C4'-P-C4' energy: -155.075 flat angles P-C4'-P energy: -108.042 tors. eta vs tors. theta energy: -204.709 Dist. restrs. and SS energy: 70.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -2110.758639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.758639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.224852 (E_RNA) where: Base-Base interactions energy: -1485.978 where: short stacking energy: -683.299 Base-Backbone interact. energy: 1.017 local terms energy: -705.263258 where: bonds (distance) C4'-P energy: -118.932 bonds (distance) P-C4' energy: -141.895 flat angles C4'-P-C4' energy: -159.874 flat angles P-C4'-P energy: -83.781 tors. eta vs tors. theta energy: -200.781 Dist. restrs. and SS energy: 79.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -1949.865682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.865682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.437271 (E_RNA) where: Base-Base interactions energy: -1384.986 where: short stacking energy: -632.138 Base-Backbone interact. energy: -1.501 local terms energy: -642.950563 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -123.556 flat angles C4'-P-C4' energy: -145.123 flat angles P-C4'-P energy: -75.336 tors. eta vs tors. theta energy: -176.660 Dist. restrs. and SS energy: 79.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -1846.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.775127 (E_RNA) where: Base-Base interactions energy: -1275.259 where: short stacking energy: -608.118 Base-Backbone interact. energy: -3.731 local terms energy: -653.785192 where: bonds (distance) C4'-P energy: -119.858 bonds (distance) P-C4' energy: -138.414 flat angles C4'-P-C4' energy: -136.436 flat angles P-C4'-P energy: -81.619 tors. eta vs tors. theta energy: -177.459 Dist. restrs. and SS energy: 86.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -1692.365856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.365856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.848651 (E_RNA) where: Base-Base interactions energy: -1181.600 where: short stacking energy: -527.393 Base-Backbone interact. energy: -2.372 local terms energy: -609.876280 where: bonds (distance) C4'-P energy: -124.509 bonds (distance) P-C4' energy: -128.521 flat angles C4'-P-C4' energy: -126.371 flat angles P-C4'-P energy: -73.271 tors. eta vs tors. theta energy: -157.206 Dist. restrs. and SS energy: 101.483 (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: 4 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -1502.679290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.679290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.554680 (E_RNA) where: Base-Base interactions energy: -1046.189 where: short stacking energy: -492.068 Base-Backbone interact. energy: -0.252 local terms energy: -553.113801 where: bonds (distance) C4'-P energy: -114.730 bonds (distance) P-C4' energy: -95.047 flat angles C4'-P-C4' energy: -136.545 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -120.355 Dist. restrs. and SS energy: 96.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -1396.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1396.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.339630 (E_RNA) where: Base-Base interactions energy: -960.703 where: short stacking energy: -433.976 Base-Backbone interact. energy: -3.292 local terms energy: -533.344927 where: bonds (distance) C4'-P energy: -113.315 bonds (distance) P-C4' energy: -116.280 flat angles C4'-P-C4' energy: -120.149 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -117.230 Dist. restrs. and SS energy: 100.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1201.863968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.863968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.310878 (E_RNA) where: Base-Base interactions energy: -851.159 where: short stacking energy: -369.663 Base-Backbone interact. energy: -2.001 local terms energy: -450.150342 where: bonds (distance) C4'-P energy: -82.308 bonds (distance) P-C4' energy: -102.751 flat angles C4'-P-C4' energy: -110.656 flat angles P-C4'-P energy: -68.304 tors. eta vs tors. theta energy: -86.131 Dist. restrs. and SS energy: 101.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2208.105727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.105727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.390962 (E_RNA) where: Base-Base interactions energy: -1540.792 where: short stacking energy: -688.583 Base-Backbone interact. energy: -3.466 local terms energy: -734.133039 where: bonds (distance) C4'-P energy: -135.040 bonds (distance) P-C4' energy: -139.590 flat angles C4'-P-C4' energy: -155.679 flat angles P-C4'-P energy: -95.790 tors. eta vs tors. theta energy: -208.035 Dist. restrs. and SS energy: 70.285 (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: 1 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -2116.758433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.758433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.886263 (E_RNA) where: Base-Base interactions energy: -1458.213 where: short stacking energy: -658.207 Base-Backbone interact. energy: -0.351 local terms energy: -729.321419 where: bonds (distance) C4'-P energy: -136.041 bonds (distance) P-C4' energy: -132.851 flat angles C4'-P-C4' energy: -163.347 flat angles P-C4'-P energy: -96.732 tors. eta vs tors. theta energy: -200.350 Dist. restrs. and SS energy: 71.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -1902.206802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.206802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.220101 (E_RNA) where: Base-Base interactions energy: -1325.256 where: short stacking energy: -602.662 Base-Backbone interact. energy: -1.864 local terms energy: -657.099669 where: bonds (distance) C4'-P energy: -128.140 bonds (distance) P-C4' energy: -130.905 flat angles C4'-P-C4' energy: -135.477 flat angles P-C4'-P energy: -85.941 tors. eta vs tors. theta energy: -176.636 Dist. restrs. and SS energy: 82.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -1822.413795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.413795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.165028 (E_RNA) where: Base-Base interactions energy: -1280.565 where: short stacking energy: -575.762 Base-Backbone interact. energy: -2.311 local terms energy: -632.288351 where: bonds (distance) C4'-P energy: -109.593 bonds (distance) P-C4' energy: -138.847 flat angles C4'-P-C4' energy: -135.612 flat angles P-C4'-P energy: -88.235 tors. eta vs tors. theta energy: -160.001 Dist. restrs. and SS energy: 92.751 (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: 8 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -1717.146621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.146621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.671198 (E_RNA) where: Base-Base interactions energy: -1200.399 where: short stacking energy: -551.725 Base-Backbone interact. energy: -3.268 local terms energy: -618.004014 where: bonds (distance) C4'-P energy: -132.550 bonds (distance) P-C4' energy: -106.306 flat angles C4'-P-C4' energy: -138.390 flat angles P-C4'-P energy: -82.134 tors. eta vs tors. theta energy: -158.624 Dist. restrs. and SS energy: 104.525 (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: 4 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -1481.607671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.607671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.814140 (E_RNA) where: Base-Base interactions energy: -1033.059 where: short stacking energy: -500.059 Base-Backbone interact. energy: 2.687 local terms energy: -563.442732 where: bonds (distance) C4'-P energy: -99.691 bonds (distance) P-C4' energy: -120.093 flat angles C4'-P-C4' energy: -138.130 flat angles P-C4'-P energy: -70.481 tors. eta vs tors. theta energy: -135.047 Dist. restrs. and SS energy: 112.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -1409.937145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.937145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.875682 (E_RNA) where: Base-Base interactions energy: -980.298 where: short stacking energy: -439.726 Base-Backbone interact. energy: 0.129 local terms energy: -517.706547 where: bonds (distance) C4'-P energy: -109.597 bonds (distance) P-C4' energy: -120.878 flat angles C4'-P-C4' energy: -131.272 flat angles P-C4'-P energy: -59.001 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: 87.939 (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: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1166.210120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.210120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.336148 (E_RNA) where: Base-Base interactions energy: -814.787 where: short stacking energy: -365.211 Base-Backbone interact. energy: -2.703 local terms energy: -460.846070 where: bonds (distance) C4'-P energy: -99.863 bonds (distance) P-C4' energy: -114.166 flat angles C4'-P-C4' energy: -96.005 flat angles P-C4'-P energy: -65.880 tors. eta vs tors. theta energy: -84.932 Dist. restrs. and SS energy: 112.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2205.125098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.125098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.404980 (E_RNA) where: Base-Base interactions energy: -1535.854 where: short stacking energy: -705.746 Base-Backbone interact. energy: 0.981 local terms energy: -740.532307 where: bonds (distance) C4'-P energy: -142.211 bonds (distance) P-C4' energy: -120.281 flat angles C4'-P-C4' energy: -158.852 flat angles P-C4'-P energy: -109.752 tors. eta vs tors. theta energy: -209.437 Dist. restrs. and SS energy: 70.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -2125.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.181881 (E_RNA) where: Base-Base interactions energy: -1490.308 where: short stacking energy: -674.978 Base-Backbone interact. energy: -0.066 local terms energy: -718.807176 where: bonds (distance) C4'-P energy: -134.511 bonds (distance) P-C4' energy: -145.721 flat angles C4'-P-C4' energy: -148.002 flat angles P-C4'-P energy: -95.182 tors. eta vs tors. theta energy: -195.392 Dist. restrs. and SS energy: 83.432 (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: 6 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -1982.889697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.889697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.137713 (E_RNA) where: Base-Base interactions energy: -1376.902 where: short stacking energy: -617.194 Base-Backbone interact. energy: 4.607 local terms energy: -685.842563 where: bonds (distance) C4'-P energy: -128.337 bonds (distance) P-C4' energy: -135.149 flat angles C4'-P-C4' energy: -137.539 flat angles P-C4'-P energy: -100.708 tors. eta vs tors. theta energy: -184.108 Dist. restrs. and SS energy: 75.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -1819.814430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.814430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.323712 (E_RNA) where: Base-Base interactions energy: -1252.702 where: short stacking energy: -562.453 Base-Backbone interact. energy: -1.955 local terms energy: -651.666444 where: bonds (distance) C4'-P energy: -134.267 bonds (distance) P-C4' energy: -120.446 flat angles C4'-P-C4' energy: -145.958 flat angles P-C4'-P energy: -76.979 tors. eta vs tors. theta energy: -174.017 Dist. restrs. and SS energy: 86.509 (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: 355 Temperature: 1.157143 Total energy: -1710.480653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.480653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.311517 (E_RNA) where: Base-Base interactions energy: -1196.881 where: short stacking energy: -548.639 Base-Backbone interact. energy: -2.909 local terms energy: -613.522445 where: bonds (distance) C4'-P energy: -121.268 bonds (distance) P-C4' energy: -120.520 flat angles C4'-P-C4' energy: -138.289 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -155.850 Dist. restrs. and SS energy: 102.831 (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: 355 Temperature: 1.221429 Total energy: -1474.937426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.937426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.301611 (E_RNA) where: Base-Base interactions energy: -1029.535 where: short stacking energy: -457.102 Base-Backbone interact. energy: -3.318 local terms energy: -529.448962 where: bonds (distance) C4'-P energy: -95.047 bonds (distance) P-C4' energy: -101.992 flat angles C4'-P-C4' energy: -131.569 flat angles P-C4'-P energy: -83.321 tors. eta vs tors. theta energy: -117.520 Dist. restrs. and SS energy: 87.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -1478.050095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.050095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.025775 (E_RNA) where: Base-Base interactions energy: -1051.932 where: short stacking energy: -491.676 Base-Backbone interact. energy: -1.685 local terms energy: -523.408999 where: bonds (distance) C4'-P energy: -121.280 bonds (distance) P-C4' energy: -77.250 flat angles C4'-P-C4' energy: -118.184 flat angles P-C4'-P energy: -60.931 tors. eta vs tors. theta energy: -145.764 Dist. restrs. and SS energy: 98.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1173.043847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1173.043847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.350926 (E_RNA) where: Base-Base interactions energy: -813.787 where: short stacking energy: -367.163 Base-Backbone interact. energy: -3.920 local terms energy: -446.644395 where: bonds (distance) C4'-P energy: -92.988 bonds (distance) P-C4' energy: -98.320 flat angles C4'-P-C4' energy: -117.558 flat angles P-C4'-P energy: -57.696 tors. eta vs tors. theta energy: -80.082 Dist. restrs. and SS energy: 91.307 (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: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2178.234074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.234074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.918627 (E_RNA) where: Base-Base interactions energy: -1508.710 where: short stacking energy: -701.891 Base-Backbone interact. energy: -2.842 local terms energy: -746.366402 where: bonds (distance) C4'-P energy: -141.272 bonds (distance) P-C4' energy: -140.435 flat angles C4'-P-C4' energy: -158.658 flat angles P-C4'-P energy: -107.015 tors. eta vs tors. theta energy: -198.987 Dist. restrs. and SS energy: 79.685 (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: 1 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -2145.853366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.853366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.849074 (E_RNA) where: Base-Base interactions energy: -1513.963 where: short stacking energy: -667.623 Base-Backbone interact. energy: -1.817 local terms energy: -713.069042 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -143.435 flat angles C4'-P-C4' energy: -136.661 flat angles P-C4'-P energy: -94.290 tors. eta vs tors. theta energy: -204.129 Dist. restrs. and SS energy: 82.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -1990.182588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.182588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.439585 (E_RNA) where: Base-Base interactions energy: -1394.315 where: short stacking energy: -653.125 Base-Backbone interact. energy: -2.526 local terms energy: -671.598491 where: bonds (distance) C4'-P energy: -103.893 bonds (distance) P-C4' energy: -129.804 flat angles C4'-P-C4' energy: -143.908 flat angles P-C4'-P energy: -101.668 tors. eta vs tors. theta energy: -192.326 Dist. restrs. and SS energy: 78.257 (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: 5 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -1808.668323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.668323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.681944 (E_RNA) where: Base-Base interactions energy: -1253.675 where: short stacking energy: -588.960 Base-Backbone interact. energy: -2.046 local terms energy: -646.960825 where: bonds (distance) C4'-P energy: -128.753 bonds (distance) P-C4' energy: -125.595 flat angles C4'-P-C4' energy: -147.752 flat angles P-C4'-P energy: -78.052 tors. eta vs tors. theta energy: -166.808 Dist. restrs. and SS energy: 94.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -1726.654265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.654265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.581800 (E_RNA) where: Base-Base interactions energy: -1184.197 where: short stacking energy: -532.387 Base-Backbone interact. energy: 3.680 local terms energy: -642.064603 where: bonds (distance) C4'-P energy: -121.379 bonds (distance) P-C4' energy: -129.946 flat angles C4'-P-C4' energy: -140.344 flat angles P-C4'-P energy: -86.666 tors. eta vs tors. theta energy: -163.730 Dist. restrs. and SS energy: 95.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -1505.196282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.196282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.632956 (E_RNA) where: Base-Base interactions energy: -1020.855 where: short stacking energy: -463.601 Base-Backbone interact. energy: -4.119 local terms energy: -574.659131 where: bonds (distance) C4'-P energy: -121.835 bonds (distance) P-C4' energy: -113.704 flat angles C4'-P-C4' energy: -133.124 flat angles P-C4'-P energy: -79.313 tors. eta vs tors. theta energy: -126.684 Dist. restrs. and SS energy: 94.437 (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: 4 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -1478.215359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.215359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.755351 (E_RNA) where: Base-Base interactions energy: -1014.084 where: short stacking energy: -472.928 Base-Backbone interact. energy: -0.741 local terms energy: -568.930162 where: bonds (distance) C4'-P energy: -121.598 bonds (distance) P-C4' energy: -118.803 flat angles C4'-P-C4' energy: -123.721 flat angles P-C4'-P energy: -58.492 tors. eta vs tors. theta energy: -146.317 Dist. restrs. and SS energy: 105.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1245.535758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.535758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.171455 (E_RNA) where: Base-Base interactions energy: -889.724 where: short stacking energy: -410.165 Base-Backbone interact. energy: -1.846 local terms energy: -458.600981 where: bonds (distance) C4'-P energy: -109.504 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -111.769 flat angles P-C4'-P energy: -54.140 tors. eta vs tors. theta energy: -75.248 Dist. restrs. and SS energy: 104.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2195.039045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.039045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.705971 (E_RNA) where: Base-Base interactions energy: -1530.544 where: short stacking energy: -684.714 Base-Backbone interact. energy: -3.974 local terms energy: -737.188036 where: bonds (distance) C4'-P energy: -142.262 bonds (distance) P-C4' energy: -138.642 flat angles C4'-P-C4' energy: -147.809 flat angles P-C4'-P energy: -105.073 tors. eta vs tors. theta energy: -203.402 Dist. restrs. and SS energy: 76.667 (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: 1 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -2114.038550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.038550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.403622 (E_RNA) where: Base-Base interactions energy: -1470.249 where: short stacking energy: -660.533 Base-Backbone interact. energy: -0.294 local terms energy: -732.860331 where: bonds (distance) C4'-P energy: -139.996 bonds (distance) P-C4' energy: -144.713 flat angles C4'-P-C4' energy: -152.097 flat angles P-C4'-P energy: -100.062 tors. eta vs tors. theta energy: -195.993 Dist. restrs. and SS energy: 89.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -1975.806720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.806720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.679101 (E_RNA) where: Base-Base interactions energy: -1384.530 where: short stacking energy: -633.128 Base-Backbone interact. energy: 2.156 local terms energy: -670.305102 where: bonds (distance) C4'-P energy: -119.364 bonds (distance) P-C4' energy: -127.251 flat angles C4'-P-C4' energy: -149.271 flat angles P-C4'-P energy: -94.136 tors. eta vs tors. theta energy: -180.282 Dist. restrs. and SS energy: 76.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -1878.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.295947 (E_RNA) where: Base-Base interactions energy: -1315.623 where: short stacking energy: -594.679 Base-Backbone interact. energy: -2.981 local terms energy: -645.691760 where: bonds (distance) C4'-P energy: -120.155 bonds (distance) P-C4' energy: -116.866 flat angles C4'-P-C4' energy: -141.532 flat angles P-C4'-P energy: -93.517 tors. eta vs tors. theta energy: -173.621 Dist. restrs. and SS energy: 85.738 (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: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -1744.726324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.726324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.531950 (E_RNA) where: Base-Base interactions energy: -1196.734 where: short stacking energy: -567.123 Base-Backbone interact. energy: -2.324 local terms energy: -648.473310 where: bonds (distance) C4'-P energy: -128.124 bonds (distance) P-C4' energy: -125.905 flat angles C4'-P-C4' energy: -130.615 flat angles P-C4'-P energy: -99.038 tors. eta vs tors. theta energy: -164.791 Dist. restrs. and SS energy: 102.806 (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: 2 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -1512.745743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.745743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.860758 (E_RNA) where: Base-Base interactions energy: -1007.513 where: short stacking energy: -466.813 Base-Backbone interact. energy: 4.043 local terms energy: -608.390799 where: bonds (distance) C4'-P energy: -128.099 bonds (distance) P-C4' energy: -146.372 flat angles C4'-P-C4' energy: -126.946 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -120.127 Dist. restrs. and SS energy: 99.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -1456.532658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.532658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.403448 (E_RNA) where: Base-Base interactions energy: -1023.244 where: short stacking energy: -447.259 Base-Backbone interact. energy: 2.287 local terms energy: -526.446918 where: bonds (distance) C4'-P energy: -105.530 bonds (distance) P-C4' energy: -130.671 flat angles C4'-P-C4' energy: -114.244 flat angles P-C4'-P energy: -67.186 tors. eta vs tors. theta energy: -108.816 Dist. restrs. and SS energy: 90.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1236.388752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.388752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.988308 (E_RNA) where: Base-Base interactions energy: -880.287 where: short stacking energy: -380.034 Base-Backbone interact. energy: 0.417 local terms energy: -467.118498 where: bonds (distance) C4'-P energy: -85.372 bonds (distance) P-C4' energy: -107.547 flat angles C4'-P-C4' energy: -114.124 flat angles P-C4'-P energy: -73.294 tors. eta vs tors. theta energy: -86.781 Dist. restrs. and SS energy: 110.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2208.029231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.029231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.943723 (E_RNA) where: Base-Base interactions energy: -1518.016 where: short stacking energy: -677.937 Base-Backbone interact. energy: -1.854 local terms energy: -762.073494 where: bonds (distance) C4'-P energy: -140.295 bonds (distance) P-C4' energy: -140.620 flat angles C4'-P-C4' energy: -156.622 flat angles P-C4'-P energy: -118.633 tors. eta vs tors. theta energy: -205.904 Dist. restrs. and SS energy: 73.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -2113.648586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.648586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.042786 (E_RNA) where: Base-Base interactions energy: -1461.030 where: short stacking energy: -643.628 Base-Backbone interact. energy: 6.071 local terms energy: -740.083864 where: bonds (distance) C4'-P energy: -150.715 bonds (distance) P-C4' energy: -140.870 flat angles C4'-P-C4' energy: -141.403 flat angles P-C4'-P energy: -99.715 tors. eta vs tors. theta energy: -207.380 Dist. restrs. and SS energy: 81.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -1955.172351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.172351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.060961 (E_RNA) where: Base-Base interactions energy: -1386.421 where: short stacking energy: -634.086 Base-Backbone interact. energy: 0.939 local terms energy: -650.579243 where: bonds (distance) C4'-P energy: -123.253 bonds (distance) P-C4' energy: -140.948 flat angles C4'-P-C4' energy: -137.647 flat angles P-C4'-P energy: -76.556 tors. eta vs tors. theta energy: -172.176 Dist. restrs. and SS energy: 80.889 (S_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: 358 Temperature: 1.092857 Total energy: -1890.223108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.223108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.292136 (E_RNA) where: Base-Base interactions energy: -1314.828 where: short stacking energy: -606.050 Base-Backbone interact. energy: -0.226 local terms energy: -658.238180 where: bonds (distance) C4'-P energy: -133.206 bonds (distance) P-C4' energy: -113.954 flat angles C4'-P-C4' energy: -148.076 flat angles P-C4'-P energy: -86.562 tors. eta vs tors. theta energy: -176.441 Dist. restrs. and SS energy: 83.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -1693.550440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.550440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.993944 (E_RNA) where: Base-Base interactions energy: -1217.553 where: short stacking energy: -564.627 Base-Backbone interact. energy: 5.124 local terms energy: -584.565513 where: bonds (distance) C4'-P energy: -110.422 bonds (distance) P-C4' energy: -99.192 flat angles C4'-P-C4' energy: -147.960 flat angles P-C4'-P energy: -77.699 tors. eta vs tors. theta energy: -149.293 Dist. restrs. and SS energy: 103.444 (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: 358 Temperature: 1.221429 Total energy: -1576.513221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.513221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.089454 (E_RNA) where: Base-Base interactions energy: -1119.177 where: short stacking energy: -495.506 Base-Backbone interact. energy: -4.835 local terms energy: -551.078060 where: bonds (distance) C4'-P energy: -126.825 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -133.803 flat angles P-C4'-P energy: -69.230 tors. eta vs tors. theta energy: -125.558 Dist. restrs. and SS energy: 98.576 (S_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: 358 Temperature: 1.285714 Total energy: -1456.834955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.834955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.533073 (E_RNA) where: Base-Base interactions energy: -1037.656 where: short stacking energy: -488.260 Base-Backbone interact. energy: -2.165 local terms energy: -522.712412 where: bonds (distance) C4'-P energy: -95.470 bonds (distance) P-C4' energy: -108.349 flat angles C4'-P-C4' energy: -124.498 flat angles P-C4'-P energy: -48.335 tors. eta vs tors. theta energy: -146.061 Dist. restrs. and SS energy: 105.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1162.894211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.894211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.741716 (E_RNA) where: Base-Base interactions energy: -825.312 where: short stacking energy: -367.466 Base-Backbone interact. energy: -0.429 local terms energy: -456.000648 where: bonds (distance) C4'-P energy: -100.424 bonds (distance) P-C4' energy: -124.895 flat angles C4'-P-C4' energy: -101.433 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -77.082 Dist. restrs. and SS energy: 118.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2214.105469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.105469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.376544 (E_RNA) where: Base-Base interactions energy: -1541.155 where: short stacking energy: -698.626 Base-Backbone interact. energy: -1.326 local terms energy: -746.896093 where: bonds (distance) C4'-P energy: -134.250 bonds (distance) P-C4' energy: -136.262 flat angles C4'-P-C4' energy: -164.099 flat angles P-C4'-P energy: -112.467 tors. eta vs tors. theta energy: -199.818 Dist. restrs. and SS energy: 75.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -2112.045622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.045622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.504432 (E_RNA) where: Base-Base interactions energy: -1482.470 where: short stacking energy: -676.889 Base-Backbone interact. energy: -0.536 local terms energy: -710.498327 where: bonds (distance) C4'-P energy: -133.143 bonds (distance) P-C4' energy: -152.584 flat angles C4'-P-C4' energy: -146.974 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -193.289 Dist. restrs. and SS energy: 81.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -1958.527698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.527698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.491284 (E_RNA) where: Base-Base interactions energy: -1366.241 where: short stacking energy: -619.818 Base-Backbone interact. energy: 0.203 local terms energy: -671.453413 where: bonds (distance) C4'-P energy: -135.472 bonds (distance) P-C4' energy: -107.698 flat angles C4'-P-C4' energy: -151.199 flat angles P-C4'-P energy: -96.561 tors. eta vs tors. theta energy: -180.522 Dist. restrs. and SS energy: 78.964 (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: 359 Temperature: 1.092857 Total energy: -1891.910227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.910227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.888702 (E_RNA) where: Base-Base interactions energy: -1342.365 where: short stacking energy: -604.025 Base-Backbone interact. energy: -3.387 local terms energy: -627.136955 where: bonds (distance) C4'-P energy: -120.879 bonds (distance) P-C4' energy: -108.914 flat angles C4'-P-C4' energy: -143.800 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -175.623 Dist. restrs. and SS energy: 80.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -1682.334663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.334663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.615653 (E_RNA) where: Base-Base interactions energy: -1194.115 where: short stacking energy: -519.905 Base-Backbone interact. energy: -1.779 local terms energy: -597.722352 where: bonds (distance) C4'-P energy: -98.353 bonds (distance) P-C4' energy: -138.177 flat angles C4'-P-C4' energy: -127.342 flat angles P-C4'-P energy: -80.110 tors. eta vs tors. theta energy: -153.740 Dist. restrs. and SS energy: 111.281 (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: 2 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -1576.246094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.246094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.098032 (E_RNA) where: Base-Base interactions energy: -1114.525 where: short stacking energy: -524.449 Base-Backbone interact. energy: 3.731 local terms energy: -563.304263 where: bonds (distance) C4'-P energy: -107.701 bonds (distance) P-C4' energy: -126.296 flat angles C4'-P-C4' energy: -123.225 flat angles P-C4'-P energy: -74.046 tors. eta vs tors. theta energy: -132.037 Dist. restrs. and SS energy: 97.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -1449.860439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.860439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.478847 (E_RNA) where: Base-Base interactions energy: -1012.783 where: short stacking energy: -499.057 Base-Backbone interact. energy: -1.943 local terms energy: -541.752250 where: bonds (distance) C4'-P energy: -109.738 bonds (distance) P-C4' energy: -111.721 flat angles C4'-P-C4' energy: -122.933 flat angles P-C4'-P energy: -55.696 tors. eta vs tors. theta energy: -141.664 Dist. restrs. and SS energy: 106.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1185.096187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.096187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.945452 (E_RNA) where: Base-Base interactions energy: -832.319 where: short stacking energy: -372.109 Base-Backbone interact. energy: 8.199 local terms energy: -467.825600 where: bonds (distance) C4'-P energy: -115.594 bonds (distance) P-C4' energy: -112.125 flat angles C4'-P-C4' energy: -114.259 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 106.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2207.183510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.183510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.976029 (E_RNA) where: Base-Base interactions energy: -1546.487 where: short stacking energy: -692.350 Base-Backbone interact. energy: -0.475 local terms energy: -736.014803 where: bonds (distance) C4'-P energy: -142.911 bonds (distance) P-C4' energy: -136.317 flat angles C4'-P-C4' energy: -157.098 flat angles P-C4'-P energy: -103.996 tors. eta vs tors. theta energy: -195.692 Dist. restrs. and SS energy: 75.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -2103.217745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.217745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.575943 (E_RNA) where: Base-Base interactions energy: -1504.634 where: short stacking energy: -685.218 Base-Backbone interact. energy: -0.284 local terms energy: -682.658186 where: bonds (distance) C4'-P energy: -126.359 bonds (distance) P-C4' energy: -130.247 flat angles C4'-P-C4' energy: -140.217 flat angles P-C4'-P energy: -75.869 tors. eta vs tors. theta energy: -209.966 Dist. restrs. and SS energy: 84.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -1942.822602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.822602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.025193 (E_RNA) where: Base-Base interactions energy: -1333.154 where: short stacking energy: -590.008 Base-Backbone interact. energy: 2.263 local terms energy: -697.134201 where: bonds (distance) C4'-P energy: -135.128 bonds (distance) P-C4' energy: -138.260 flat angles C4'-P-C4' energy: -149.286 flat angles P-C4'-P energy: -97.761 tors. eta vs tors. theta energy: -176.700 Dist. restrs. and SS energy: 85.203 (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: 5 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -1837.525567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.525567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.500446 (E_RNA) where: Base-Base interactions energy: -1298.368 where: short stacking energy: -599.488 Base-Backbone interact. energy: -1.337 local terms energy: -633.794745 where: bonds (distance) C4'-P energy: -114.627 bonds (distance) P-C4' energy: -127.092 flat angles C4'-P-C4' energy: -145.117 flat angles P-C4'-P energy: -78.900 tors. eta vs tors. theta energy: -168.059 Dist. restrs. and SS energy: 95.975 (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: 8 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -1701.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.400227 (E_RNA) where: Base-Base interactions energy: -1194.414 where: short stacking energy: -528.596 Base-Backbone interact. energy: -1.365 local terms energy: -615.620985 where: bonds (distance) C4'-P energy: -121.092 bonds (distance) P-C4' energy: -132.523 flat angles C4'-P-C4' energy: -141.553 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -145.906 Dist. restrs. and SS energy: 110.254 (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: 2 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -1542.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.866395 (E_RNA) where: Base-Base interactions energy: -1083.377 where: short stacking energy: -474.338 Base-Backbone interact. energy: -0.574 local terms energy: -548.915421 where: bonds (distance) C4'-P energy: -109.484 bonds (distance) P-C4' energy: -96.007 flat angles C4'-P-C4' energy: -131.248 flat angles P-C4'-P energy: -79.905 tors. eta vs tors. theta energy: -132.272 Dist. restrs. and SS energy: 90.136 (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: 4 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -1392.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.182360 (E_RNA) where: Base-Base interactions energy: -945.266 where: short stacking energy: -463.839 Base-Backbone interact. energy: -1.337 local terms energy: -539.579433 where: bonds (distance) C4'-P energy: -94.531 bonds (distance) P-C4' energy: -127.365 flat angles C4'-P-C4' energy: -128.112 flat angles P-C4'-P energy: -73.684 tors. eta vs tors. theta energy: -115.887 Dist. restrs. and SS energy: 94.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1175.295774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.295774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.366638 (E_RNA) where: Base-Base interactions energy: -826.321 where: short stacking energy: -357.011 Base-Backbone interact. energy: 2.625 local terms energy: -460.670746 where: bonds (distance) C4'-P energy: -106.726 bonds (distance) P-C4' energy: -114.885 flat angles C4'-P-C4' energy: -100.943 flat angles P-C4'-P energy: -71.590 tors. eta vs tors. theta energy: -66.527 Dist. restrs. and SS energy: 109.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2196.753451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.753451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.855018 (E_RNA) where: Base-Base interactions energy: -1547.470 where: short stacking energy: -656.133 Base-Backbone interact. energy: -1.381 local terms energy: -720.003997 where: bonds (distance) C4'-P energy: -148.543 bonds (distance) P-C4' energy: -138.197 flat angles C4'-P-C4' energy: -145.113 flat angles P-C4'-P energy: -98.671 tors. eta vs tors. theta energy: -189.480 Dist. restrs. and SS energy: 72.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -2106.417220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.417220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.068703 (E_RNA) where: Base-Base interactions energy: -1462.834 where: short stacking energy: -663.631 Base-Backbone interact. energy: -3.928 local terms energy: -719.306674 where: bonds (distance) C4'-P energy: -130.694 bonds (distance) P-C4' energy: -132.008 flat angles C4'-P-C4' energy: -152.130 flat angles P-C4'-P energy: -102.312 tors. eta vs tors. theta energy: -202.163 Dist. restrs. and SS energy: 79.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -1942.140717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.140717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.971013 (E_RNA) where: Base-Base interactions energy: -1354.544 where: short stacking energy: -613.588 Base-Backbone interact. energy: 0.340 local terms energy: -676.767071 where: bonds (distance) C4'-P energy: -127.787 bonds (distance) P-C4' energy: -129.739 flat angles C4'-P-C4' energy: -154.032 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -175.246 Dist. restrs. and SS energy: 88.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -1828.727464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.727464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.464389 (E_RNA) where: Base-Base interactions energy: -1274.055 where: short stacking energy: -608.559 Base-Backbone interact. energy: -0.177 local terms energy: -658.232583 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -129.957 flat angles C4'-P-C4' energy: -139.383 flat angles P-C4'-P energy: -83.135 tors. eta vs tors. theta energy: -165.805 Dist. restrs. and SS energy: 103.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -1703.093438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.093438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.811500 (E_RNA) where: Base-Base interactions energy: -1206.945 where: short stacking energy: -525.184 Base-Backbone interact. energy: -1.619 local terms energy: -593.247037 where: bonds (distance) C4'-P energy: -123.110 bonds (distance) P-C4' energy: -112.447 flat angles C4'-P-C4' energy: -129.883 flat angles P-C4'-P energy: -75.545 tors. eta vs tors. theta energy: -152.263 Dist. restrs. and SS energy: 98.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -1542.100489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.100489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.070441 (E_RNA) where: Base-Base interactions energy: -1100.500 where: short stacking energy: -490.722 Base-Backbone interact. energy: 4.994 local terms energy: -548.564380 where: bonds (distance) C4'-P energy: -111.922 bonds (distance) P-C4' energy: -115.672 flat angles C4'-P-C4' energy: -121.038 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -128.658 Dist. restrs. and SS energy: 101.970 (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: 4 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -1415.831806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.831806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.069249 (E_RNA) where: Base-Base interactions energy: -954.528 where: short stacking energy: -448.689 Base-Backbone interact. energy: -4.174 local terms energy: -562.367317 where: bonds (distance) C4'-P energy: -122.892 bonds (distance) P-C4' energy: -116.043 flat angles C4'-P-C4' energy: -124.566 flat angles P-C4'-P energy: -80.490 tors. eta vs tors. theta energy: -118.376 Dist. restrs. and SS energy: 105.237 (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: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1243.094670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.928890 (E_RNA) where: Base-Base interactions energy: -869.415 where: short stacking energy: -376.942 Base-Backbone interact. energy: 2.525 local terms energy: -488.039039 where: bonds (distance) C4'-P energy: -110.895 bonds (distance) P-C4' energy: -119.735 flat angles C4'-P-C4' energy: -114.556 flat angles P-C4'-P energy: -57.424 tors. eta vs tors. theta energy: -85.429 Dist. restrs. and SS energy: 111.834 (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: 362 Temperature: 0.900000 Total energy: -2228.059343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.059343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.565605 (E_RNA) where: Base-Base interactions energy: -1554.251 where: short stacking energy: -700.741 Base-Backbone interact. energy: 2.455 local terms energy: -746.770177 where: bonds (distance) C4'-P energy: -143.678 bonds (distance) P-C4' energy: -146.083 flat angles C4'-P-C4' energy: -156.225 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -201.362 Dist. restrs. and SS energy: 70.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -2102.259055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.259055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.124742 (E_RNA) where: Base-Base interactions energy: -1468.874 where: short stacking energy: -674.533 Base-Backbone interact. energy: -1.490 local terms energy: -715.760796 where: bonds (distance) C4'-P energy: -131.291 bonds (distance) P-C4' energy: -152.697 flat angles C4'-P-C4' energy: -144.699 flat angles P-C4'-P energy: -83.397 tors. eta vs tors. theta energy: -203.678 Dist. restrs. and SS energy: 83.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -1936.615817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.615817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.049769 (E_RNA) where: Base-Base interactions energy: -1347.523 where: short stacking energy: -618.950 Base-Backbone interact. energy: -1.344 local terms energy: -673.182818 where: bonds (distance) C4'-P energy: -126.531 bonds (distance) P-C4' energy: -130.273 flat angles C4'-P-C4' energy: -145.206 flat angles P-C4'-P energy: -101.351 tors. eta vs tors. theta energy: -169.822 Dist. restrs. and SS energy: 85.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -1890.420058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.420058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.052166 (E_RNA) where: Base-Base interactions energy: -1337.221 where: short stacking energy: -628.357 Base-Backbone interact. energy: -1.061 local terms energy: -642.770290 where: bonds (distance) C4'-P energy: -132.014 bonds (distance) P-C4' energy: -131.824 flat angles C4'-P-C4' energy: -137.807 flat angles P-C4'-P energy: -67.609 tors. eta vs tors. theta energy: -173.517 Dist. restrs. and SS energy: 90.632 (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: 8 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -1688.728482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.728482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.932247 (E_RNA) where: Base-Base interactions energy: -1209.159 where: short stacking energy: -541.142 Base-Backbone interact. energy: -1.393 local terms energy: -586.380187 where: bonds (distance) C4'-P energy: -125.890 bonds (distance) P-C4' energy: -120.380 flat angles C4'-P-C4' energy: -105.175 flat angles P-C4'-P energy: -82.467 tors. eta vs tors. theta energy: -152.469 Dist. restrs. and SS energy: 108.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -1533.153991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.153991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.517418 (E_RNA) where: Base-Base interactions energy: -1074.751 where: short stacking energy: -474.115 Base-Backbone interact. energy: -2.987 local terms energy: -549.779047 where: bonds (distance) C4'-P energy: -114.096 bonds (distance) P-C4' energy: -128.183 flat angles C4'-P-C4' energy: -121.738 flat angles P-C4'-P energy: -58.632 tors. eta vs tors. theta energy: -127.131 Dist. restrs. and SS energy: 94.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -1351.364774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.364774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.632787 (E_RNA) where: Base-Base interactions energy: -944.789 where: short stacking energy: -408.170 Base-Backbone interact. energy: -0.669 local terms energy: -510.174796 where: bonds (distance) C4'-P energy: -111.054 bonds (distance) P-C4' energy: -118.370 flat angles C4'-P-C4' energy: -126.347 flat angles P-C4'-P energy: -63.747 tors. eta vs tors. theta energy: -90.656 Dist. restrs. and SS energy: 104.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1207.079558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.079558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.381713 (E_RNA) where: Base-Base interactions energy: -872.419 where: short stacking energy: -404.764 Base-Backbone interact. energy: 2.570 local terms energy: -462.533247 where: bonds (distance) C4'-P energy: -101.317 bonds (distance) P-C4' energy: -96.529 flat angles C4'-P-C4' energy: -117.081 flat angles P-C4'-P energy: -58.627 tors. eta vs tors. theta energy: -88.980 Dist. restrs. and SS energy: 125.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2217.615261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.615261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.502025 (E_RNA) where: Base-Base interactions energy: -1528.948 where: short stacking energy: -660.664 Base-Backbone interact. energy: 0.957 local terms energy: -759.510074 where: bonds (distance) C4'-P energy: -153.324 bonds (distance) P-C4' energy: -143.417 flat angles C4'-P-C4' energy: -159.837 flat angles P-C4'-P energy: -105.397 tors. eta vs tors. theta energy: -197.535 Dist. restrs. and SS energy: 69.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -2095.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.028073 (E_RNA) where: Base-Base interactions energy: -1435.478 where: short stacking energy: -674.526 Base-Backbone interact. energy: -0.835 local terms energy: -745.715130 where: bonds (distance) C4'-P energy: -145.991 bonds (distance) P-C4' energy: -135.496 flat angles C4'-P-C4' energy: -153.162 flat angles P-C4'-P energy: -107.134 tors. eta vs tors. theta energy: -203.932 Dist. restrs. and SS energy: 86.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -1911.477126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.477126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.182183 (E_RNA) where: Base-Base interactions energy: -1335.239 where: short stacking energy: -605.077 Base-Backbone interact. energy: 0.109 local terms energy: -662.052546 where: bonds (distance) C4'-P energy: -123.672 bonds (distance) P-C4' energy: -129.291 flat angles C4'-P-C4' energy: -155.661 flat angles P-C4'-P energy: -84.575 tors. eta vs tors. theta energy: -168.854 Dist. restrs. and SS energy: 85.705 (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: 5 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -1829.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.581584 (E_RNA) where: Base-Base interactions energy: -1321.734 where: short stacking energy: -589.772 Base-Backbone interact. energy: -2.040 local terms energy: -595.807339 where: bonds (distance) C4'-P energy: -116.760 bonds (distance) P-C4' energy: -101.565 flat angles C4'-P-C4' energy: -138.406 flat angles P-C4'-P energy: -79.458 tors. eta vs tors. theta energy: -159.619 Dist. restrs. and SS energy: 90.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -1688.636644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.636644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.803207 (E_RNA) where: Base-Base interactions energy: -1203.856 where: short stacking energy: -523.385 Base-Backbone interact. energy: 1.946 local terms energy: -592.893765 where: bonds (distance) C4'-P energy: -132.903 bonds (distance) P-C4' energy: -103.604 flat angles C4'-P-C4' energy: -132.792 flat angles P-C4'-P energy: -70.596 tors. eta vs tors. theta energy: -152.998 Dist. restrs. and SS energy: 106.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -1543.200367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.200367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.463184 (E_RNA) where: Base-Base interactions energy: -1060.476 where: short stacking energy: -460.725 Base-Backbone interact. energy: 3.901 local terms energy: -594.888028 where: bonds (distance) C4'-P energy: -121.059 bonds (distance) P-C4' energy: -139.042 flat angles C4'-P-C4' energy: -134.823 flat angles P-C4'-P energy: -90.082 tors. eta vs tors. theta energy: -109.882 Dist. restrs. and SS energy: 108.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -1339.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.944982 (E_RNA) where: Base-Base interactions energy: -918.908 where: short stacking energy: -414.596 Base-Backbone interact. energy: 1.871 local terms energy: -510.908462 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -112.494 flat angles C4'-P-C4' energy: -116.451 flat angles P-C4'-P energy: -70.341 tors. eta vs tors. theta energy: -115.682 Dist. restrs. and SS energy: 88.942 (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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1201.181825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1201.181825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.053638 (E_RNA) where: Base-Base interactions energy: -831.679 where: short stacking energy: -388.816 Base-Backbone interact. energy: 7.277 local terms energy: -487.651210 where: bonds (distance) C4'-P energy: -98.799 bonds (distance) P-C4' energy: -102.090 flat angles C4'-P-C4' energy: -117.198 flat angles P-C4'-P energy: -79.582 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 110.872 (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: 364 Temperature: 0.900000 Total energy: -2209.032233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.032233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.545924 (E_RNA) where: Base-Base interactions energy: -1544.310 where: short stacking energy: -670.020 Base-Backbone interact. energy: 1.389 local terms energy: -733.624975 where: bonds (distance) C4'-P energy: -134.277 bonds (distance) P-C4' energy: -142.350 flat angles C4'-P-C4' energy: -160.851 flat angles P-C4'-P energy: -101.193 tors. eta vs tors. theta energy: -194.954 Dist. restrs. and SS energy: 67.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -2127.861529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.861529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.837357 (E_RNA) where: Base-Base interactions energy: -1484.494 where: short stacking energy: -688.233 Base-Backbone interact. energy: -5.242 local terms energy: -717.101132 where: bonds (distance) C4'-P energy: -137.731 bonds (distance) P-C4' energy: -128.692 flat angles C4'-P-C4' energy: -143.209 flat angles P-C4'-P energy: -101.395 tors. eta vs tors. theta energy: -206.074 Dist. restrs. and SS energy: 78.976 (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: 5 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -1916.889177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.889177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.603763 (E_RNA) where: Base-Base interactions energy: -1333.036 where: short stacking energy: -612.555 Base-Backbone interact. energy: -0.367 local terms energy: -676.200931 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -125.344 flat angles C4'-P-C4' energy: -160.050 flat angles P-C4'-P energy: -91.890 tors. eta vs tors. theta energy: -178.757 Dist. restrs. and SS energy: 92.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -1880.651875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.651875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.912627 (E_RNA) where: Base-Base interactions energy: -1330.382 where: short stacking energy: -623.128 Base-Backbone interact. energy: -0.894 local terms energy: -636.636712 where: bonds (distance) C4'-P energy: -115.513 bonds (distance) P-C4' energy: -127.297 flat angles C4'-P-C4' energy: -139.117 flat angles P-C4'-P energy: -86.715 tors. eta vs tors. theta energy: -167.994 Dist. restrs. and SS energy: 87.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -1708.431493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.431493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.706110 (E_RNA) where: Base-Base interactions energy: -1206.513 where: short stacking energy: -525.772 Base-Backbone interact. energy: -2.956 local terms energy: -603.236525 where: bonds (distance) C4'-P energy: -113.821 bonds (distance) P-C4' energy: -131.476 flat angles C4'-P-C4' energy: -125.474 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -150.048 Dist. restrs. and SS energy: 104.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -1558.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.244495 (E_RNA) where: Base-Base interactions energy: -1102.040 where: short stacking energy: -464.350 Base-Backbone interact. energy: -1.946 local terms energy: -552.258292 where: bonds (distance) C4'-P energy: -115.900 bonds (distance) P-C4' energy: -122.269 flat angles C4'-P-C4' energy: -133.436 flat angles P-C4'-P energy: -57.859 tors. eta vs tors. theta energy: -122.794 Dist. restrs. and SS energy: 98.213 (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: 4 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -1368.448687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.448687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.873150 (E_RNA) where: Base-Base interactions energy: -953.096 where: short stacking energy: -438.259 Base-Backbone interact. energy: -3.740 local terms energy: -506.036998 where: bonds (distance) C4'-P energy: -101.514 bonds (distance) P-C4' energy: -124.246 flat angles C4'-P-C4' energy: -106.839 flat angles P-C4'-P energy: -64.727 tors. eta vs tors. theta energy: -108.711 Dist. restrs. and SS energy: 94.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1170.838281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1170.838281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.462775 (E_RNA) where: Base-Base interactions energy: -830.212 where: short stacking energy: -376.738 Base-Backbone interact. energy: 2.698 local terms energy: -462.948406 where: bonds (distance) C4'-P energy: -109.754 bonds (distance) P-C4' energy: -87.846 flat angles C4'-P-C4' energy: -122.025 flat angles P-C4'-P energy: -53.315 tors. eta vs tors. theta energy: -90.009 Dist. restrs. and SS energy: 119.624 (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: 365 Temperature: 0.900000 Total energy: -2209.155835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.155835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.056508 (E_RNA) where: Base-Base interactions energy: -1549.435 where: short stacking energy: -691.263 Base-Backbone interact. energy: 0.667 local terms energy: -738.288393 where: bonds (distance) C4'-P energy: -140.539 bonds (distance) P-C4' energy: -131.267 flat angles C4'-P-C4' energy: -164.870 flat angles P-C4'-P energy: -102.809 tors. eta vs tors. theta energy: -198.804 Dist. restrs. and SS energy: 77.901 (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: 1 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -2157.744945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.744945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.090143 (E_RNA) where: Base-Base interactions energy: -1503.394 where: short stacking energy: -682.757 Base-Backbone interact. energy: -2.434 local terms energy: -735.262045 where: bonds (distance) C4'-P energy: -136.354 bonds (distance) P-C4' energy: -144.947 flat angles C4'-P-C4' energy: -151.438 flat angles P-C4'-P energy: -91.273 tors. eta vs tors. theta energy: -211.250 Dist. restrs. and SS energy: 83.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -1950.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.278207 (E_RNA) where: Base-Base interactions energy: -1368.706 where: short stacking energy: -616.514 Base-Backbone interact. energy: 2.519 local terms energy: -681.091465 where: bonds (distance) C4'-P energy: -131.138 bonds (distance) P-C4' energy: -150.409 flat angles C4'-P-C4' energy: -136.180 flat angles P-C4'-P energy: -89.248 tors. eta vs tors. theta energy: -174.115 Dist. restrs. and SS energy: 96.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -1849.324681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.324681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.798545 (E_RNA) where: Base-Base interactions energy: -1291.136 where: short stacking energy: -609.533 Base-Backbone interact. energy: 0.425 local terms energy: -649.088080 where: bonds (distance) C4'-P energy: -120.116 bonds (distance) P-C4' energy: -129.013 flat angles C4'-P-C4' energy: -137.919 flat angles P-C4'-P energy: -89.103 tors. eta vs tors. theta energy: -172.937 Dist. restrs. and SS energy: 90.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -1694.202072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.202072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.930988 (E_RNA) where: Base-Base interactions energy: -1199.139 where: short stacking energy: -537.138 Base-Backbone interact. energy: -0.311 local terms energy: -585.481466 where: bonds (distance) C4'-P energy: -120.833 bonds (distance) P-C4' energy: -113.228 flat angles C4'-P-C4' energy: -119.515 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -150.518 Dist. restrs. and SS energy: 90.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -1605.454283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.454283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.987029 (E_RNA) where: Base-Base interactions energy: -1110.401 where: short stacking energy: -533.583 Base-Backbone interact. energy: 3.917 local terms energy: -585.502835 where: bonds (distance) C4'-P energy: -125.690 bonds (distance) P-C4' energy: -108.787 flat angles C4'-P-C4' energy: -130.643 flat angles P-C4'-P energy: -85.615 tors. eta vs tors. theta energy: -134.769 Dist. restrs. and SS energy: 86.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -1387.802577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1387.802577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.013099 (E_RNA) where: Base-Base interactions energy: -932.871 where: short stacking energy: -431.379 Base-Backbone interact. energy: 3.096 local terms energy: -550.237758 where: bonds (distance) C4'-P energy: -124.669 bonds (distance) P-C4' energy: -131.619 flat angles C4'-P-C4' energy: -102.930 flat angles P-C4'-P energy: -86.193 tors. eta vs tors. theta energy: -104.826 Dist. restrs. and SS energy: 92.211 (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: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1139.639518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.639518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.437032 (E_RNA) where: Base-Base interactions energy: -808.421 where: short stacking energy: -361.606 Base-Backbone interact. energy: 5.053 local terms energy: -455.068612 where: bonds (distance) C4'-P energy: -110.061 bonds (distance) P-C4' energy: -118.097 flat angles C4'-P-C4' energy: -98.087 flat angles P-C4'-P energy: -62.161 tors. eta vs tors. theta energy: -66.662 Dist. restrs. and SS energy: 118.798 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2189.042679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.042679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.547138 (E_RNA) where: Base-Base interactions energy: -1524.665 where: short stacking energy: -682.606 Base-Backbone interact. energy: -1.489 local terms energy: -739.392946 where: bonds (distance) C4'-P energy: -144.971 bonds (distance) P-C4' energy: -130.560 flat angles C4'-P-C4' energy: -152.364 flat angles P-C4'-P energy: -111.013 tors. eta vs tors. theta energy: -200.485 Dist. restrs. and SS energy: 76.504 (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: 1 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -2129.158937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.158937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.771146 (E_RNA) where: Base-Base interactions energy: -1486.546 where: short stacking energy: -658.425 Base-Backbone interact. energy: -2.587 local terms energy: -728.638596 where: bonds (distance) C4'-P energy: -145.072 bonds (distance) P-C4' energy: -136.792 flat angles C4'-P-C4' energy: -152.108 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -200.356 Dist. restrs. and SS energy: 88.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -1949.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.936500 (E_RNA) where: Base-Base interactions energy: -1368.830 where: short stacking energy: -644.227 Base-Backbone interact. energy: -1.409 local terms energy: -668.697351 where: bonds (distance) C4'-P energy: -122.522 bonds (distance) P-C4' energy: -134.601 flat angles C4'-P-C4' energy: -147.916 flat angles P-C4'-P energy: -90.664 tors. eta vs tors. theta energy: -172.994 Dist. restrs. and SS energy: 89.640 (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: 6 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -1817.661219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.661219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.930815 (E_RNA) where: Base-Base interactions energy: -1271.542 where: short stacking energy: -588.342 Base-Backbone interact. energy: -2.861 local terms energy: -628.527563 where: bonds (distance) C4'-P energy: -122.968 bonds (distance) P-C4' energy: -124.600 flat angles C4'-P-C4' energy: -130.157 flat angles P-C4'-P energy: -81.047 tors. eta vs tors. theta energy: -169.757 Dist. restrs. and SS energy: 85.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -1647.430345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.430345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.241262 (E_RNA) where: Base-Base interactions energy: -1138.762 where: short stacking energy: -501.219 Base-Backbone interact. energy: -4.138 local terms energy: -602.341015 where: bonds (distance) C4'-P energy: -126.968 bonds (distance) P-C4' energy: -132.512 flat angles C4'-P-C4' energy: -128.029 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -129.824 Dist. restrs. and SS energy: 97.811 (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: 2 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -1554.864007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.864007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.367900 (E_RNA) where: Base-Base interactions energy: -1113.342 where: short stacking energy: -481.024 Base-Backbone interact. energy: -3.343 local terms energy: -533.682701 where: bonds (distance) C4'-P energy: -104.599 bonds (distance) P-C4' energy: -112.598 flat angles C4'-P-C4' energy: -110.882 flat angles P-C4'-P energy: -80.652 tors. eta vs tors. theta energy: -124.952 Dist. restrs. and SS energy: 95.504 (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: 4 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -1383.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1383.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.877378 (E_RNA) where: Base-Base interactions energy: -949.417 where: short stacking energy: -435.615 Base-Backbone interact. energy: -2.820 local terms energy: -528.640071 where: bonds (distance) C4'-P energy: -105.796 bonds (distance) P-C4' energy: -136.096 flat angles C4'-P-C4' energy: -118.650 flat angles P-C4'-P energy: -67.513 tors. eta vs tors. theta energy: -100.584 Dist. restrs. and SS energy: 97.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1136.881395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.881395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.731287 (E_RNA) where: Base-Base interactions energy: -792.111 where: short stacking energy: -341.099 Base-Backbone interact. energy: -0.655 local terms energy: -460.965155 where: bonds (distance) C4'-P energy: -96.492 bonds (distance) P-C4' energy: -136.883 flat angles C4'-P-C4' energy: -102.982 flat angles P-C4'-P energy: -67.917 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 116.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2224.745805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.745805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.116682 (E_RNA) where: Base-Base interactions energy: -1560.568 where: short stacking energy: -688.929 Base-Backbone interact. energy: -2.991 local terms energy: -738.557431 where: bonds (distance) C4'-P energy: -137.132 bonds (distance) P-C4' energy: -147.349 flat angles C4'-P-C4' energy: -152.612 flat angles P-C4'-P energy: -98.404 tors. eta vs tors. theta energy: -203.060 Dist. restrs. and SS energy: 77.371 (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: 1 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -2111.672381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.672381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.617341 (E_RNA) where: Base-Base interactions energy: -1482.346 where: short stacking energy: -655.318 Base-Backbone interact. energy: -3.160 local terms energy: -719.111075 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -134.487 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -101.970 tors. eta vs tors. theta energy: -201.250 Dist. restrs. and SS energy: 92.945 (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: 5 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -1920.916885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.916885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.142448 (E_RNA) where: Base-Base interactions energy: -1348.892 where: short stacking energy: -607.208 Base-Backbone interact. energy: -2.596 local terms energy: -656.654080 where: bonds (distance) C4'-P energy: -137.888 bonds (distance) P-C4' energy: -121.183 flat angles C4'-P-C4' energy: -142.015 flat angles P-C4'-P energy: -86.751 tors. eta vs tors. theta energy: -168.818 Dist. restrs. and SS energy: 87.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -1860.276061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.276061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.231764 (E_RNA) where: Base-Base interactions energy: -1299.881 where: short stacking energy: -576.497 Base-Backbone interact. energy: -2.238 local terms energy: -634.112127 where: bonds (distance) C4'-P energy: -127.394 bonds (distance) P-C4' energy: -136.729 flat angles C4'-P-C4' energy: -141.217 flat angles P-C4'-P energy: -76.223 tors. eta vs tors. theta energy: -152.549 Dist. restrs. and SS energy: 75.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -1647.778818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.778818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.276204 (E_RNA) where: Base-Base interactions energy: -1140.478 where: short stacking energy: -523.858 Base-Backbone interact. energy: 0.185 local terms energy: -604.983619 where: bonds (distance) C4'-P energy: -124.437 bonds (distance) P-C4' energy: -118.034 flat angles C4'-P-C4' energy: -140.383 flat angles P-C4'-P energy: -81.193 tors. eta vs tors. theta energy: -140.937 Dist. restrs. and SS energy: 97.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -1562.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.192272 (E_RNA) where: Base-Base interactions energy: -1075.599 where: short stacking energy: -484.041 Base-Backbone interact. energy: -4.664 local terms energy: -575.929194 where: bonds (distance) C4'-P energy: -109.975 bonds (distance) P-C4' energy: -126.225 flat angles C4'-P-C4' energy: -136.479 flat angles P-C4'-P energy: -75.141 tors. eta vs tors. theta energy: -128.110 Dist. restrs. and SS energy: 93.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -1390.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1486.943434 (E_RNA) where: Base-Base interactions energy: -995.180 where: short stacking energy: -475.407 Base-Backbone interact. energy: 8.975 local terms energy: -500.738159 where: bonds (distance) C4'-P energy: -86.821 bonds (distance) P-C4' energy: -97.216 flat angles C4'-P-C4' energy: -132.976 flat angles P-C4'-P energy: -63.947 tors. eta vs tors. theta energy: -119.778 Dist. restrs. and SS energy: 95.960 (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: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1147.827409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.827409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.766941 (E_RNA) where: Base-Base interactions energy: -776.950 where: short stacking energy: -327.946 Base-Backbone interact. energy: -2.047 local terms energy: -473.769586 where: bonds (distance) C4'-P energy: -103.438 bonds (distance) P-C4' energy: -117.483 flat angles C4'-P-C4' energy: -118.807 flat angles P-C4'-P energy: -65.653 tors. eta vs tors. theta energy: -68.388 Dist. restrs. and SS energy: 104.940 (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: 368 Temperature: 0.900000 Total energy: -2210.515710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.515710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.621583 (E_RNA) where: Base-Base interactions energy: -1558.023 where: short stacking energy: -707.197 Base-Backbone interact. energy: -3.405 local terms energy: -727.193721 where: bonds (distance) C4'-P energy: -130.664 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -163.228 flat angles P-C4'-P energy: -93.166 tors. eta vs tors. theta energy: -202.105 Dist. restrs. and SS energy: 78.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -2102.777146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.777146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.110445 (E_RNA) where: Base-Base interactions energy: -1504.773 where: short stacking energy: -694.039 Base-Backbone interact. energy: -4.067 local terms energy: -680.269835 where: bonds (distance) C4'-P energy: -123.094 bonds (distance) P-C4' energy: -125.996 flat angles C4'-P-C4' energy: -145.442 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -196.746 Dist. restrs. and SS energy: 86.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -1886.528619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.528619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.910542 (E_RNA) where: Base-Base interactions energy: -1300.237 where: short stacking energy: -589.745 Base-Backbone interact. energy: -3.800 local terms energy: -659.873890 where: bonds (distance) C4'-P energy: -119.941 bonds (distance) P-C4' energy: -135.301 flat angles C4'-P-C4' energy: -132.556 flat angles P-C4'-P energy: -99.090 tors. eta vs tors. theta energy: -172.986 Dist. restrs. and SS energy: 77.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -1872.696891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.696891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.187812 (E_RNA) where: Base-Base interactions energy: -1326.028 where: short stacking energy: -596.920 Base-Backbone interact. energy: 2.629 local terms energy: -634.788738 where: bonds (distance) C4'-P energy: -128.786 bonds (distance) P-C4' energy: -125.584 flat angles C4'-P-C4' energy: -125.169 flat angles P-C4'-P energy: -83.739 tors. eta vs tors. theta energy: -171.511 Dist. restrs. and SS energy: 85.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -1670.788590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.788590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.139933 (E_RNA) where: Base-Base interactions energy: -1165.124 where: short stacking energy: -496.634 Base-Backbone interact. energy: 4.588 local terms energy: -591.603957 where: bonds (distance) C4'-P energy: -125.563 bonds (distance) P-C4' energy: -108.317 flat angles C4'-P-C4' energy: -128.836 flat angles P-C4'-P energy: -85.323 tors. eta vs tors. theta energy: -143.565 Dist. restrs. and SS energy: 81.351 (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: 2 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -1532.571549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.571549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.956863 (E_RNA) where: Base-Base interactions energy: -1046.533 where: short stacking energy: -462.449 Base-Backbone interact. energy: -1.274 local terms energy: -565.150548 where: bonds (distance) C4'-P energy: -115.953 bonds (distance) P-C4' energy: -112.932 flat angles C4'-P-C4' energy: -115.718 flat angles P-C4'-P energy: -81.251 tors. eta vs tors. theta energy: -139.297 Dist. restrs. and SS energy: 80.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -1419.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.457273 (E_RNA) where: Base-Base interactions energy: -992.136 where: short stacking energy: -434.079 Base-Backbone interact. energy: 2.014 local terms energy: -511.335081 where: bonds (distance) C4'-P energy: -109.298 bonds (distance) P-C4' energy: -116.119 flat angles C4'-P-C4' energy: -99.317 flat angles P-C4'-P energy: -76.358 tors. eta vs tors. theta energy: -110.244 Dist. restrs. and SS energy: 81.631 (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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1208.883711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.883711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.877621 (E_RNA) where: Base-Base interactions energy: -844.486 where: short stacking energy: -397.213 Base-Backbone interact. energy: 0.990 local terms energy: -457.381920 where: bonds (distance) C4'-P energy: -116.635 bonds (distance) P-C4' energy: -102.063 flat angles C4'-P-C4' energy: -99.611 flat angles P-C4'-P energy: -57.987 tors. eta vs tors. theta energy: -81.087 Dist. restrs. and SS energy: 91.994 (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: 369 Temperature: 0.900000 Total energy: -2200.403961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.403961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.385533 (E_RNA) where: Base-Base interactions energy: -1562.850 where: short stacking energy: -673.542 Base-Backbone interact. energy: -2.585 local terms energy: -707.951367 where: bonds (distance) C4'-P energy: -138.020 bonds (distance) P-C4' energy: -145.481 flat angles C4'-P-C4' energy: -148.232 flat angles P-C4'-P energy: -77.289 tors. eta vs tors. theta energy: -198.929 Dist. restrs. and SS energy: 72.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -2100.660501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.660501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.840008 (E_RNA) where: Base-Base interactions energy: -1486.056 where: short stacking energy: -635.227 Base-Backbone interact. energy: -0.803 local terms energy: -693.980139 where: bonds (distance) C4'-P energy: -125.148 bonds (distance) P-C4' energy: -142.403 flat angles C4'-P-C4' energy: -138.107 flat angles P-C4'-P energy: -97.135 tors. eta vs tors. theta energy: -191.187 Dist. restrs. and SS energy: 80.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -1933.656883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.656883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.950656 (E_RNA) where: Base-Base interactions energy: -1338.855 where: short stacking energy: -589.329 Base-Backbone interact. energy: -3.868 local terms energy: -669.228614 where: bonds (distance) C4'-P energy: -159.299 bonds (distance) P-C4' energy: -128.650 flat angles C4'-P-C4' energy: -137.629 flat angles P-C4'-P energy: -77.962 tors. eta vs tors. theta energy: -165.690 Dist. restrs. and SS energy: 78.294 (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: 5 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -1859.971510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.971510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.245905 (E_RNA) where: Base-Base interactions energy: -1314.264 where: short stacking energy: -589.954 Base-Backbone interact. energy: -1.414 local terms energy: -634.568130 where: bonds (distance) C4'-P energy: -127.721 bonds (distance) P-C4' energy: -126.169 flat angles C4'-P-C4' energy: -130.779 flat angles P-C4'-P energy: -75.239 tors. eta vs tors. theta energy: -174.659 Dist. restrs. and SS energy: 90.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -1723.643986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.643986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.577653 (E_RNA) where: Base-Base interactions energy: -1188.843 where: short stacking energy: -526.502 Base-Backbone interact. energy: -4.294 local terms energy: -621.440391 where: bonds (distance) C4'-P energy: -130.631 bonds (distance) P-C4' energy: -134.888 flat angles C4'-P-C4' energy: -130.604 flat angles P-C4'-P energy: -80.230 tors. eta vs tors. theta energy: -145.087 Dist. restrs. and SS energy: 90.934 (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: 369 Temperature: 1.221429 Total energy: -1515.662449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.662449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.448925 (E_RNA) where: Base-Base interactions energy: -1063.547 where: short stacking energy: -494.548 Base-Backbone interact. energy: 2.935 local terms energy: -548.836845 where: bonds (distance) C4'-P energy: -112.334 bonds (distance) P-C4' energy: -104.827 flat angles C4'-P-C4' energy: -122.867 flat angles P-C4'-P energy: -86.285 tors. eta vs tors. theta energy: -122.524 Dist. restrs. and SS energy: 93.786 (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: 4 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -1450.091952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.091952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.981946 (E_RNA) where: Base-Base interactions energy: -978.284 where: short stacking energy: -455.352 Base-Backbone interact. energy: 1.552 local terms energy: -562.250125 where: bonds (distance) C4'-P energy: -109.303 bonds (distance) P-C4' energy: -124.422 flat angles C4'-P-C4' energy: -132.424 flat angles P-C4'-P energy: -57.749 tors. eta vs tors. theta energy: -138.352 Dist. restrs. and SS energy: 88.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1154.296418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.296418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.475566 (E_RNA) where: Base-Base interactions energy: -818.904 where: short stacking energy: -379.648 Base-Backbone interact. energy: 0.565 local terms energy: -436.136420 where: bonds (distance) C4'-P energy: -110.863 bonds (distance) P-C4' energy: -86.459 flat angles C4'-P-C4' energy: -114.480 flat angles P-C4'-P energy: -57.149 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 100.179 (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: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2206.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.867720 (E_RNA) where: Base-Base interactions energy: -1562.557 where: short stacking energy: -699.014 Base-Backbone interact. energy: 0.394 local terms energy: -727.704736 where: bonds (distance) C4'-P energy: -139.140 bonds (distance) P-C4' energy: -145.671 flat angles C4'-P-C4' energy: -161.354 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -196.231 Dist. restrs. and SS energy: 83.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -2126.496669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.496669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.225802 (E_RNA) where: Base-Base interactions energy: -1504.780 where: short stacking energy: -706.274 Base-Backbone interact. energy: -1.305 local terms energy: -720.140549 where: bonds (distance) C4'-P energy: -126.795 bonds (distance) P-C4' energy: -138.308 flat angles C4'-P-C4' energy: -140.802 flat angles P-C4'-P energy: -107.965 tors. eta vs tors. theta energy: -206.270 Dist. restrs. and SS energy: 99.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -1907.345224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.345224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.420090 (E_RNA) where: Base-Base interactions energy: -1321.796 where: short stacking energy: -609.583 Base-Backbone interact. energy: -3.299 local terms energy: -658.324982 where: bonds (distance) C4'-P energy: -131.142 bonds (distance) P-C4' energy: -125.473 flat angles C4'-P-C4' energy: -146.860 flat angles P-C4'-P energy: -82.833 tors. eta vs tors. theta energy: -172.016 Dist. restrs. and SS energy: 76.075 (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: 5 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -1869.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.919812 (E_RNA) where: Base-Base interactions energy: -1309.585 where: short stacking energy: -596.369 Base-Backbone interact. energy: -1.406 local terms energy: -637.929326 where: bonds (distance) C4'-P energy: -111.340 bonds (distance) P-C4' energy: -127.502 flat angles C4'-P-C4' energy: -130.067 flat angles P-C4'-P energy: -91.580 tors. eta vs tors. theta energy: -177.439 Dist. restrs. and SS energy: 79.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -1684.315091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.315091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.593522 (E_RNA) where: Base-Base interactions energy: -1173.848 where: short stacking energy: -515.056 Base-Backbone interact. energy: -3.010 local terms energy: -593.735184 where: bonds (distance) C4'-P energy: -112.448 bonds (distance) P-C4' energy: -127.301 flat angles C4'-P-C4' energy: -134.508 flat angles P-C4'-P energy: -85.032 tors. eta vs tors. theta energy: -134.446 Dist. restrs. and SS energy: 86.278 (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: 2 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -1527.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.959593 (E_RNA) where: Base-Base interactions energy: -1096.766 where: short stacking energy: -501.569 Base-Backbone interact. energy: -2.836 local terms energy: -509.357055 where: bonds (distance) C4'-P energy: -100.987 bonds (distance) P-C4' energy: -121.428 flat angles C4'-P-C4' energy: -109.865 flat angles P-C4'-P energy: -57.470 tors. eta vs tors. theta energy: -119.607 Dist. restrs. and SS energy: 81.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -1446.280908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.280908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.128731 (E_RNA) where: Base-Base interactions energy: -1006.390 where: short stacking energy: -435.483 Base-Backbone interact. energy: -1.490 local terms energy: -534.248526 where: bonds (distance) C4'-P energy: -116.077 bonds (distance) P-C4' energy: -116.817 flat angles C4'-P-C4' energy: -122.087 flat angles P-C4'-P energy: -64.884 tors. eta vs tors. theta energy: -114.384 Dist. restrs. and SS energy: 95.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1100.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.426195 (E_RNA) where: Base-Base interactions energy: -761.725 where: short stacking energy: -339.910 Base-Backbone interact. energy: 5.121 local terms energy: -449.822014 where: bonds (distance) C4'-P energy: -87.543 bonds (distance) P-C4' energy: -104.181 flat angles C4'-P-C4' energy: -91.780 flat angles P-C4'-P energy: -79.795 tors. eta vs tors. theta energy: -86.524 Dist. restrs. and SS energy: 106.191 (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: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2202.518399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.518399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.419344 (E_RNA) where: Base-Base interactions energy: -1538.045 where: short stacking energy: -684.296 Base-Backbone interact. energy: -1.224 local terms energy: -735.150613 where: bonds (distance) C4'-P energy: -150.964 bonds (distance) P-C4' energy: -141.308 flat angles C4'-P-C4' energy: -151.226 flat angles P-C4'-P energy: -93.588 tors. eta vs tors. theta energy: -198.065 Dist. restrs. and SS energy: 71.901 (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: 1 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -2169.404623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.404623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.264464 (E_RNA) where: Base-Base interactions energy: -1515.100 where: short stacking energy: -686.642 Base-Backbone interact. energy: 0.233 local terms energy: -739.397109 where: bonds (distance) C4'-P energy: -127.425 bonds (distance) P-C4' energy: -148.375 flat angles C4'-P-C4' energy: -145.419 flat angles P-C4'-P energy: -107.334 tors. eta vs tors. theta energy: -210.845 Dist. restrs. and SS energy: 84.860 (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: 371 Temperature: 1.028571 Total energy: -1940.034664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.034664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.626424 (E_RNA) where: Base-Base interactions energy: -1357.916 where: short stacking energy: -614.193 Base-Backbone interact. energy: -1.940 local terms energy: -659.770144 where: bonds (distance) C4'-P energy: -128.154 bonds (distance) P-C4' energy: -136.086 flat angles C4'-P-C4' energy: -146.103 flat angles P-C4'-P energy: -76.884 tors. eta vs tors. theta energy: -172.543 Dist. restrs. and SS energy: 79.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -1792.650122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.650122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.974665 (E_RNA) where: Base-Base interactions energy: -1267.507 where: short stacking energy: -587.587 Base-Backbone interact. energy: -3.054 local terms energy: -612.413318 where: bonds (distance) C4'-P energy: -125.006 bonds (distance) P-C4' energy: -119.059 flat angles C4'-P-C4' energy: -128.788 flat angles P-C4'-P energy: -77.640 tors. eta vs tors. theta energy: -161.920 Dist. restrs. and SS energy: 90.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -1718.591715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.591715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.042460 (E_RNA) where: Base-Base interactions energy: -1210.101 where: short stacking energy: -521.754 Base-Backbone interact. energy: -0.131 local terms energy: -596.810397 where: bonds (distance) C4'-P energy: -110.089 bonds (distance) P-C4' energy: -100.403 flat angles C4'-P-C4' energy: -145.801 flat angles P-C4'-P energy: -93.635 tors. eta vs tors. theta energy: -146.883 Dist. restrs. and SS energy: 88.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -1574.109402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.109402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.718252 (E_RNA) where: Base-Base interactions energy: -1120.861 where: short stacking energy: -502.063 Base-Backbone interact. energy: 2.140 local terms energy: -535.997289 where: bonds (distance) C4'-P energy: -130.786 bonds (distance) P-C4' energy: -105.108 flat angles C4'-P-C4' energy: -120.396 flat angles P-C4'-P energy: -69.304 tors. eta vs tors. theta energy: -110.403 Dist. restrs. and SS energy: 80.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -1516.872363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.872363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.922208 (E_RNA) where: Base-Base interactions energy: -1086.571 where: short stacking energy: -502.599 Base-Backbone interact. energy: -3.214 local terms energy: -521.137936 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -104.144 flat angles C4'-P-C4' energy: -129.529 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -142.686 Dist. restrs. and SS energy: 94.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1172.378580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.378580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1277.856212 (E_RNA) where: Base-Base interactions energy: -819.357 where: short stacking energy: -372.364 Base-Backbone interact. energy: 3.803 local terms energy: -462.302133 where: bonds (distance) C4'-P energy: -101.907 bonds (distance) P-C4' energy: -118.989 flat angles C4'-P-C4' energy: -91.355 flat angles P-C4'-P energy: -72.215 tors. eta vs tors. theta energy: -77.836 Dist. restrs. and SS energy: 105.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2196.206254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.206254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.028596 (E_RNA) where: Base-Base interactions energy: -1553.313 where: short stacking energy: -697.574 Base-Backbone interact. energy: -2.759 local terms energy: -721.957110 where: bonds (distance) C4'-P energy: -140.591 bonds (distance) P-C4' energy: -139.468 flat angles C4'-P-C4' energy: -151.315 flat angles P-C4'-P energy: -90.783 tors. eta vs tors. theta energy: -199.800 Dist. restrs. and SS energy: 81.822 (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: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -2171.451579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.451579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.040718 (E_RNA) where: Base-Base interactions energy: -1528.421 where: short stacking energy: -680.097 Base-Backbone interact. energy: -1.069 local terms energy: -730.550253 where: bonds (distance) C4'-P energy: -127.399 bonds (distance) P-C4' energy: -130.307 flat angles C4'-P-C4' energy: -153.846 flat angles P-C4'-P energy: -109.255 tors. eta vs tors. theta energy: -209.744 Dist. restrs. and SS energy: 88.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -1953.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.963611 (E_RNA) where: Base-Base interactions energy: -1357.482 where: short stacking energy: -615.579 Base-Backbone interact. energy: -4.416 local terms energy: -675.065049 where: bonds (distance) C4'-P energy: -120.920 bonds (distance) P-C4' energy: -139.386 flat angles C4'-P-C4' energy: -149.112 flat angles P-C4'-P energy: -90.174 tors. eta vs tors. theta energy: -175.472 Dist. restrs. and SS energy: 83.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -1852.400673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.400673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.262993 (E_RNA) where: Base-Base interactions energy: -1270.101 where: short stacking energy: -600.215 Base-Backbone interact. energy: 0.578 local terms energy: -658.740541 where: bonds (distance) C4'-P energy: -130.387 bonds (distance) P-C4' energy: -140.615 flat angles C4'-P-C4' energy: -139.868 flat angles P-C4'-P energy: -76.305 tors. eta vs tors. theta energy: -171.565 Dist. restrs. and SS energy: 75.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -1717.200630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.200630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.767182 (E_RNA) where: Base-Base interactions energy: -1227.240 where: short stacking energy: -531.943 Base-Backbone interact. energy: -4.150 local terms energy: -575.377764 where: bonds (distance) C4'-P energy: -111.041 bonds (distance) P-C4' energy: -114.748 flat angles C4'-P-C4' energy: -126.403 flat angles P-C4'-P energy: -78.468 tors. eta vs tors. theta energy: -144.718 Dist. restrs. and SS energy: 89.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -1538.469576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.469576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.968675 (E_RNA) where: Base-Base interactions energy: -1120.149 where: short stacking energy: -511.569 Base-Backbone interact. energy: 4.332 local terms energy: -511.151576 where: bonds (distance) C4'-P energy: -100.981 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -109.271 flat angles P-C4'-P energy: -69.367 tors. eta vs tors. theta energy: -119.000 Dist. restrs. and SS energy: 88.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -1501.166053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.166053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.310929 (E_RNA) where: Base-Base interactions energy: -1021.169 where: short stacking energy: -483.241 Base-Backbone interact. energy: -2.659 local terms energy: -565.482963 where: bonds (distance) C4'-P energy: -114.609 bonds (distance) P-C4' energy: -99.859 flat angles C4'-P-C4' energy: -141.070 flat angles P-C4'-P energy: -74.148 tors. eta vs tors. theta energy: -135.797 Dist. restrs. and SS energy: 88.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1081.947217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.947217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.495455 (E_RNA) where: Base-Base interactions energy: -734.316 where: short stacking energy: -350.928 Base-Backbone interact. energy: 0.244 local terms energy: -459.423352 where: bonds (distance) C4'-P energy: -98.428 bonds (distance) P-C4' energy: -101.067 flat angles C4'-P-C4' energy: -111.626 flat angles P-C4'-P energy: -65.715 tors. eta vs tors. theta energy: -82.587 Dist. restrs. and SS energy: 111.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2233.195764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.195764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.415237 (E_RNA) where: Base-Base interactions energy: -1570.139 where: short stacking energy: -706.372 Base-Backbone interact. energy: 0.122 local terms energy: -744.397921 where: bonds (distance) C4'-P energy: -136.499 bonds (distance) P-C4' energy: -144.120 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -109.202 tors. eta vs tors. theta energy: -202.532 Dist. restrs. and SS energy: 81.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -2164.222181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.222181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.277819 (E_RNA) where: Base-Base interactions energy: -1518.698 where: short stacking energy: -688.254 Base-Backbone interact. energy: -0.671 local terms energy: -730.908902 where: bonds (distance) C4'-P energy: -131.212 bonds (distance) P-C4' energy: -148.274 flat angles C4'-P-C4' energy: -136.502 flat angles P-C4'-P energy: -97.556 tors. eta vs tors. theta energy: -217.365 Dist. restrs. and SS energy: 86.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -1954.195742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.195742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.532220 (E_RNA) where: Base-Base interactions energy: -1375.143 where: short stacking energy: -631.105 Base-Backbone interact. energy: -1.890 local terms energy: -658.499305 where: bonds (distance) C4'-P energy: -125.958 bonds (distance) P-C4' energy: -116.312 flat angles C4'-P-C4' energy: -140.683 flat angles P-C4'-P energy: -96.170 tors. eta vs tors. theta energy: -179.376 Dist. restrs. and SS energy: 81.336 (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: 5 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -1851.300117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.300117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.752364 (E_RNA) where: Base-Base interactions energy: -1285.753 where: short stacking energy: -594.033 Base-Backbone interact. energy: 1.219 local terms energy: -644.218572 where: bonds (distance) C4'-P energy: -126.731 bonds (distance) P-C4' energy: -127.315 flat angles C4'-P-C4' energy: -137.715 flat angles P-C4'-P energy: -77.806 tors. eta vs tors. theta energy: -174.652 Dist. restrs. and SS energy: 77.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -1717.258041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.258041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.973543 (E_RNA) where: Base-Base interactions energy: -1181.497 where: short stacking energy: -518.885 Base-Backbone interact. energy: -0.111 local terms energy: -636.365560 where: bonds (distance) C4'-P energy: -122.376 bonds (distance) P-C4' energy: -134.890 flat angles C4'-P-C4' energy: -137.668 flat angles P-C4'-P energy: -81.278 tors. eta vs tors. theta energy: -160.154 Dist. restrs. and SS energy: 100.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -1505.759473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.759473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.743065 (E_RNA) where: Base-Base interactions energy: -1030.516 where: short stacking energy: -460.238 Base-Backbone interact. energy: -0.591 local terms energy: -574.636028 where: bonds (distance) C4'-P energy: -114.163 bonds (distance) P-C4' energy: -124.482 flat angles C4'-P-C4' energy: -129.377 flat angles P-C4'-P energy: -74.100 tors. eta vs tors. theta energy: -132.514 Dist. restrs. and SS energy: 99.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -1469.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.157019 (E_RNA) where: Base-Base interactions energy: -1052.003 where: short stacking energy: -468.892 Base-Backbone interact. energy: -1.668 local terms energy: -507.485567 where: bonds (distance) C4'-P energy: -107.138 bonds (distance) P-C4' energy: -109.399 flat angles C4'-P-C4' energy: -114.290 flat angles P-C4'-P energy: -53.006 tors. eta vs tors. theta energy: -123.653 Dist. restrs. and SS energy: 91.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1167.930291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.930291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.732247 (E_RNA) where: Base-Base interactions energy: -769.453 where: short stacking energy: -356.646 Base-Backbone interact. energy: -0.166 local terms energy: -509.112846 where: bonds (distance) C4'-P energy: -133.094 bonds (distance) P-C4' energy: -122.511 flat angles C4'-P-C4' energy: -105.603 flat angles P-C4'-P energy: -61.682 tors. eta vs tors. theta energy: -86.223 Dist. restrs. and SS energy: 110.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2252.245767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.245767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.822481 (E_RNA) where: Base-Base interactions energy: -1590.105 where: short stacking energy: -710.805 Base-Backbone interact. energy: -4.496 local terms energy: -741.221284 where: bonds (distance) C4'-P energy: -131.660 bonds (distance) P-C4' energy: -149.445 flat angles C4'-P-C4' energy: -151.625 flat angles P-C4'-P energy: -103.284 tors. eta vs tors. theta energy: -205.207 Dist. restrs. and SS energy: 83.577 (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: 1 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -2173.317432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.317432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.512625 (E_RNA) where: Base-Base interactions energy: -1531.864 where: short stacking energy: -693.349 Base-Backbone interact. energy: -2.981 local terms energy: -729.667789 where: bonds (distance) C4'-P energy: -128.220 bonds (distance) P-C4' energy: -144.141 flat angles C4'-P-C4' energy: -157.220 flat angles P-C4'-P energy: -96.407 tors. eta vs tors. theta energy: -203.680 Dist. restrs. and SS energy: 91.195 (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: 6 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -1989.733999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.733999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.013033 (E_RNA) where: Base-Base interactions energy: -1427.887 where: short stacking energy: -638.061 Base-Backbone interact. energy: -3.432 local terms energy: -639.694767 where: bonds (distance) C4'-P energy: -123.012 bonds (distance) P-C4' energy: -109.297 flat angles C4'-P-C4' energy: -143.449 flat angles P-C4'-P energy: -81.908 tors. eta vs tors. theta energy: -182.029 Dist. restrs. and SS energy: 81.279 (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: 5 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -1852.631497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.631497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.109811 (E_RNA) where: Base-Base interactions energy: -1299.771 where: short stacking energy: -582.822 Base-Backbone interact. energy: -1.576 local terms energy: -638.762566 where: bonds (distance) C4'-P energy: -127.781 bonds (distance) P-C4' energy: -125.250 flat angles C4'-P-C4' energy: -146.282 flat angles P-C4'-P energy: -87.376 tors. eta vs tors. theta energy: -152.073 Dist. restrs. and SS energy: 87.478 (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: 8 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -1675.122658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.122658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.916491 (E_RNA) where: Base-Base interactions energy: -1177.348 where: short stacking energy: -516.536 Base-Backbone interact. energy: 8.022 local terms energy: -598.590735 where: bonds (distance) C4'-P energy: -144.095 bonds (distance) P-C4' energy: -110.837 flat angles C4'-P-C4' energy: -122.937 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -144.615 Dist. restrs. and SS energy: 92.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -1534.816820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.816820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.728467 (E_RNA) where: Base-Base interactions energy: -1041.302 where: short stacking energy: -478.368 Base-Backbone interact. energy: -1.439 local terms energy: -592.986840 where: bonds (distance) C4'-P energy: -128.888 bonds (distance) P-C4' energy: -120.781 flat angles C4'-P-C4' energy: -146.395 flat angles P-C4'-P energy: -78.965 tors. eta vs tors. theta energy: -117.958 Dist. restrs. and SS energy: 100.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -1460.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.182618 (E_RNA) where: Base-Base interactions energy: -1030.059 where: short stacking energy: -455.358 Base-Backbone interact. energy: -2.950 local terms energy: -515.173306 where: bonds (distance) C4'-P energy: -105.564 bonds (distance) P-C4' energy: -124.512 flat angles C4'-P-C4' energy: -100.391 flat angles P-C4'-P energy: -67.294 tors. eta vs tors. theta energy: -117.412 Dist. restrs. and SS energy: 87.956 (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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1211.265549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.265549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.807389 (E_RNA) where: Base-Base interactions energy: -847.535 where: short stacking energy: -386.075 Base-Backbone interact. energy: -1.768 local terms energy: -470.505003 where: bonds (distance) C4'-P energy: -96.207 bonds (distance) P-C4' energy: -109.124 flat angles C4'-P-C4' energy: -98.343 flat angles P-C4'-P energy: -77.483 tors. eta vs tors. theta energy: -89.349 Dist. restrs. and SS energy: 108.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2209.630659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.630659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.897081 (E_RNA) where: Base-Base interactions energy: -1559.141 where: short stacking energy: -714.034 Base-Backbone interact. energy: 0.367 local terms energy: -730.122538 where: bonds (distance) C4'-P energy: -125.965 bonds (distance) P-C4' energy: -136.569 flat angles C4'-P-C4' energy: -165.900 flat angles P-C4'-P energy: -98.753 tors. eta vs tors. theta energy: -202.936 Dist. restrs. and SS energy: 79.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -2176.464594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.464594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.644525 (E_RNA) where: Base-Base interactions energy: -1568.143 where: short stacking energy: -684.022 Base-Backbone interact. energy: -0.856 local terms energy: -697.645515 where: bonds (distance) C4'-P energy: -126.847 bonds (distance) P-C4' energy: -130.305 flat angles C4'-P-C4' energy: -132.048 flat angles P-C4'-P energy: -95.283 tors. eta vs tors. theta energy: -213.162 Dist. restrs. and SS energy: 90.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -2006.943311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.943311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.339142 (E_RNA) where: Base-Base interactions energy: -1427.235 where: short stacking energy: -636.250 Base-Backbone interact. energy: -1.852 local terms energy: -659.252141 where: bonds (distance) C4'-P energy: -123.403 bonds (distance) P-C4' energy: -135.831 flat angles C4'-P-C4' energy: -136.497 flat angles P-C4'-P energy: -79.898 tors. eta vs tors. theta energy: -183.624 Dist. restrs. and SS energy: 81.396 (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: 5 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -1820.061783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.061783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.152651 (E_RNA) where: Base-Base interactions energy: -1267.489 where: short stacking energy: -567.792 Base-Backbone interact. energy: -1.871 local terms energy: -636.792865 where: bonds (distance) C4'-P energy: -120.517 bonds (distance) P-C4' energy: -126.575 flat angles C4'-P-C4' energy: -153.953 flat angles P-C4'-P energy: -79.503 tors. eta vs tors. theta energy: -156.245 Dist. restrs. and SS energy: 86.091 (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: 8 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -1648.557273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.557273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.090319 (E_RNA) where: Base-Base interactions energy: -1158.307 where: short stacking energy: -498.423 Base-Backbone interact. energy: 0.780 local terms energy: -582.562915 where: bonds (distance) C4'-P energy: -119.465 bonds (distance) P-C4' energy: -129.390 flat angles C4'-P-C4' energy: -137.216 flat angles P-C4'-P energy: -61.303 tors. eta vs tors. theta energy: -135.189 Dist. restrs. and SS energy: 91.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -1523.911699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.911699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.848535 (E_RNA) where: Base-Base interactions energy: -1050.736 where: short stacking energy: -458.236 Base-Backbone interact. energy: 0.111 local terms energy: -566.223084 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -125.745 flat angles C4'-P-C4' energy: -123.138 flat angles P-C4'-P energy: -67.299 tors. eta vs tors. theta energy: -137.001 Dist. restrs. and SS energy: 92.937 (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: 2 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -1520.414630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.414630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.636008 (E_RNA) where: Base-Base interactions energy: -1078.714 where: short stacking energy: -476.287 Base-Backbone interact. energy: -0.710 local terms energy: -543.212014 where: bonds (distance) C4'-P energy: -94.946 bonds (distance) P-C4' energy: -127.814 flat angles C4'-P-C4' energy: -125.952 flat angles P-C4'-P energy: -78.253 tors. eta vs tors. theta energy: -116.248 Dist. restrs. and SS energy: 102.221 (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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1245.354945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.354945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.035587 (E_RNA) where: Base-Base interactions energy: -867.288 where: short stacking energy: -409.688 Base-Backbone interact. energy: 4.383 local terms energy: -491.130676 where: bonds (distance) C4'-P energy: -111.209 bonds (distance) P-C4' energy: -121.566 flat angles C4'-P-C4' energy: -110.375 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -95.733 Dist. restrs. and SS energy: 108.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2211.917323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.917323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.602574 (E_RNA) where: Base-Base interactions energy: -1554.103 where: short stacking energy: -709.439 Base-Backbone interact. energy: -1.780 local terms energy: -740.719111 where: bonds (distance) C4'-P energy: -134.992 bonds (distance) P-C4' energy: -145.614 flat angles C4'-P-C4' energy: -158.302 flat angles P-C4'-P energy: -96.660 tors. eta vs tors. theta energy: -205.152 Dist. restrs. and SS energy: 84.685 (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: 1 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -2177.227594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.227594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.234510 (E_RNA) where: Base-Base interactions energy: -1561.760 where: short stacking energy: -710.338 Base-Backbone interact. energy: 6.018 local terms energy: -715.492436 where: bonds (distance) C4'-P energy: -148.706 bonds (distance) P-C4' energy: -133.864 flat angles C4'-P-C4' energy: -129.691 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -209.644 Dist. restrs. and SS energy: 94.007 (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: 376 Temperature: 1.028571 Total energy: -1980.941934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.941934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.211517 (E_RNA) where: Base-Base interactions energy: -1365.062 where: short stacking energy: -622.433 Base-Backbone interact. energy: -5.705 local terms energy: -692.444388 where: bonds (distance) C4'-P energy: -142.635 bonds (distance) P-C4' energy: -130.174 flat angles C4'-P-C4' energy: -141.556 flat angles P-C4'-P energy: -94.401 tors. eta vs tors. theta energy: -183.678 Dist. restrs. and SS energy: 82.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -1811.942832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.942832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.508513 (E_RNA) where: Base-Base interactions energy: -1259.277 where: short stacking energy: -559.344 Base-Backbone interact. energy: -1.833 local terms energy: -635.398922 where: bonds (distance) C4'-P energy: -122.670 bonds (distance) P-C4' energy: -131.025 flat angles C4'-P-C4' energy: -137.843 flat angles P-C4'-P energy: -94.356 tors. eta vs tors. theta energy: -149.507 Dist. restrs. and SS energy: 84.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -1724.977110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.975329 (E_RNA) where: Base-Base interactions energy: -1213.797 where: short stacking energy: -541.871 Base-Backbone interact. energy: -3.101 local terms energy: -609.077561 where: bonds (distance) C4'-P energy: -109.952 bonds (distance) P-C4' energy: -124.238 flat angles C4'-P-C4' energy: -138.653 flat angles P-C4'-P energy: -76.789 tors. eta vs tors. theta energy: -159.445 Dist. restrs. and SS energy: 100.998 (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: 4 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -1464.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.849315 (E_RNA) where: Base-Base interactions energy: -987.702 where: short stacking energy: -465.256 Base-Backbone interact. energy: -2.860 local terms energy: -557.287312 where: bonds (distance) C4'-P energy: -117.267 bonds (distance) P-C4' energy: -112.922 flat angles C4'-P-C4' energy: -129.846 flat angles P-C4'-P energy: -68.389 tors. eta vs tors. theta energy: -128.863 Dist. restrs. and SS energy: 83.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -1479.397164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1479.397164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.439730 (E_RNA) where: Base-Base interactions energy: -1036.705 where: short stacking energy: -444.296 Base-Backbone interact. energy: -1.661 local terms energy: -536.073516 where: bonds (distance) C4'-P energy: -126.229 bonds (distance) P-C4' energy: -116.743 flat angles C4'-P-C4' energy: -111.104 flat angles P-C4'-P energy: -71.230 tors. eta vs tors. theta energy: -110.767 Dist. restrs. and SS energy: 95.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1282.508974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.508974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.418538 (E_RNA) where: Base-Base interactions energy: -883.554 where: short stacking energy: -398.372 Base-Backbone interact. energy: 1.079 local terms energy: -516.943294 where: bonds (distance) C4'-P energy: -103.801 bonds (distance) P-C4' energy: -114.752 flat angles C4'-P-C4' energy: -131.569 flat angles P-C4'-P energy: -77.190 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: 116.910 (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: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2216.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.937769 (E_RNA) where: Base-Base interactions energy: -1561.120 where: short stacking energy: -717.821 Base-Backbone interact. energy: -0.185 local terms energy: -736.632145 where: bonds (distance) C4'-P energy: -137.549 bonds (distance) P-C4' energy: -150.616 flat angles C4'-P-C4' energy: -142.330 flat angles P-C4'-P energy: -96.563 tors. eta vs tors. theta energy: -209.574 Dist. restrs. and SS energy: 81.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -2187.049813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.049813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.305935 (E_RNA) where: Base-Base interactions energy: -1550.395 where: short stacking energy: -700.629 Base-Backbone interact. energy: 1.442 local terms energy: -729.352389 where: bonds (distance) C4'-P energy: -138.020 bonds (distance) P-C4' energy: -148.398 flat angles C4'-P-C4' energy: -137.468 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -215.178 Dist. restrs. and SS energy: 91.256 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1985.113848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.113848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.234839 (E_RNA) where: Base-Base interactions energy: -1364.397 where: short stacking energy: -656.706 Base-Backbone interact. energy: -3.419 local terms energy: -705.418535 where: bonds (distance) C4'-P energy: -149.294 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -149.893 flat angles P-C4'-P energy: -90.233 tors. eta vs tors. theta energy: -181.259 Dist. restrs. and SS energy: 88.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -1805.475527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.475527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.419385 (E_RNA) where: Base-Base interactions energy: -1253.153 where: short stacking energy: -581.190 Base-Backbone interact. energy: -0.692 local terms energy: -638.574698 where: bonds (distance) C4'-P energy: -123.424 bonds (distance) P-C4' energy: -122.619 flat angles C4'-P-C4' energy: -135.304 flat angles P-C4'-P energy: -94.085 tors. eta vs tors. theta energy: -163.143 Dist. restrs. and SS energy: 86.944 (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: 5 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -1733.108633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.108633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.576603 (E_RNA) where: Base-Base interactions energy: -1224.826 where: short stacking energy: -553.992 Base-Backbone interact. energy: -3.107 local terms energy: -592.642836 where: bonds (distance) C4'-P energy: -117.283 bonds (distance) P-C4' energy: -104.827 flat angles C4'-P-C4' energy: -133.445 flat angles P-C4'-P energy: -87.938 tors. eta vs tors. theta energy: -149.150 Dist. restrs. and SS energy: 87.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -1549.971592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.971592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.282905 (E_RNA) where: Base-Base interactions energy: -1068.501 where: short stacking energy: -480.099 Base-Backbone interact. energy: -1.905 local terms energy: -570.876620 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -123.320 flat angles C4'-P-C4' energy: -133.171 flat angles P-C4'-P energy: -64.700 tors. eta vs tors. theta energy: -127.592 Dist. restrs. and SS energy: 91.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -1501.992536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.992536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.023629 (E_RNA) where: Base-Base interactions energy: -1061.418 where: short stacking energy: -463.058 Base-Backbone interact. energy: -0.741 local terms energy: -539.864529 where: bonds (distance) C4'-P energy: -96.627 bonds (distance) P-C4' energy: -120.981 flat angles C4'-P-C4' energy: -113.037 flat angles P-C4'-P energy: -85.641 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 100.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1176.393483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.393483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.872662 (E_RNA) where: Base-Base interactions energy: -800.885 where: short stacking energy: -353.867 Base-Backbone interact. energy: -2.356 local terms energy: -491.632145 where: bonds (distance) C4'-P energy: -106.073 bonds (distance) P-C4' energy: -122.254 flat angles C4'-P-C4' energy: -109.789 flat angles P-C4'-P energy: -70.076 tors. eta vs tors. theta energy: -83.440 Dist. restrs. and SS energy: 118.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2217.727593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.727593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.977134 (E_RNA) where: Base-Base interactions energy: -1572.109 where: short stacking energy: -720.674 Base-Backbone interact. energy: -0.487 local terms energy: -733.381139 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -139.670 flat angles C4'-P-C4' energy: -147.494 flat angles P-C4'-P energy: -107.535 tors. eta vs tors. theta energy: -207.653 Dist. restrs. and SS energy: 88.250 (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: 1 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -2140.812874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.812874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.211643 (E_RNA) where: Base-Base interactions energy: -1516.361 where: short stacking energy: -692.767 Base-Backbone interact. energy: -1.323 local terms energy: -716.527645 where: bonds (distance) C4'-P energy: -141.564 bonds (distance) P-C4' energy: -114.752 flat angles C4'-P-C4' energy: -149.271 flat angles P-C4'-P energy: -99.931 tors. eta vs tors. theta energy: -211.009 Dist. restrs. and SS energy: 93.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -1970.343202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.343202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.979477 (E_RNA) where: Base-Base interactions energy: -1421.454 where: short stacking energy: -662.758 Base-Backbone interact. energy: -0.890 local terms energy: -646.635974 where: bonds (distance) C4'-P energy: -103.439 bonds (distance) P-C4' energy: -125.522 flat angles C4'-P-C4' energy: -147.532 flat angles P-C4'-P energy: -93.365 tors. eta vs tors. theta energy: -176.778 Dist. restrs. and SS energy: 98.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -1769.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.318790 (E_RNA) where: Base-Base interactions energy: -1202.631 where: short stacking energy: -543.295 Base-Backbone interact. energy: 1.017 local terms energy: -662.704397 where: bonds (distance) C4'-P energy: -139.827 bonds (distance) P-C4' energy: -132.488 flat angles C4'-P-C4' energy: -146.093 flat angles P-C4'-P energy: -87.130 tors. eta vs tors. theta energy: -157.166 Dist. restrs. and SS energy: 94.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -1761.629701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.629701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.055318 (E_RNA) where: Base-Base interactions energy: -1246.595 where: short stacking energy: -589.956 Base-Backbone interact. energy: -0.925 local terms energy: -607.534778 where: bonds (distance) C4'-P energy: -134.269 bonds (distance) P-C4' energy: -120.508 flat angles C4'-P-C4' energy: -122.929 flat angles P-C4'-P energy: -58.847 tors. eta vs tors. theta energy: -170.981 Dist. restrs. and SS energy: 93.426 (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: 4 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -1483.653489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.653489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.012340 (E_RNA) where: Base-Base interactions energy: -1012.207 where: short stacking energy: -489.522 Base-Backbone interact. energy: -1.543 local terms energy: -555.263111 where: bonds (distance) C4'-P energy: -108.746 bonds (distance) P-C4' energy: -113.603 flat angles C4'-P-C4' energy: -126.710 flat angles P-C4'-P energy: -66.907 tors. eta vs tors. theta energy: -139.297 Dist. restrs. and SS energy: 85.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -1483.462058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.462058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.289872 (E_RNA) where: Base-Base interactions energy: -1045.928 where: short stacking energy: -470.421 Base-Backbone interact. energy: 0.747 local terms energy: -533.109001 where: bonds (distance) C4'-P energy: -116.872 bonds (distance) P-C4' energy: -113.553 flat angles C4'-P-C4' energy: -112.125 flat angles P-C4'-P energy: -86.093 tors. eta vs tors. theta energy: -104.465 Dist. restrs. and SS energy: 94.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1160.821604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.821604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.653666 (E_RNA) where: Base-Base interactions energy: -832.337 where: short stacking energy: -382.654 Base-Backbone interact. energy: 0.693 local terms energy: -431.009699 where: bonds (distance) C4'-P energy: -91.894 bonds (distance) P-C4' energy: -106.399 flat angles C4'-P-C4' energy: -102.638 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -87.791 Dist. restrs. and SS energy: 101.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2235.625406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.625406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.536821 (E_RNA) where: Base-Base interactions energy: -1550.933 where: short stacking energy: -714.625 Base-Backbone interact. energy: -3.667 local terms energy: -757.936414 where: bonds (distance) C4'-P energy: -126.367 bonds (distance) P-C4' energy: -140.657 flat angles C4'-P-C4' energy: -168.320 flat angles P-C4'-P energy: -104.618 tors. eta vs tors. theta energy: -217.974 Dist. restrs. and SS energy: 76.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -2139.803622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.803622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.172475 (E_RNA) where: Base-Base interactions energy: -1495.848 where: short stacking energy: -683.048 Base-Backbone interact. energy: -2.178 local terms energy: -735.146936 where: bonds (distance) C4'-P energy: -141.577 bonds (distance) P-C4' energy: -132.814 flat angles C4'-P-C4' energy: -164.432 flat angles P-C4'-P energy: -101.944 tors. eta vs tors. theta energy: -194.380 Dist. restrs. and SS energy: 93.369 (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: 6 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -1938.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.773331 (E_RNA) where: Base-Base interactions energy: -1360.725 where: short stacking energy: -622.544 Base-Backbone interact. energy: -1.985 local terms energy: -664.063055 where: bonds (distance) C4'-P energy: -118.327 bonds (distance) P-C4' energy: -125.241 flat angles C4'-P-C4' energy: -149.024 flat angles P-C4'-P energy: -93.351 tors. eta vs tors. theta energy: -178.121 Dist. restrs. and SS energy: 88.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -1801.677891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.677891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.875214 (E_RNA) where: Base-Base interactions energy: -1276.760 where: short stacking energy: -561.271 Base-Backbone interact. energy: 1.680 local terms energy: -626.795334 where: bonds (distance) C4'-P energy: -114.620 bonds (distance) P-C4' energy: -138.967 flat angles C4'-P-C4' energy: -136.925 flat angles P-C4'-P energy: -79.348 tors. eta vs tors. theta energy: -156.935 Dist. restrs. and SS energy: 100.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -1802.042932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.042932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.422440 (E_RNA) where: Base-Base interactions energy: -1279.202 where: short stacking energy: -572.439 Base-Backbone interact. energy: -3.349 local terms energy: -602.871792 where: bonds (distance) C4'-P energy: -113.410 bonds (distance) P-C4' energy: -128.053 flat angles C4'-P-C4' energy: -119.276 flat angles P-C4'-P energy: -81.496 tors. eta vs tors. theta energy: -160.637 Dist. restrs. and SS energy: 83.380 (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: 2 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -1545.771540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.771540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.058630 (E_RNA) where: Base-Base interactions energy: -1082.504 where: short stacking energy: -493.280 Base-Backbone interact. energy: -1.099 local terms energy: -564.455206 where: bonds (distance) C4'-P energy: -122.090 bonds (distance) P-C4' energy: -133.403 flat angles C4'-P-C4' energy: -128.828 flat angles P-C4'-P energy: -63.203 tors. eta vs tors. theta energy: -116.932 Dist. restrs. and SS energy: 102.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -1416.170993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.170993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.550002 (E_RNA) where: Base-Base interactions energy: -986.772 where: short stacking energy: -461.256 Base-Backbone interact. energy: 0.857 local terms energy: -513.635726 where: bonds (distance) C4'-P energy: -104.932 bonds (distance) P-C4' energy: -101.278 flat angles C4'-P-C4' energy: -109.093 flat angles P-C4'-P energy: -64.165 tors. eta vs tors. theta energy: -134.168 Dist. restrs. and SS energy: 83.379 (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: 379 Temperature: 1.350000 Total energy: -1187.529372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1187.529372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.863028 (E_RNA) where: Base-Base interactions energy: -796.780 where: short stacking energy: -354.623 Base-Backbone interact. energy: -5.032 local terms energy: -501.051747 where: bonds (distance) C4'-P energy: -125.257 bonds (distance) P-C4' energy: -125.419 flat angles C4'-P-C4' energy: -95.046 flat angles P-C4'-P energy: -72.096 tors. eta vs tors. theta energy: -83.234 Dist. restrs. and SS energy: 115.334 (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: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2206.028835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.028835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.657547 (E_RNA) where: Base-Base interactions energy: -1559.768 where: short stacking energy: -709.332 Base-Backbone interact. energy: -2.703 local terms energy: -724.185966 where: bonds (distance) C4'-P energy: -143.369 bonds (distance) P-C4' energy: -137.546 flat angles C4'-P-C4' energy: -154.547 flat angles P-C4'-P energy: -87.667 tors. eta vs tors. theta energy: -201.057 Dist. restrs. and SS energy: 80.629 (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: 1 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -2123.709454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.709454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.466801 (E_RNA) where: Base-Base interactions energy: -1494.296 where: short stacking energy: -670.344 Base-Backbone interact. energy: -2.781 local terms energy: -718.389415 where: bonds (distance) C4'-P energy: -144.945 bonds (distance) P-C4' energy: -137.265 flat angles C4'-P-C4' energy: -137.557 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -203.355 Dist. restrs. and SS energy: 91.757 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1946.553024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.553024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.565984 (E_RNA) where: Base-Base interactions energy: -1380.118 where: short stacking energy: -609.070 Base-Backbone interact. energy: -1.105 local terms energy: -650.343151 where: bonds (distance) C4'-P energy: -131.392 bonds (distance) P-C4' energy: -114.308 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -94.083 tors. eta vs tors. theta energy: -173.379 Dist. restrs. and SS energy: 85.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -1815.448371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.448371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.575714 (E_RNA) where: Base-Base interactions energy: -1243.678 where: short stacking energy: -565.820 Base-Backbone interact. energy: -3.895 local terms energy: -663.002825 where: bonds (distance) C4'-P energy: -120.846 bonds (distance) P-C4' energy: -138.313 flat angles C4'-P-C4' energy: -143.427 flat angles P-C4'-P energy: -103.617 tors. eta vs tors. theta energy: -156.799 Dist. restrs. and SS energy: 95.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -1716.362778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.362778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.625315 (E_RNA) where: Base-Base interactions energy: -1197.290 where: short stacking energy: -521.589 Base-Backbone interact. energy: -1.321 local terms energy: -606.014507 where: bonds (distance) C4'-P energy: -116.023 bonds (distance) P-C4' energy: -132.525 flat angles C4'-P-C4' energy: -124.376 flat angles P-C4'-P energy: -84.096 tors. eta vs tors. theta energy: -148.995 Dist. restrs. and SS energy: 88.263 (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: 2 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -1532.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.234195 (E_RNA) where: Base-Base interactions energy: -1091.739 where: short stacking energy: -493.724 Base-Backbone interact. energy: 6.626 local terms energy: -546.120979 where: bonds (distance) C4'-P energy: -116.650 bonds (distance) P-C4' energy: -113.845 flat angles C4'-P-C4' energy: -102.661 flat angles P-C4'-P energy: -86.678 tors. eta vs tors. theta energy: -126.287 Dist. restrs. and SS energy: 98.329 (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: 4 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -1374.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.709868 (E_RNA) where: Base-Base interactions energy: -953.944 where: short stacking energy: -414.089 Base-Backbone interact. energy: -3.213 local terms energy: -492.553174 where: bonds (distance) C4'-P energy: -103.763 bonds (distance) P-C4' energy: -104.890 flat angles C4'-P-C4' energy: -107.879 flat angles P-C4'-P energy: -53.067 tors. eta vs tors. theta energy: -122.953 Dist. restrs. and SS energy: 75.521 (S_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: 380 Temperature: 1.350000 Total energy: -1128.164172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.164172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.395865 (E_RNA) where: Base-Base interactions energy: -803.377 where: short stacking energy: -374.451 Base-Backbone interact. energy: 0.390 local terms energy: -422.408826 where: bonds (distance) C4'-P energy: -100.216 bonds (distance) P-C4' energy: -107.187 flat angles C4'-P-C4' energy: -86.232 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -75.646 Dist. restrs. and SS energy: 97.232 (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: 381 Temperature: 0.900000 Total energy: -2194.883540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.883540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.106527 (E_RNA) where: Base-Base interactions energy: -1541.926 where: short stacking energy: -702.557 Base-Backbone interact. energy: -3.782 local terms energy: -730.398614 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -146.122 flat angles C4'-P-C4' energy: -149.673 flat angles P-C4'-P energy: -105.192 tors. eta vs tors. theta energy: -204.729 Dist. restrs. and SS energy: 81.223 (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: 1 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -2110.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.217696 (E_RNA) where: Base-Base interactions energy: -1478.134 where: short stacking energy: -691.835 Base-Backbone interact. energy: -2.409 local terms energy: -718.674744 where: bonds (distance) C4'-P energy: -143.101 bonds (distance) P-C4' energy: -141.827 flat angles C4'-P-C4' energy: -146.025 flat angles P-C4'-P energy: -87.344 tors. eta vs tors. theta energy: -200.377 Dist. restrs. and SS energy: 88.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -1961.593836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.593836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.011866 (E_RNA) where: Base-Base interactions energy: -1380.915 where: short stacking energy: -626.104 Base-Backbone interact. energy: -4.014 local terms energy: -654.082877 where: bonds (distance) C4'-P energy: -136.775 bonds (distance) P-C4' energy: -116.361 flat angles C4'-P-C4' energy: -148.822 flat angles P-C4'-P energy: -77.385 tors. eta vs tors. theta energy: -174.739 Dist. restrs. and SS energy: 77.418 (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: 381 Temperature: 1.092857 Total energy: -1835.732098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.732098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.645534 (E_RNA) where: Base-Base interactions energy: -1277.038 where: short stacking energy: -557.192 Base-Backbone interact. energy: 0.284 local terms energy: -644.891068 where: bonds (distance) C4'-P energy: -132.422 bonds (distance) P-C4' energy: -131.971 flat angles C4'-P-C4' energy: -124.234 flat angles P-C4'-P energy: -89.173 tors. eta vs tors. theta energy: -167.092 Dist. restrs. and SS energy: 85.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -1739.384828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.384828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.114686 (E_RNA) where: Base-Base interactions energy: -1233.637 where: short stacking energy: -543.460 Base-Backbone interact. energy: -3.905 local terms energy: -586.572656 where: bonds (distance) C4'-P energy: -122.248 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -131.723 flat angles P-C4'-P energy: -68.788 tors. eta vs tors. theta energy: -148.170 Dist. restrs. and SS energy: 84.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -1523.145276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.145276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.652134 (E_RNA) where: Base-Base interactions energy: -1065.357 where: short stacking energy: -473.363 Base-Backbone interact. energy: -2.288 local terms energy: -556.007014 where: bonds (distance) C4'-P energy: -119.513 bonds (distance) P-C4' energy: -121.772 flat angles C4'-P-C4' energy: -133.358 flat angles P-C4'-P energy: -71.514 tors. eta vs tors. theta energy: -109.850 Dist. restrs. and SS energy: 100.507 (S_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: 381 Temperature: 1.285714 Total energy: -1352.059466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.059466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.225109 (E_RNA) where: Base-Base interactions energy: -923.399 where: short stacking energy: -456.829 Base-Backbone interact. energy: 3.645 local terms energy: -528.470911 where: bonds (distance) C4'-P energy: -116.834 bonds (distance) P-C4' energy: -120.366 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -123.173 Dist. restrs. and SS energy: 96.166 (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: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1126.945526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.945526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.152321 (E_RNA) where: Base-Base interactions energy: -786.486 where: short stacking energy: -368.514 Base-Backbone interact. energy: 1.605 local terms energy: -446.270850 where: bonds (distance) C4'-P energy: -97.995 bonds (distance) P-C4' energy: -101.798 flat angles C4'-P-C4' energy: -119.476 flat angles P-C4'-P energy: -43.996 tors. eta vs tors. theta energy: -83.006 Dist. restrs. and SS energy: 104.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2234.227556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.227556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.727116 (E_RNA) where: Base-Base interactions energy: -1537.307 where: short stacking energy: -702.346 Base-Backbone interact. energy: -1.603 local terms energy: -772.817202 where: bonds (distance) C4'-P energy: -148.440 bonds (distance) P-C4' energy: -159.173 flat angles C4'-P-C4' energy: -150.537 flat angles P-C4'-P energy: -103.318 tors. eta vs tors. theta energy: -211.349 Dist. restrs. and SS energy: 77.500 (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: 1 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -2137.135989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.135989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.029156 (E_RNA) where: Base-Base interactions energy: -1497.770 where: short stacking energy: -684.539 Base-Backbone interact. energy: -1.380 local terms energy: -725.879436 where: bonds (distance) C4'-P energy: -130.603 bonds (distance) P-C4' energy: -138.624 flat angles C4'-P-C4' energy: -153.729 flat angles P-C4'-P energy: -101.356 tors. eta vs tors. theta energy: -201.566 Dist. restrs. and SS energy: 87.893 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1937.702035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.702035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.934776 (E_RNA) where: Base-Base interactions energy: -1360.462 where: short stacking energy: -602.221 Base-Backbone interact. energy: -0.812 local terms energy: -655.660803 where: bonds (distance) C4'-P energy: -120.359 bonds (distance) P-C4' energy: -130.389 flat angles C4'-P-C4' energy: -137.904 flat angles P-C4'-P energy: -89.405 tors. eta vs tors. theta energy: -177.604 Dist. restrs. and SS energy: 79.233 (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: 8 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -1842.981139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.981139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.082105 (E_RNA) where: Base-Base interactions energy: -1286.243 where: short stacking energy: -572.384 Base-Backbone interact. energy: -1.460 local terms energy: -651.378339 where: bonds (distance) C4'-P energy: -127.554 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -128.822 flat angles P-C4'-P energy: -99.988 tors. eta vs tors. theta energy: -158.963 Dist. restrs. and SS energy: 96.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -1724.555070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.555070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.274811 (E_RNA) where: Base-Base interactions energy: -1211.658 where: short stacking energy: -551.946 Base-Backbone interact. energy: -2.948 local terms energy: -590.668629 where: bonds (distance) C4'-P energy: -110.521 bonds (distance) P-C4' energy: -109.092 flat angles C4'-P-C4' energy: -140.362 flat angles P-C4'-P energy: -72.669 tors. eta vs tors. theta energy: -158.025 Dist. restrs. and SS energy: 80.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -1508.112116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.112116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.995305 (E_RNA) where: Base-Base interactions energy: -1036.721 where: short stacking energy: -479.324 Base-Backbone interact. energy: -0.781 local terms energy: -569.493745 where: bonds (distance) C4'-P energy: -123.647 bonds (distance) P-C4' energy: -106.672 flat angles C4'-P-C4' energy: -120.720 flat angles P-C4'-P energy: -80.876 tors. eta vs tors. theta energy: -137.579 Dist. restrs. and SS energy: 98.883 (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: 4 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -1323.165695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.165695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.961901 (E_RNA) where: Base-Base interactions energy: -901.108 where: short stacking energy: -421.040 Base-Backbone interact. energy: 3.951 local terms energy: -530.804248 where: bonds (distance) C4'-P energy: -114.799 bonds (distance) P-C4' energy: -118.033 flat angles C4'-P-C4' energy: -105.044 flat angles P-C4'-P energy: -77.535 tors. eta vs tors. theta energy: -115.393 Dist. restrs. and SS energy: 104.796 (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: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1195.047872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1195.047872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.550231 (E_RNA) where: Base-Base interactions energy: -844.828 where: short stacking energy: -389.300 Base-Backbone interact. energy: -5.241 local terms energy: -452.481372 where: bonds (distance) C4'-P energy: -95.844 bonds (distance) P-C4' energy: -101.399 flat angles C4'-P-C4' energy: -114.331 flat angles P-C4'-P energy: -54.121 tors. eta vs tors. theta energy: -86.786 Dist. restrs. and SS energy: 107.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2258.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.146441 (E_RNA) where: Base-Base interactions energy: -1584.733 where: short stacking energy: -708.909 Base-Backbone interact. energy: -1.175 local terms energy: -757.237862 where: bonds (distance) C4'-P energy: -137.455 bonds (distance) P-C4' energy: -139.011 flat angles C4'-P-C4' energy: -159.521 flat angles P-C4'-P energy: -106.943 tors. eta vs tors. theta energy: -214.308 Dist. restrs. and SS energy: 84.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -2159.111964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.111964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.717450 (E_RNA) where: Base-Base interactions energy: -1519.213 where: short stacking energy: -677.286 Base-Backbone interact. energy: -3.149 local terms energy: -727.355147 where: bonds (distance) C4'-P energy: -138.018 bonds (distance) P-C4' energy: -152.245 flat angles C4'-P-C4' energy: -143.340 flat angles P-C4'-P energy: -91.747 tors. eta vs tors. theta energy: -202.005 Dist. restrs. and SS energy: 90.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -1943.953305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.953305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.120993 (E_RNA) where: Base-Base interactions energy: -1376.402 where: short stacking energy: -623.230 Base-Backbone interact. energy: -2.543 local terms energy: -646.175976 where: bonds (distance) C4'-P energy: -133.708 bonds (distance) P-C4' energy: -131.449 flat angles C4'-P-C4' energy: -123.020 flat angles P-C4'-P energy: -84.189 tors. eta vs tors. theta energy: -173.809 Dist. restrs. and SS energy: 81.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -1796.355893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.355893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.146319 (E_RNA) where: Base-Base interactions energy: -1252.183 where: short stacking energy: -543.853 Base-Backbone interact. energy: -2.618 local terms energy: -631.344697 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -112.923 flat angles C4'-P-C4' energy: -127.080 flat angles P-C4'-P energy: -97.024 tors. eta vs tors. theta energy: -166.549 Dist. restrs. and SS energy: 89.790 (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: 5 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -1770.067712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.067712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.091812 (E_RNA) where: Base-Base interactions energy: -1237.240 where: short stacking energy: -600.299 Base-Backbone interact. energy: -2.545 local terms energy: -615.306708 where: bonds (distance) C4'-P energy: -126.855 bonds (distance) P-C4' energy: -115.891 flat angles C4'-P-C4' energy: -127.733 flat angles P-C4'-P energy: -71.206 tors. eta vs tors. theta energy: -173.622 Dist. restrs. and SS energy: 85.024 (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: 2 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -1577.485637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.485637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.950654 (E_RNA) where: Base-Base interactions energy: -1102.216 where: short stacking energy: -486.668 Base-Backbone interact. energy: 4.862 local terms energy: -558.596622 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -107.372 flat angles C4'-P-C4' energy: -129.311 flat angles P-C4'-P energy: -75.232 tors. eta vs tors. theta energy: -126.899 Dist. restrs. and SS energy: 78.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -1336.377243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.377243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.817178 (E_RNA) where: Base-Base interactions energy: -901.087 where: short stacking energy: -434.918 Base-Backbone interact. energy: 1.096 local terms energy: -528.826671 where: bonds (distance) C4'-P energy: -122.989 bonds (distance) P-C4' energy: -124.145 flat angles C4'-P-C4' energy: -96.369 flat angles P-C4'-P energy: -74.273 tors. eta vs tors. theta energy: -111.050 Dist. restrs. and SS energy: 92.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1210.152085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1210.152085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.106091 (E_RNA) where: Base-Base interactions energy: -858.153 where: short stacking energy: -387.205 Base-Backbone interact. energy: 0.449 local terms energy: -456.402181 where: bonds (distance) C4'-P energy: -84.919 bonds (distance) P-C4' energy: -106.133 flat angles C4'-P-C4' energy: -94.046 flat angles P-C4'-P energy: -76.411 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 103.954 (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: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2234.101296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.101296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.447726 (E_RNA) where: Base-Base interactions energy: -1567.490 where: short stacking energy: -709.762 Base-Backbone interact. energy: 2.324 local terms energy: -746.282148 where: bonds (distance) C4'-P energy: -140.649 bonds (distance) P-C4' energy: -133.423 flat angles C4'-P-C4' energy: -160.040 flat angles P-C4'-P energy: -99.557 tors. eta vs tors. theta energy: -212.614 Dist. restrs. and SS energy: 77.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -2144.846060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.846060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.743845 (E_RNA) where: Base-Base interactions energy: -1494.560 where: short stacking energy: -674.062 Base-Backbone interact. energy: -4.605 local terms energy: -732.578736 where: bonds (distance) C4'-P energy: -127.602 bonds (distance) P-C4' energy: -144.364 flat angles C4'-P-C4' energy: -149.346 flat angles P-C4'-P energy: -107.918 tors. eta vs tors. theta energy: -203.348 Dist. restrs. and SS energy: 86.898 (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: 384 Temperature: 1.028571 Total energy: -1965.319325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.319325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.353329 (E_RNA) where: Base-Base interactions energy: -1400.712 where: short stacking energy: -636.194 Base-Backbone interact. energy: -1.134 local terms energy: -633.507358 where: bonds (distance) C4'-P energy: -111.768 bonds (distance) P-C4' energy: -131.704 flat angles C4'-P-C4' energy: -135.614 flat angles P-C4'-P energy: -83.486 tors. eta vs tors. theta energy: -170.936 Dist. restrs. and SS energy: 70.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -1819.554535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.554535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.388328 (E_RNA) where: Base-Base interactions energy: -1305.725 where: short stacking energy: -580.061 Base-Backbone interact. energy: -3.563 local terms energy: -611.101157 where: bonds (distance) C4'-P energy: -118.665 bonds (distance) P-C4' energy: -114.032 flat angles C4'-P-C4' energy: -124.174 flat angles P-C4'-P energy: -76.071 tors. eta vs tors. theta energy: -178.159 Dist. restrs. and SS energy: 100.834 (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: 384 Temperature: 1.157143 Total energy: -1686.981926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.981926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.053780 (E_RNA) where: Base-Base interactions energy: -1185.780 where: short stacking energy: -541.077 Base-Backbone interact. energy: -2.021 local terms energy: -586.252931 where: bonds (distance) C4'-P energy: -121.102 bonds (distance) P-C4' energy: -122.245 flat angles C4'-P-C4' energy: -130.474 flat angles P-C4'-P energy: -65.447 tors. eta vs tors. theta energy: -146.985 Dist. restrs. and SS energy: 87.072 (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: 2 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -1533.329936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.329936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.890339 (E_RNA) where: Base-Base interactions energy: -1085.055 where: short stacking energy: -476.878 Base-Backbone interact. energy: -1.027 local terms energy: -534.807835 where: bonds (distance) C4'-P energy: -107.199 bonds (distance) P-C4' energy: -118.510 flat angles C4'-P-C4' energy: -126.880 flat angles P-C4'-P energy: -61.956 tors. eta vs tors. theta energy: -120.262 Dist. restrs. and SS energy: 87.560 (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: 4 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -1349.898452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.898452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.037692 (E_RNA) where: Base-Base interactions energy: -909.842 where: short stacking energy: -432.401 Base-Backbone interact. energy: -2.719 local terms energy: -542.476814 where: bonds (distance) C4'-P energy: -122.077 bonds (distance) P-C4' energy: -104.889 flat angles C4'-P-C4' energy: -128.221 flat angles P-C4'-P energy: -65.125 tors. eta vs tors. theta energy: -122.166 Dist. restrs. and SS energy: 105.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1196.438310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1196.438310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.729573 (E_RNA) where: Base-Base interactions energy: -830.585 where: short stacking energy: -388.604 Base-Backbone interact. energy: 4.302 local terms energy: -471.445888 where: bonds (distance) C4'-P energy: -108.268 bonds (distance) P-C4' energy: -111.962 flat angles C4'-P-C4' energy: -101.579 flat angles P-C4'-P energy: -59.589 tors. eta vs tors. theta energy: -90.049 Dist. restrs. and SS energy: 101.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2235.800144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.800144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.806747 (E_RNA) where: Base-Base interactions energy: -1566.664 where: short stacking energy: -685.993 Base-Backbone interact. energy: -0.876 local terms energy: -741.266569 where: bonds (distance) C4'-P energy: -144.025 bonds (distance) P-C4' energy: -135.306 flat angles C4'-P-C4' energy: -161.068 flat angles P-C4'-P energy: -92.373 tors. eta vs tors. theta energy: -208.494 Dist. restrs. and SS energy: 73.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -2136.883940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.883940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.947434 (E_RNA) where: Base-Base interactions energy: -1501.849 where: short stacking energy: -687.384 Base-Backbone interact. energy: -1.711 local terms energy: -728.387179 where: bonds (distance) C4'-P energy: -142.958 bonds (distance) P-C4' energy: -141.351 flat angles C4'-P-C4' energy: -146.659 flat angles P-C4'-P energy: -100.863 tors. eta vs tors. theta energy: -196.557 Dist. restrs. and SS energy: 95.063 (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: 6 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -2012.419359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.419359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.452054 (E_RNA) where: Base-Base interactions energy: -1409.155 where: short stacking energy: -642.663 Base-Backbone interact. energy: -1.647 local terms energy: -677.650536 where: bonds (distance) C4'-P energy: -126.894 bonds (distance) P-C4' energy: -130.003 flat angles C4'-P-C4' energy: -144.490 flat angles P-C4'-P energy: -101.328 tors. eta vs tors. theta energy: -174.935 Dist. restrs. and SS energy: 76.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -1809.105266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.105266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.527190 (E_RNA) where: Base-Base interactions energy: -1271.919 where: short stacking energy: -555.452 Base-Backbone interact. energy: -3.490 local terms energy: -625.117691 where: bonds (distance) C4'-P energy: -99.799 bonds (distance) P-C4' energy: -124.907 flat angles C4'-P-C4' energy: -140.041 flat angles P-C4'-P energy: -84.797 tors. eta vs tors. theta energy: -175.574 Dist. restrs. and SS energy: 91.422 (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: 5 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -1654.677805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.677805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.858789 (E_RNA) where: Base-Base interactions energy: -1187.694 where: short stacking energy: -555.828 Base-Backbone interact. energy: -4.468 local terms energy: -575.697533 where: bonds (distance) C4'-P energy: -111.047 bonds (distance) P-C4' energy: -115.632 flat angles C4'-P-C4' energy: -126.073 flat angles P-C4'-P energy: -75.277 tors. eta vs tors. theta energy: -147.669 Dist. restrs. and SS energy: 113.181 (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: 385 Temperature: 1.221429 Total energy: -1517.938919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.938919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.394992 (E_RNA) where: Base-Base interactions energy: -1062.212 where: short stacking energy: -498.275 Base-Backbone interact. energy: 3.289 local terms energy: -544.471945 where: bonds (distance) C4'-P energy: -115.886 bonds (distance) P-C4' energy: -113.367 flat angles C4'-P-C4' energy: -117.278 flat angles P-C4'-P energy: -64.377 tors. eta vs tors. theta energy: -133.564 Dist. restrs. and SS energy: 85.456 (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: 4 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -1364.472049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1364.472049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.392658 (E_RNA) where: Base-Base interactions energy: -950.407 where: short stacking energy: -419.338 Base-Backbone interact. energy: 1.711 local terms energy: -515.696558 where: bonds (distance) C4'-P energy: -102.708 bonds (distance) P-C4' energy: -121.420 flat angles C4'-P-C4' energy: -109.552 flat angles P-C4'-P energy: -67.711 tors. eta vs tors. theta energy: -114.306 Dist. restrs. and SS energy: 99.921 (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: 385 Temperature: 1.350000 Total energy: -1222.370289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.370289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.427103 (E_RNA) where: Base-Base interactions energy: -839.814 where: short stacking energy: -386.452 Base-Backbone interact. energy: 4.637 local terms energy: -505.249613 where: bonds (distance) C4'-P energy: -100.908 bonds (distance) P-C4' energy: -134.723 flat angles C4'-P-C4' energy: -105.461 flat angles P-C4'-P energy: -68.167 tors. eta vs tors. theta energy: -95.991 Dist. restrs. and SS energy: 118.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2233.356551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.356551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.882778 (E_RNA) where: Base-Base interactions energy: -1562.080 where: short stacking energy: -697.899 Base-Backbone interact. energy: 0.643 local terms energy: -747.445950 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -146.586 flat angles C4'-P-C4' energy: -143.117 flat angles P-C4'-P energy: -113.164 tors. eta vs tors. theta energy: -207.500 Dist. restrs. and SS energy: 75.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -2190.269322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.269322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.263103 (E_RNA) where: Base-Base interactions energy: -1530.088 where: short stacking energy: -692.543 Base-Backbone interact. energy: -0.598 local terms energy: -746.576766 where: bonds (distance) C4'-P energy: -148.097 bonds (distance) P-C4' energy: -145.817 flat angles C4'-P-C4' energy: -153.361 flat angles P-C4'-P energy: -88.982 tors. eta vs tors. theta energy: -210.319 Dist. restrs. and SS energy: 86.994 (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: 6 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -2037.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.067063 (E_RNA) where: Base-Base interactions energy: -1426.967 where: short stacking energy: -631.976 Base-Backbone interact. energy: -1.032 local terms energy: -689.067949 where: bonds (distance) C4'-P energy: -126.988 bonds (distance) P-C4' energy: -140.533 flat angles C4'-P-C4' energy: -137.466 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -185.643 Dist. restrs. and SS energy: 79.905 (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: 8 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -1864.202208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.202208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.316989 (E_RNA) where: Base-Base interactions energy: -1341.855 where: short stacking energy: -600.220 Base-Backbone interact. energy: -3.418 local terms energy: -612.044352 where: bonds (distance) C4'-P energy: -105.097 bonds (distance) P-C4' energy: -107.504 flat angles C4'-P-C4' energy: -141.681 flat angles P-C4'-P energy: -79.412 tors. eta vs tors. theta energy: -178.351 Dist. restrs. and SS energy: 93.115 (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: 5 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -1717.985943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.985943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.994377 (E_RNA) where: Base-Base interactions energy: -1207.765 where: short stacking energy: -554.245 Base-Backbone interact. energy: -1.262 local terms energy: -610.967650 where: bonds (distance) C4'-P energy: -126.162 bonds (distance) P-C4' energy: -135.382 flat angles C4'-P-C4' energy: -125.156 flat angles P-C4'-P energy: -71.425 tors. eta vs tors. theta energy: -152.842 Dist. restrs. and SS energy: 102.008 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1539.199565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.199565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.342878 (E_RNA) where: Base-Base interactions energy: -1070.343 where: short stacking energy: -481.042 Base-Backbone interact. energy: 2.408 local terms energy: -553.408138 where: bonds (distance) C4'-P energy: -105.615 bonds (distance) P-C4' energy: -116.549 flat angles C4'-P-C4' energy: -124.137 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -123.504 Dist. restrs. and SS energy: 82.143 (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: 4 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -1386.768059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.768059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.013409 (E_RNA) where: Base-Base interactions energy: -953.707 where: short stacking energy: -472.418 Base-Backbone interact. energy: -0.834 local terms energy: -533.472457 where: bonds (distance) C4'-P energy: -117.060 bonds (distance) P-C4' energy: -113.959 flat angles C4'-P-C4' energy: -126.920 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -106.603 Dist. restrs. and SS energy: 101.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1149.056131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.056131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.599199 (E_RNA) where: Base-Base interactions energy: -839.404 where: short stacking energy: -386.825 Base-Backbone interact. energy: 1.550 local terms energy: -434.744575 where: bonds (distance) C4'-P energy: -107.882 bonds (distance) P-C4' energy: -93.504 flat angles C4'-P-C4' energy: -101.134 flat angles P-C4'-P energy: -57.500 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 123.543 (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: 387 Temperature: 0.900000 Total energy: -2189.008053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.008053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.829719 (E_RNA) where: Base-Base interactions energy: -1544.498 where: short stacking energy: -705.021 Base-Backbone interact. energy: 0.271 local terms energy: -721.603456 where: bonds (distance) C4'-P energy: -148.102 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -139.031 flat angles P-C4'-P energy: -99.859 tors. eta vs tors. theta energy: -206.743 Dist. restrs. and SS energy: 76.822 (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: 1 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -2184.625809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.625809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.636446 (E_RNA) where: Base-Base interactions energy: -1537.274 where: short stacking energy: -710.354 Base-Backbone interact. energy: -0.741 local terms energy: -734.621608 where: bonds (distance) C4'-P energy: -119.932 bonds (distance) P-C4' energy: -145.588 flat angles C4'-P-C4' energy: -153.426 flat angles P-C4'-P energy: -97.622 tors. eta vs tors. theta energy: -218.052 Dist. restrs. and SS energy: 88.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -2026.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.585983 (E_RNA) where: Base-Base interactions energy: -1432.115 where: short stacking energy: -629.831 Base-Backbone interact. energy: -0.754 local terms energy: -673.716309 where: bonds (distance) C4'-P energy: -132.613 bonds (distance) P-C4' energy: -134.465 flat angles C4'-P-C4' energy: -137.045 flat angles P-C4'-P energy: -92.476 tors. eta vs tors. theta energy: -177.117 Dist. restrs. and SS energy: 80.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -1821.879359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.879359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.765372 (E_RNA) where: Base-Base interactions energy: -1259.997 where: short stacking energy: -558.618 Base-Backbone interact. energy: -3.322 local terms energy: -657.446380 where: bonds (distance) C4'-P energy: -121.838 bonds (distance) P-C4' energy: -147.109 flat angles C4'-P-C4' energy: -150.354 flat angles P-C4'-P energy: -75.770 tors. eta vs tors. theta energy: -162.375 Dist. restrs. and SS energy: 98.886 (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: 5 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -1691.643774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.643774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.094485 (E_RNA) where: Base-Base interactions energy: -1159.636 where: short stacking energy: -529.476 Base-Backbone interact. energy: -0.619 local terms energy: -623.838842 where: bonds (distance) C4'-P energy: -125.052 bonds (distance) P-C4' energy: -115.789 flat angles C4'-P-C4' energy: -125.252 flat angles P-C4'-P energy: -101.695 tors. eta vs tors. theta energy: -156.051 Dist. restrs. and SS energy: 92.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -1550.024983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.024983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.452719 (E_RNA) where: Base-Base interactions energy: -1064.180 where: short stacking energy: -485.309 Base-Backbone interact. energy: -0.269 local terms energy: -560.004244 where: bonds (distance) C4'-P energy: -93.277 bonds (distance) P-C4' energy: -117.596 flat angles C4'-P-C4' energy: -139.094 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -134.518 Dist. restrs. and SS energy: 74.428 (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: 4 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -1310.560730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.560730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.863157 (E_RNA) where: Base-Base interactions energy: -880.464 where: short stacking energy: -414.330 Base-Backbone interact. energy: -0.120 local terms energy: -532.279670 where: bonds (distance) C4'-P energy: -125.828 bonds (distance) P-C4' energy: -109.510 flat angles C4'-P-C4' energy: -127.783 flat angles P-C4'-P energy: -68.732 tors. eta vs tors. theta energy: -100.427 Dist. restrs. and SS energy: 102.302 (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: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1233.066150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1233.066150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.725240 (E_RNA) where: Base-Base interactions energy: -842.246 where: short stacking energy: -390.742 Base-Backbone interact. energy: -0.219 local terms energy: -488.260698 where: bonds (distance) C4'-P energy: -109.452 bonds (distance) P-C4' energy: -102.453 flat angles C4'-P-C4' energy: -121.307 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -86.641 Dist. restrs. and SS energy: 97.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2216.464396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.464396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.585558 (E_RNA) where: Base-Base interactions energy: -1557.808 where: short stacking energy: -704.640 Base-Backbone interact. energy: -1.823 local terms energy: -737.954590 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -141.115 flat angles C4'-P-C4' energy: -153.574 flat angles P-C4'-P energy: -97.975 tors. eta vs tors. theta energy: -208.213 Dist. restrs. and SS energy: 81.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -2147.993499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.993499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.931180 (E_RNA) where: Base-Base interactions energy: -1510.696 where: short stacking energy: -689.415 Base-Backbone interact. energy: -1.915 local terms energy: -716.320094 where: bonds (distance) C4'-P energy: -133.903 bonds (distance) P-C4' energy: -136.725 flat angles C4'-P-C4' energy: -144.382 flat angles P-C4'-P energy: -102.375 tors. eta vs tors. theta energy: -198.935 Dist. restrs. and SS energy: 80.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -1992.081955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.081955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.655545 (E_RNA) where: Base-Base interactions energy: -1408.554 where: short stacking energy: -633.203 Base-Backbone interact. energy: -1.608 local terms energy: -670.494286 where: bonds (distance) C4'-P energy: -134.197 bonds (distance) P-C4' energy: -140.440 flat angles C4'-P-C4' energy: -135.767 flat angles P-C4'-P energy: -94.389 tors. eta vs tors. theta energy: -165.702 Dist. restrs. and SS energy: 88.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -1839.428635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.428635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.734806 (E_RNA) where: Base-Base interactions energy: -1283.682 where: short stacking energy: -567.628 Base-Backbone interact. energy: -2.708 local terms energy: -641.344885 where: bonds (distance) C4'-P energy: -124.501 bonds (distance) P-C4' energy: -133.952 flat angles C4'-P-C4' energy: -135.124 flat angles P-C4'-P energy: -79.793 tors. eta vs tors. theta energy: -167.975 Dist. restrs. and SS energy: 88.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -1659.026265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.026265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.673162 (E_RNA) where: Base-Base interactions energy: -1135.495 where: short stacking energy: -514.908 Base-Backbone interact. energy: -1.752 local terms energy: -602.426080 where: bonds (distance) C4'-P energy: -113.157 bonds (distance) P-C4' energy: -132.707 flat angles C4'-P-C4' energy: -130.628 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -147.895 Dist. restrs. and SS energy: 80.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -1596.494331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.494331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.280620 (E_RNA) where: Base-Base interactions energy: -1096.470 where: short stacking energy: -494.203 Base-Backbone interact. energy: -0.009 local terms energy: -580.802160 where: bonds (distance) C4'-P energy: -128.233 bonds (distance) P-C4' energy: -129.442 flat angles C4'-P-C4' energy: -118.568 flat angles P-C4'-P energy: -73.841 tors. eta vs tors. theta energy: -130.718 Dist. restrs. and SS energy: 80.786 (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: 4 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -1376.891320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.891320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.021783 (E_RNA) where: Base-Base interactions energy: -939.370 where: short stacking energy: -419.803 Base-Backbone interact. energy: 2.328 local terms energy: -538.980428 where: bonds (distance) C4'-P energy: -115.409 bonds (distance) P-C4' energy: -117.181 flat angles C4'-P-C4' energy: -117.633 flat angles P-C4'-P energy: -71.412 tors. eta vs tors. theta energy: -117.346 Dist. restrs. and SS energy: 99.130 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1193.148669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1193.148669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.216869 (E_RNA) where: Base-Base interactions energy: -809.925 where: short stacking energy: -360.682 Base-Backbone interact. energy: 0.230 local terms energy: -476.521738 where: bonds (distance) C4'-P energy: -107.828 bonds (distance) P-C4' energy: -95.334 flat angles C4'-P-C4' energy: -124.874 flat angles P-C4'-P energy: -68.643 tors. eta vs tors. theta energy: -79.844 Dist. restrs. and SS energy: 93.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2210.635640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.635640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.777173 (E_RNA) where: Base-Base interactions energy: -1566.281 where: short stacking energy: -711.183 Base-Backbone interact. energy: -2.166 local terms energy: -731.329807 where: bonds (distance) C4'-P energy: -140.972 bonds (distance) P-C4' energy: -124.384 flat angles C4'-P-C4' energy: -152.106 flat angles P-C4'-P energy: -102.140 tors. eta vs tors. theta energy: -211.728 Dist. restrs. and SS energy: 89.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -2174.590528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.590528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.802058 (E_RNA) where: Base-Base interactions energy: -1523.184 where: short stacking energy: -679.861 Base-Backbone interact. energy: -2.271 local terms energy: -734.346757 where: bonds (distance) C4'-P energy: -141.955 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -155.875 flat angles P-C4'-P energy: -97.174 tors. eta vs tors. theta energy: -200.097 Dist. restrs. and SS energy: 85.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -1984.287700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.287700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.359059 (E_RNA) where: Base-Base interactions energy: -1396.076 where: short stacking energy: -621.960 Base-Backbone interact. energy: 2.238 local terms energy: -667.520607 where: bonds (distance) C4'-P energy: -130.131 bonds (distance) P-C4' energy: -133.858 flat angles C4'-P-C4' energy: -137.200 flat angles P-C4'-P energy: -87.290 tors. eta vs tors. theta energy: -179.042 Dist. restrs. and SS energy: 77.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -1839.937166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.937166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.319584 (E_RNA) where: Base-Base interactions energy: -1292.302 where: short stacking energy: -586.820 Base-Backbone interact. energy: -2.042 local terms energy: -631.974854 where: bonds (distance) C4'-P energy: -118.871 bonds (distance) P-C4' energy: -141.566 flat angles C4'-P-C4' energy: -135.198 flat angles P-C4'-P energy: -73.916 tors. eta vs tors. theta energy: -162.423 Dist. restrs. and SS energy: 86.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -1727.557425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.557425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.063267 (E_RNA) where: Base-Base interactions energy: -1206.534 where: short stacking energy: -584.066 Base-Backbone interact. energy: -0.284 local terms energy: -600.245001 where: bonds (distance) C4'-P energy: -109.479 bonds (distance) P-C4' energy: -132.487 flat angles C4'-P-C4' energy: -107.614 flat angles P-C4'-P energy: -93.888 tors. eta vs tors. theta energy: -156.777 Dist. restrs. and SS energy: 79.506 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1650.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.857601 (E_RNA) where: Base-Base interactions energy: -1175.856 where: short stacking energy: -541.238 Base-Backbone interact. energy: 2.121 local terms energy: -565.122696 where: bonds (distance) C4'-P energy: -102.879 bonds (distance) P-C4' energy: -107.610 flat angles C4'-P-C4' energy: -142.356 flat angles P-C4'-P energy: -77.611 tors. eta vs tors. theta energy: -134.667 Dist. restrs. and SS energy: 88.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -1362.031818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.031818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.130242 (E_RNA) where: Base-Base interactions energy: -947.752 where: short stacking energy: -445.761 Base-Backbone interact. energy: 0.543 local terms energy: -505.921460 where: bonds (distance) C4'-P energy: -124.337 bonds (distance) P-C4' energy: -104.898 flat angles C4'-P-C4' energy: -100.902 flat angles P-C4'-P energy: -51.835 tors. eta vs tors. theta energy: -123.949 Dist. restrs. and SS energy: 91.098 (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: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1133.130616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.130616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.125561 (E_RNA) where: Base-Base interactions energy: -788.465 where: short stacking energy: -384.633 Base-Backbone interact. energy: -1.752 local terms energy: -451.909487 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -101.269 flat angles C4'-P-C4' energy: -105.782 flat angles P-C4'-P energy: -59.760 tors. eta vs tors. theta energy: -82.113 Dist. restrs. and SS energy: 108.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2217.472311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.472311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.201758 (E_RNA) where: Base-Base interactions energy: -1548.983 where: short stacking energy: -705.402 Base-Backbone interact. energy: -1.960 local terms energy: -753.257989 where: bonds (distance) C4'-P energy: -148.626 bonds (distance) P-C4' energy: -139.688 flat angles C4'-P-C4' energy: -159.263 flat angles P-C4'-P energy: -101.736 tors. eta vs tors. theta energy: -203.946 Dist. restrs. and SS energy: 86.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -2148.230409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.230409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.772620 (E_RNA) where: Base-Base interactions energy: -1505.018 where: short stacking energy: -679.535 Base-Backbone interact. energy: -3.924 local terms energy: -728.830833 where: bonds (distance) C4'-P energy: -144.201 bonds (distance) P-C4' energy: -128.098 flat angles C4'-P-C4' energy: -144.660 flat angles P-C4'-P energy: -100.563 tors. eta vs tors. theta energy: -211.309 Dist. restrs. and SS energy: 89.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -2015.867128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.867128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.272108 (E_RNA) where: Base-Base interactions energy: -1398.869 where: short stacking energy: -620.620 Base-Backbone interact. energy: 2.622 local terms energy: -696.024677 where: bonds (distance) C4'-P energy: -145.257 bonds (distance) P-C4' energy: -136.573 flat angles C4'-P-C4' energy: -132.307 flat angles P-C4'-P energy: -104.841 tors. eta vs tors. theta energy: -177.046 Dist. restrs. and SS energy: 76.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -1837.865792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.865792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.552155 (E_RNA) where: Base-Base interactions energy: -1292.770 where: short stacking energy: -577.166 Base-Backbone interact. energy: -1.266 local terms energy: -641.516419 where: bonds (distance) C4'-P energy: -125.240 bonds (distance) P-C4' energy: -125.666 flat angles C4'-P-C4' energy: -135.397 flat angles P-C4'-P energy: -90.390 tors. eta vs tors. theta energy: -164.823 Dist. restrs. and SS energy: 97.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -1681.486195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.486195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.378176 (E_RNA) where: Base-Base interactions energy: -1167.274 where: short stacking energy: -533.377 Base-Backbone interact. energy: 1.464 local terms energy: -602.568415 where: bonds (distance) C4'-P energy: -108.901 bonds (distance) P-C4' energy: -139.633 flat angles C4'-P-C4' energy: -137.773 flat angles P-C4'-P energy: -66.677 tors. eta vs tors. theta energy: -149.583 Dist. restrs. and SS energy: 86.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -1587.241824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.241824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.661600 (E_RNA) where: Base-Base interactions energy: -1095.437 where: short stacking energy: -521.965 Base-Backbone interact. energy: 1.494 local terms energy: -572.717994 where: bonds (distance) C4'-P energy: -121.159 bonds (distance) P-C4' energy: -121.079 flat angles C4'-P-C4' energy: -116.443 flat angles P-C4'-P energy: -67.266 tors. eta vs tors. theta energy: -146.771 Dist. restrs. and SS energy: 79.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -1376.226345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.226345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.206881 (E_RNA) where: Base-Base interactions energy: -933.869 where: short stacking energy: -448.423 Base-Backbone interact. energy: -0.584 local terms energy: -542.754009 where: bonds (distance) C4'-P energy: -128.053 bonds (distance) P-C4' energy: -114.910 flat angles C4'-P-C4' energy: -112.347 flat angles P-C4'-P energy: -65.853 tors. eta vs tors. theta energy: -121.591 Dist. restrs. and SS energy: 100.981 (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: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1132.947092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.947092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.001336 (E_RNA) where: Base-Base interactions energy: -756.274 where: short stacking energy: -359.701 Base-Backbone interact. energy: 8.627 local terms energy: -494.354141 where: bonds (distance) C4'-P energy: -107.906 bonds (distance) P-C4' energy: -129.287 flat angles C4'-P-C4' energy: -116.760 flat angles P-C4'-P energy: -68.395 tors. eta vs tors. theta energy: -72.006 Dist. restrs. and SS energy: 109.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2230.750947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.750947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.315064 (E_RNA) where: Base-Base interactions energy: -1569.015 where: short stacking energy: -720.192 Base-Backbone interact. energy: -0.850 local terms energy: -743.450041 where: bonds (distance) C4'-P energy: -143.888 bonds (distance) P-C4' energy: -146.753 flat angles C4'-P-C4' energy: -154.185 flat angles P-C4'-P energy: -94.114 tors. eta vs tors. theta energy: -204.510 Dist. restrs. and SS energy: 82.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -2152.118758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.118758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.332774 (E_RNA) where: Base-Base interactions energy: -1483.257 where: short stacking energy: -641.881 Base-Backbone interact. energy: -3.315 local terms energy: -740.760722 where: bonds (distance) C4'-P energy: -130.971 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -157.411 flat angles P-C4'-P energy: -119.974 tors. eta vs tors. theta energy: -197.069 Dist. restrs. and SS energy: 75.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -2025.900795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.900795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.001438 (E_RNA) where: Base-Base interactions energy: -1434.481 where: short stacking energy: -653.148 Base-Backbone interact. energy: -2.402 local terms energy: -672.118839 where: bonds (distance) C4'-P energy: -138.241 bonds (distance) P-C4' energy: -132.286 flat angles C4'-P-C4' energy: -128.257 flat angles P-C4'-P energy: -87.374 tors. eta vs tors. theta energy: -185.960 Dist. restrs. and SS energy: 83.101 (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: 391 Temperature: 1.092857 Total energy: -1825.222498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.222498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.359490 (E_RNA) where: Base-Base interactions energy: -1282.540 where: short stacking energy: -561.053 Base-Backbone interact. energy: -2.198 local terms energy: -640.620970 where: bonds (distance) C4'-P energy: -125.634 bonds (distance) P-C4' energy: -121.468 flat angles C4'-P-C4' energy: -139.548 flat angles P-C4'-P energy: -98.133 tors. eta vs tors. theta energy: -155.838 Dist. restrs. and SS energy: 100.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -1715.903299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.903299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.208082 (E_RNA) where: Base-Base interactions energy: -1198.620 where: short stacking energy: -534.049 Base-Backbone interact. energy: -3.377 local terms energy: -601.211381 where: bonds (distance) C4'-P energy: -110.952 bonds (distance) P-C4' energy: -134.818 flat angles C4'-P-C4' energy: -130.909 flat angles P-C4'-P energy: -78.118 tors. eta vs tors. theta energy: -146.414 Dist. restrs. and SS energy: 87.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -1589.795291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.324878 (E_RNA) where: Base-Base interactions energy: -1158.689 where: short stacking energy: -494.861 Base-Backbone interact. energy: 0.364 local terms energy: -530.000462 where: bonds (distance) C4'-P energy: -115.793 bonds (distance) P-C4' energy: -108.804 flat angles C4'-P-C4' energy: -108.548 flat angles P-C4'-P energy: -67.871 tors. eta vs tors. theta energy: -128.984 Dist. restrs. and SS energy: 98.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -1339.293282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.293282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.771904 (E_RNA) where: Base-Base interactions energy: -903.543 where: short stacking energy: -421.038 Base-Backbone interact. energy: -3.073 local terms energy: -529.156077 where: bonds (distance) C4'-P energy: -94.974 bonds (distance) P-C4' energy: -127.289 flat angles C4'-P-C4' energy: -111.950 flat angles P-C4'-P energy: -73.813 tors. eta vs tors. theta energy: -121.130 Dist. restrs. and SS energy: 96.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1138.508516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.508516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.427678 (E_RNA) where: Base-Base interactions energy: -765.146 where: short stacking energy: -333.487 Base-Backbone interact. energy: 0.247 local terms energy: -485.528327 where: bonds (distance) C4'-P energy: -119.258 bonds (distance) P-C4' energy: -121.677 flat angles C4'-P-C4' energy: -104.986 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 111.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2213.483422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.483422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.889334 (E_RNA) where: Base-Base interactions energy: -1566.258 where: short stacking energy: -703.619 Base-Backbone interact. energy: -1.409 local terms energy: -726.221972 where: bonds (distance) C4'-P energy: -132.999 bonds (distance) P-C4' energy: -135.903 flat angles C4'-P-C4' energy: -166.247 flat angles P-C4'-P energy: -82.611 tors. eta vs tors. theta energy: -208.463 Dist. restrs. and SS energy: 80.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -2152.838852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.838852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.815788 (E_RNA) where: Base-Base interactions energy: -1487.099 where: short stacking energy: -664.135 Base-Backbone interact. energy: -3.848 local terms energy: -739.868973 where: bonds (distance) C4'-P energy: -144.055 bonds (distance) P-C4' energy: -148.379 flat angles C4'-P-C4' energy: -157.095 flat angles P-C4'-P energy: -94.001 tors. eta vs tors. theta energy: -196.338 Dist. restrs. and SS energy: 77.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -1987.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.677783 (E_RNA) where: Base-Base interactions energy: -1423.449 where: short stacking energy: -625.491 Base-Backbone interact. energy: -4.622 local terms energy: -638.606642 where: bonds (distance) C4'-P energy: -123.782 bonds (distance) P-C4' energy: -122.325 flat angles C4'-P-C4' energy: -138.934 flat angles P-C4'-P energy: -86.542 tors. eta vs tors. theta energy: -167.023 Dist. restrs. and SS energy: 79.301 (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: 8 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -1834.660911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.660911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.882582 (E_RNA) where: Base-Base interactions energy: -1278.141 where: short stacking energy: -558.199 Base-Backbone interact. energy: -0.365 local terms energy: -651.376488 where: bonds (distance) C4'-P energy: -124.073 bonds (distance) P-C4' energy: -128.653 flat angles C4'-P-C4' energy: -145.187 flat angles P-C4'-P energy: -95.307 tors. eta vs tors. theta energy: -158.156 Dist. restrs. and SS energy: 95.222 (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: 2 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -1698.771779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.771779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.876407 (E_RNA) where: Base-Base interactions energy: -1175.863 where: short stacking energy: -507.673 Base-Backbone interact. energy: -2.064 local terms energy: -602.949708 where: bonds (distance) C4'-P energy: -98.917 bonds (distance) P-C4' energy: -118.981 flat angles C4'-P-C4' energy: -137.899 flat angles P-C4'-P energy: -109.242 tors. eta vs tors. theta energy: -137.911 Dist. restrs. and SS energy: 82.105 (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: 5 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -1620.095954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.095954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.289334 (E_RNA) where: Base-Base interactions energy: -1148.550 where: short stacking energy: -501.995 Base-Backbone interact. energy: -2.145 local terms energy: -555.594254 where: bonds (distance) C4'-P energy: -112.871 bonds (distance) P-C4' energy: -118.071 flat angles C4'-P-C4' energy: -119.899 flat angles P-C4'-P energy: -66.095 tors. eta vs tors. theta energy: -138.659 Dist. restrs. and SS energy: 86.193 (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: 4 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -1339.832129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.832129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.852890 (E_RNA) where: Base-Base interactions energy: -901.576 where: short stacking energy: -413.282 Base-Backbone interact. energy: -4.930 local terms energy: -535.346191 where: bonds (distance) C4'-P energy: -101.964 bonds (distance) P-C4' energy: -117.149 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -78.306 tors. eta vs tors. theta energy: -122.988 Dist. restrs. and SS energy: 102.021 (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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1114.674592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.674592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.950324 (E_RNA) where: Base-Base interactions energy: -786.592 where: short stacking energy: -343.741 Base-Backbone interact. energy: -1.121 local terms energy: -447.237044 where: bonds (distance) C4'-P energy: -118.904 bonds (distance) P-C4' energy: -113.717 flat angles C4'-P-C4' energy: -97.921 flat angles P-C4'-P energy: -54.462 tors. eta vs tors. theta energy: -62.232 Dist. restrs. and SS energy: 120.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2227.683425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.683425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.050302 (E_RNA) where: Base-Base interactions energy: -1562.682 where: short stacking energy: -705.308 Base-Backbone interact. energy: -4.509 local terms energy: -750.858726 where: bonds (distance) C4'-P energy: -141.881 bonds (distance) P-C4' energy: -145.967 flat angles C4'-P-C4' energy: -150.540 flat angles P-C4'-P energy: -103.828 tors. eta vs tors. theta energy: -208.644 Dist. restrs. and SS energy: 90.367 (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: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -2135.550422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.550422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.642873 (E_RNA) where: Base-Base interactions energy: -1504.658 where: short stacking energy: -682.796 Base-Backbone interact. energy: -1.548 local terms energy: -709.436894 where: bonds (distance) C4'-P energy: -141.824 bonds (distance) P-C4' energy: -126.860 flat angles C4'-P-C4' energy: -157.710 flat angles P-C4'-P energy: -90.901 tors. eta vs tors. theta energy: -192.142 Dist. restrs. and SS energy: 80.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -2015.987091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.987091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.570995 (E_RNA) where: Base-Base interactions energy: -1430.343 where: short stacking energy: -641.416 Base-Backbone interact. energy: -2.175 local terms energy: -658.053252 where: bonds (distance) C4'-P energy: -121.703 bonds (distance) P-C4' energy: -128.379 flat angles C4'-P-C4' energy: -125.376 flat angles P-C4'-P energy: -103.669 tors. eta vs tors. theta energy: -178.926 Dist. restrs. and SS energy: 74.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -1867.320521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.320521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.413265 (E_RNA) where: Base-Base interactions energy: -1316.010 where: short stacking energy: -614.748 Base-Backbone interact. energy: 0.848 local terms energy: -636.250914 where: bonds (distance) C4'-P energy: -110.828 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -135.973 flat angles P-C4'-P energy: -95.414 tors. eta vs tors. theta energy: -162.142 Dist. restrs. and SS energy: 84.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -1688.805847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.805847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.640627 (E_RNA) where: Base-Base interactions energy: -1185.205 where: short stacking energy: -545.995 Base-Backbone interact. energy: 1.829 local terms energy: -587.264574 where: bonds (distance) C4'-P energy: -110.145 bonds (distance) P-C4' energy: -117.534 flat angles C4'-P-C4' energy: -119.613 flat angles P-C4'-P energy: -80.974 tors. eta vs tors. theta energy: -158.999 Dist. restrs. and SS energy: 81.835 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1640.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.180284 (E_RNA) where: Base-Base interactions energy: -1158.176 where: short stacking energy: -523.248 Base-Backbone interact. energy: -1.601 local terms energy: -569.402708 where: bonds (distance) C4'-P energy: -94.726 bonds (distance) P-C4' energy: -106.940 flat angles C4'-P-C4' energy: -133.372 flat angles P-C4'-P energy: -81.431 tors. eta vs tors. theta energy: -152.933 Dist. restrs. and SS energy: 88.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -1354.037887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.037887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.757582 (E_RNA) where: Base-Base interactions energy: -923.869 where: short stacking energy: -426.183 Base-Backbone interact. energy: 0.510 local terms energy: -514.398575 where: bonds (distance) C4'-P energy: -120.974 bonds (distance) P-C4' energy: -107.236 flat angles C4'-P-C4' energy: -117.252 flat angles P-C4'-P energy: -63.388 tors. eta vs tors. theta energy: -105.548 Dist. restrs. and SS energy: 83.720 (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: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1151.778065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.156123 (E_RNA) where: Base-Base interactions energy: -812.372 where: short stacking energy: -353.683 Base-Backbone interact. energy: 3.365 local terms energy: -461.149183 where: bonds (distance) C4'-P energy: -112.748 bonds (distance) P-C4' energy: -86.030 flat angles C4'-P-C4' energy: -123.912 flat angles P-C4'-P energy: -60.602 tors. eta vs tors. theta energy: -77.857 Dist. restrs. and SS energy: 118.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2228.599614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.599614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.561854 (E_RNA) where: Base-Base interactions energy: -1564.260 where: short stacking energy: -714.677 Base-Backbone interact. energy: -3.702 local terms energy: -745.600134 where: bonds (distance) C4'-P energy: -139.484 bonds (distance) P-C4' energy: -140.889 flat angles C4'-P-C4' energy: -152.467 flat angles P-C4'-P energy: -106.037 tors. eta vs tors. theta energy: -206.723 Dist. restrs. and SS energy: 84.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -2110.792572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.792572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.542392 (E_RNA) where: Base-Base interactions energy: -1459.168 where: short stacking energy: -666.945 Base-Backbone interact. energy: -3.130 local terms energy: -727.244384 where: bonds (distance) C4'-P energy: -139.063 bonds (distance) P-C4' energy: -134.655 flat angles C4'-P-C4' energy: -143.901 flat angles P-C4'-P energy: -110.890 tors. eta vs tors. theta energy: -198.736 Dist. restrs. and SS energy: 78.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -2016.831064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.831064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.790959 (E_RNA) where: Base-Base interactions energy: -1424.342 where: short stacking energy: -640.620 Base-Backbone interact. energy: -0.534 local terms energy: -678.914880 where: bonds (distance) C4'-P energy: -137.604 bonds (distance) P-C4' energy: -129.701 flat angles C4'-P-C4' energy: -140.848 flat angles P-C4'-P energy: -81.980 tors. eta vs tors. theta energy: -188.783 Dist. restrs. and SS energy: 86.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -1836.883855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.883855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.522433 (E_RNA) where: Base-Base interactions energy: -1300.936 where: short stacking energy: -597.990 Base-Backbone interact. energy: 1.074 local terms energy: -620.660206 where: bonds (distance) C4'-P energy: -125.045 bonds (distance) P-C4' energy: -101.933 flat angles C4'-P-C4' energy: -141.170 flat angles P-C4'-P energy: -87.891 tors. eta vs tors. theta energy: -164.622 Dist. restrs. and SS energy: 83.639 (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: 2 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -1717.164155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.164155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.038194 (E_RNA) where: Base-Base interactions energy: -1202.174 where: short stacking energy: -531.373 Base-Backbone interact. energy: 1.887 local terms energy: -598.751728 where: bonds (distance) C4'-P energy: -120.284 bonds (distance) P-C4' energy: -123.224 flat angles C4'-P-C4' energy: -123.684 flat angles P-C4'-P energy: -89.366 tors. eta vs tors. theta energy: -142.194 Dist. restrs. and SS energy: 81.874 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1640.629273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.629273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.910094 (E_RNA) where: Base-Base interactions energy: -1169.957 where: short stacking energy: -523.201 Base-Backbone interact. energy: -0.729 local terms energy: -553.223798 where: bonds (distance) C4'-P energy: -103.021 bonds (distance) P-C4' energy: -108.403 flat angles C4'-P-C4' energy: -109.017 flat angles P-C4'-P energy: -78.953 tors. eta vs tors. theta energy: -153.829 Dist. restrs. and SS energy: 83.281 (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: 4 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -1268.356142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.356142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.525926 (E_RNA) where: Base-Base interactions energy: -878.937 where: short stacking energy: -418.921 Base-Backbone interact. energy: 3.529 local terms energy: -490.117743 where: bonds (distance) C4'-P energy: -111.109 bonds (distance) P-C4' energy: -107.381 flat angles C4'-P-C4' energy: -117.073 flat angles P-C4'-P energy: -57.959 tors. eta vs tors. theta energy: -96.595 Dist. restrs. and SS energy: 97.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1184.058486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1184.058486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.012031 (E_RNA) where: Base-Base interactions energy: -835.671 where: short stacking energy: -368.315 Base-Backbone interact. energy: 3.067 local terms energy: -465.408314 where: bonds (distance) C4'-P energy: -118.425 bonds (distance) P-C4' energy: -116.255 flat angles C4'-P-C4' energy: -86.827 flat angles P-C4'-P energy: -61.249 tors. eta vs tors. theta energy: -82.652 Dist. restrs. and SS energy: 113.954 (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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2258.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.579024 (E_RNA) where: Base-Base interactions energy: -1580.794 where: short stacking energy: -703.473 Base-Backbone interact. energy: 0.845 local terms energy: -758.629263 where: bonds (distance) C4'-P energy: -140.442 bonds (distance) P-C4' energy: -134.627 flat angles C4'-P-C4' energy: -154.726 flat angles P-C4'-P energy: -107.163 tors. eta vs tors. theta energy: -221.671 Dist. restrs. and SS energy: 79.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -2117.392611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.392611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.235635 (E_RNA) where: Base-Base interactions energy: -1469.576 where: short stacking energy: -669.588 Base-Backbone interact. energy: -0.731 local terms energy: -728.927958 where: bonds (distance) C4'-P energy: -147.893 bonds (distance) P-C4' energy: -145.019 flat angles C4'-P-C4' energy: -154.844 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -194.794 Dist. restrs. and SS energy: 81.843 (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: 6 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -2041.709917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.709917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.190396 (E_RNA) where: Base-Base interactions energy: -1422.002 where: short stacking energy: -644.509 Base-Backbone interact. energy: -1.717 local terms energy: -707.472072 where: bonds (distance) C4'-P energy: -142.296 bonds (distance) P-C4' energy: -125.565 flat angles C4'-P-C4' energy: -157.413 flat angles P-C4'-P energy: -93.039 tors. eta vs tors. theta energy: -189.159 Dist. restrs. and SS energy: 89.480 (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: 8 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -1835.661887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.661887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.509286 (E_RNA) where: Base-Base interactions energy: -1305.035 where: short stacking energy: -566.371 Base-Backbone interact. energy: -3.253 local terms energy: -623.221281 where: bonds (distance) C4'-P energy: -120.859 bonds (distance) P-C4' energy: -115.299 flat angles C4'-P-C4' energy: -139.513 flat angles P-C4'-P energy: -84.220 tors. eta vs tors. theta energy: -163.331 Dist. restrs. and SS energy: 95.847 (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: 2 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -1698.846317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.846317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.062432 (E_RNA) where: Base-Base interactions energy: -1207.043 where: short stacking energy: -555.584 Base-Backbone interact. energy: 1.385 local terms energy: -566.404283 where: bonds (distance) C4'-P energy: -106.067 bonds (distance) P-C4' energy: -113.178 flat angles C4'-P-C4' energy: -133.219 flat angles P-C4'-P energy: -69.197 tors. eta vs tors. theta energy: -144.744 Dist. restrs. and SS energy: 73.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -1603.375740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.375740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.085657 (E_RNA) where: Base-Base interactions energy: -1137.373 where: short stacking energy: -516.179 Base-Backbone interact. energy: 1.369 local terms energy: -549.081019 where: bonds (distance) C4'-P energy: -107.839 bonds (distance) P-C4' energy: -118.908 flat angles C4'-P-C4' energy: -112.377 flat angles P-C4'-P energy: -67.678 tors. eta vs tors. theta energy: -142.279 Dist. restrs. and SS energy: 81.710 (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: 4 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -1311.466509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.466509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.312394 (E_RNA) where: Base-Base interactions energy: -905.083 where: short stacking energy: -419.704 Base-Backbone interact. energy: 0.148 local terms energy: -498.377647 where: bonds (distance) C4'-P energy: -109.567 bonds (distance) P-C4' energy: -101.528 flat angles C4'-P-C4' energy: -120.773 flat angles P-C4'-P energy: -74.382 tors. eta vs tors. theta energy: -92.128 Dist. restrs. and SS energy: 91.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1189.457573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.457573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.493691 (E_RNA) where: Base-Base interactions energy: -829.592 where: short stacking energy: -362.480 Base-Backbone interact. energy: -2.514 local terms energy: -487.388182 where: bonds (distance) C4'-P energy: -132.482 bonds (distance) P-C4' energy: -117.319 flat angles C4'-P-C4' energy: -114.223 flat angles P-C4'-P energy: -54.033 tors. eta vs tors. theta energy: -69.330 Dist. restrs. and SS energy: 130.036 (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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2241.562496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.562496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.733908 (E_RNA) where: Base-Base interactions energy: -1564.698 where: short stacking energy: -700.955 Base-Backbone interact. energy: -2.987 local terms energy: -756.049760 where: bonds (distance) C4'-P energy: -129.770 bonds (distance) P-C4' energy: -145.763 flat angles C4'-P-C4' energy: -160.907 flat angles P-C4'-P energy: -99.275 tors. eta vs tors. theta energy: -220.334 Dist. restrs. and SS energy: 82.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -2147.370299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.370299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.954692 (E_RNA) where: Base-Base interactions energy: -1496.614 where: short stacking energy: -677.358 Base-Backbone interact. energy: -0.071 local terms energy: -730.269786 where: bonds (distance) C4'-P energy: -135.874 bonds (distance) P-C4' energy: -155.254 flat angles C4'-P-C4' energy: -152.324 flat angles P-C4'-P energy: -90.404 tors. eta vs tors. theta energy: -196.414 Dist. restrs. and SS energy: 79.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -1988.659393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.659393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.777446 (E_RNA) where: Base-Base interactions energy: -1387.716 where: short stacking energy: -625.564 Base-Backbone interact. energy: -4.441 local terms energy: -684.620799 where: bonds (distance) C4'-P energy: -130.046 bonds (distance) P-C4' energy: -133.319 flat angles C4'-P-C4' energy: -136.444 flat angles P-C4'-P energy: -99.049 tors. eta vs tors. theta energy: -185.763 Dist. restrs. and SS energy: 88.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -1836.187182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.498034 (E_RNA) where: Base-Base interactions energy: -1304.607 where: short stacking energy: -572.915 Base-Backbone interact. energy: 2.878 local terms energy: -634.768706 where: bonds (distance) C4'-P energy: -121.327 bonds (distance) P-C4' energy: -130.977 flat angles C4'-P-C4' energy: -136.026 flat angles P-C4'-P energy: -77.874 tors. eta vs tors. theta energy: -168.565 Dist. restrs. and SS energy: 100.311 (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: 2 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -1710.796547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.796547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.105187 (E_RNA) where: Base-Base interactions energy: -1165.177 where: short stacking energy: -539.569 Base-Backbone interact. energy: -2.227 local terms energy: -623.700862 where: bonds (distance) C4'-P energy: -134.162 bonds (distance) P-C4' energy: -133.487 flat angles C4'-P-C4' energy: -134.589 flat angles P-C4'-P energy: -65.756 tors. eta vs tors. theta energy: -155.708 Dist. restrs. and SS energy: 80.309 (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: 5 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -1576.257716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.257716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.283339 (E_RNA) where: Base-Base interactions energy: -1095.322 where: short stacking energy: -475.395 Base-Backbone interact. energy: -0.491 local terms energy: -567.470623 where: bonds (distance) C4'-P energy: -112.196 bonds (distance) P-C4' energy: -128.099 flat angles C4'-P-C4' energy: -142.298 flat angles P-C4'-P energy: -62.174 tors. eta vs tors. theta energy: -122.702 Dist. restrs. and SS energy: 87.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -1327.592011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.592011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1419.261530 (E_RNA) where: Base-Base interactions energy: -891.852 where: short stacking energy: -401.054 Base-Backbone interact. energy: -2.383 local terms energy: -525.025897 where: bonds (distance) C4'-P energy: -116.575 bonds (distance) P-C4' energy: -113.300 flat angles C4'-P-C4' energy: -119.054 flat angles P-C4'-P energy: -76.285 tors. eta vs tors. theta energy: -99.811 Dist. restrs. and SS energy: 91.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1138.918929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.918929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.650989 (E_RNA) where: Base-Base interactions energy: -784.525 where: short stacking energy: -338.660 Base-Backbone interact. energy: -0.440 local terms energy: -478.686184 where: bonds (distance) C4'-P energy: -107.710 bonds (distance) P-C4' energy: -112.890 flat angles C4'-P-C4' energy: -109.630 flat angles P-C4'-P energy: -66.935 tors. eta vs tors. theta energy: -81.520 Dist. restrs. and SS energy: 124.732 (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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2230.572623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.572623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.514198 (E_RNA) where: Base-Base interactions energy: -1577.616 where: short stacking energy: -698.266 Base-Backbone interact. energy: -1.848 local terms energy: -740.050841 where: bonds (distance) C4'-P energy: -144.410 bonds (distance) P-C4' energy: -152.930 flat angles C4'-P-C4' energy: -141.768 flat angles P-C4'-P energy: -85.995 tors. eta vs tors. theta energy: -214.948 Dist. restrs. and SS energy: 88.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -2142.058971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.058971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.296600 (E_RNA) where: Base-Base interactions energy: -1519.251 where: short stacking energy: -686.218 Base-Backbone interact. energy: -4.249 local terms energy: -695.796070 where: bonds (distance) C4'-P energy: -129.339 bonds (distance) P-C4' energy: -119.568 flat angles C4'-P-C4' energy: -151.622 flat angles P-C4'-P energy: -98.870 tors. eta vs tors. theta energy: -196.397 Dist. restrs. and SS energy: 77.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -2001.027035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.027035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.268996 (E_RNA) where: Base-Base interactions energy: -1407.568 where: short stacking energy: -594.641 Base-Backbone interact. energy: -3.218 local terms energy: -682.483161 where: bonds (distance) C4'-P energy: -149.953 bonds (distance) P-C4' energy: -134.949 flat angles C4'-P-C4' energy: -136.146 flat angles P-C4'-P energy: -92.008 tors. eta vs tors. theta energy: -169.427 Dist. restrs. and SS energy: 92.242 (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: 8 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -1806.404471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.404471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.562343 (E_RNA) where: Base-Base interactions energy: -1281.366 where: short stacking energy: -568.181 Base-Backbone interact. energy: -1.933 local terms energy: -620.263684 where: bonds (distance) C4'-P energy: -131.143 bonds (distance) P-C4' energy: -120.386 flat angles C4'-P-C4' energy: -138.273 flat angles P-C4'-P energy: -70.990 tors. eta vs tors. theta energy: -159.471 Dist. restrs. and SS energy: 97.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -1688.121813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.442153 (E_RNA) where: Base-Base interactions energy: -1189.708 where: short stacking energy: -515.317 Base-Backbone interact. energy: -0.715 local terms energy: -575.019522 where: bonds (distance) C4'-P energy: -104.852 bonds (distance) P-C4' energy: -110.119 flat angles C4'-P-C4' energy: -126.782 flat angles P-C4'-P energy: -83.658 tors. eta vs tors. theta energy: -149.609 Dist. restrs. and SS energy: 77.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -1629.763267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.763267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.074454 (E_RNA) where: Base-Base interactions energy: -1159.564 where: short stacking energy: -500.463 Base-Backbone interact. energy: -2.493 local terms energy: -560.017368 where: bonds (distance) C4'-P energy: -102.955 bonds (distance) P-C4' energy: -116.857 flat angles C4'-P-C4' energy: -126.166 flat angles P-C4'-P energy: -78.843 tors. eta vs tors. theta energy: -135.196 Dist. restrs. and SS energy: 92.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -1382.212209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.212209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.885097 (E_RNA) where: Base-Base interactions energy: -924.659 where: short stacking energy: -407.847 Base-Backbone interact. energy: 0.829 local terms energy: -549.054941 where: bonds (distance) C4'-P energy: -113.588 bonds (distance) P-C4' energy: -122.589 flat angles C4'-P-C4' energy: -127.652 flat angles P-C4'-P energy: -79.684 tors. eta vs tors. theta energy: -105.542 Dist. restrs. and SS energy: 90.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1147.275936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.275936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.538844 (E_RNA) where: Base-Base interactions energy: -830.266 where: short stacking energy: -364.136 Base-Backbone interact. energy: 4.803 local terms energy: -435.074976 where: bonds (distance) C4'-P energy: -106.071 bonds (distance) P-C4' energy: -96.173 flat angles C4'-P-C4' energy: -101.603 flat angles P-C4'-P energy: -48.101 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: 113.263 (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: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2279.140083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.140083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.102314 (E_RNA) where: Base-Base interactions energy: -1599.179 where: short stacking energy: -737.246 Base-Backbone interact. energy: -2.106 local terms energy: -760.817174 where: bonds (distance) C4'-P energy: -129.436 bonds (distance) P-C4' energy: -147.253 flat angles C4'-P-C4' energy: -156.762 flat angles P-C4'-P energy: -108.266 tors. eta vs tors. theta energy: -219.101 Dist. restrs. and SS energy: 82.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -2154.446045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.446045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.045754 (E_RNA) where: Base-Base interactions energy: -1493.931 where: short stacking energy: -644.392 Base-Backbone interact. energy: 0.408 local terms energy: -738.522792 where: bonds (distance) C4'-P energy: -132.784 bonds (distance) P-C4' energy: -144.031 flat angles C4'-P-C4' energy: -156.838 flat angles P-C4'-P energy: -111.536 tors. eta vs tors. theta energy: -193.333 Dist. restrs. and SS energy: 77.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -1969.875683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.875683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.714208 (E_RNA) where: Base-Base interactions energy: -1390.171 where: short stacking energy: -630.249 Base-Backbone interact. energy: -3.166 local terms energy: -672.376594 where: bonds (distance) C4'-P energy: -129.531 bonds (distance) P-C4' energy: -147.433 flat angles C4'-P-C4' energy: -142.292 flat angles P-C4'-P energy: -80.697 tors. eta vs tors. theta energy: -172.423 Dist. restrs. and SS energy: 95.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -1783.421290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.421290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.980213 (E_RNA) where: Base-Base interactions energy: -1230.455 where: short stacking energy: -544.857 Base-Backbone interact. energy: -2.568 local terms energy: -641.956903 where: bonds (distance) C4'-P energy: -120.363 bonds (distance) P-C4' energy: -138.375 flat angles C4'-P-C4' energy: -141.931 flat angles P-C4'-P energy: -85.227 tors. eta vs tors. theta energy: -156.061 Dist. restrs. and SS energy: 91.559 (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: 2 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -1676.171479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.171479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.283943 (E_RNA) where: Base-Base interactions energy: -1154.266 where: short stacking energy: -509.675 Base-Backbone interact. energy: -1.065 local terms energy: -598.953023 where: bonds (distance) C4'-P energy: -130.544 bonds (distance) P-C4' energy: -129.939 flat angles C4'-P-C4' energy: -124.185 flat angles P-C4'-P energy: -71.640 tors. eta vs tors. theta energy: -142.646 Dist. restrs. and SS energy: 78.112 (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: 5 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -1578.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.532095 (E_RNA) where: Base-Base interactions energy: -1151.558 where: short stacking energy: -511.812 Base-Backbone interact. energy: -1.087 local terms energy: -519.887045 where: bonds (distance) C4'-P energy: -102.856 bonds (distance) P-C4' energy: -111.361 flat angles C4'-P-C4' energy: -116.556 flat angles P-C4'-P energy: -55.046 tors. eta vs tors. theta energy: -134.069 Dist. restrs. and SS energy: 94.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -1356.975269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.975269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.151939 (E_RNA) where: Base-Base interactions energy: -939.053 where: short stacking energy: -395.825 Base-Backbone interact. energy: -0.818 local terms energy: -506.280313 where: bonds (distance) C4'-P energy: -110.958 bonds (distance) P-C4' energy: -105.115 flat angles C4'-P-C4' energy: -105.754 flat angles P-C4'-P energy: -75.537 tors. eta vs tors. theta energy: -108.917 Dist. restrs. and SS energy: 89.177 (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: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1133.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.493900 (E_RNA) where: Base-Base interactions energy: -807.631 where: short stacking energy: -361.970 Base-Backbone interact. energy: 2.623 local terms energy: -436.485793 where: bonds (distance) C4'-P energy: -108.530 bonds (distance) P-C4' energy: -108.810 flat angles C4'-P-C4' energy: -82.922 flat angles P-C4'-P energy: -54.922 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 107.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2275.355461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.355461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.434291 (E_RNA) where: Base-Base interactions energy: -1597.769 where: short stacking energy: -742.434 Base-Backbone interact. energy: -3.024 local terms energy: -765.640814 where: bonds (distance) C4'-P energy: -143.620 bonds (distance) P-C4' energy: -142.516 flat angles C4'-P-C4' energy: -150.734 flat angles P-C4'-P energy: -111.637 tors. eta vs tors. theta energy: -217.134 Dist. restrs. and SS energy: 91.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -2136.743114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.743114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.884105 (E_RNA) where: Base-Base interactions energy: -1488.299 where: short stacking energy: -662.075 Base-Backbone interact. energy: -1.603 local terms energy: -726.982473 where: bonds (distance) C4'-P energy: -141.922 bonds (distance) P-C4' energy: -133.922 flat angles C4'-P-C4' energy: -152.884 flat angles P-C4'-P energy: -101.267 tors. eta vs tors. theta energy: -196.988 Dist. restrs. and SS energy: 80.141 (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: 6 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -2004.251026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.251026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.507592 (E_RNA) where: Base-Base interactions energy: -1398.774 where: short stacking energy: -625.138 Base-Backbone interact. energy: -3.001 local terms energy: -696.733326 where: bonds (distance) C4'-P energy: -141.783 bonds (distance) P-C4' energy: -124.569 flat angles C4'-P-C4' energy: -158.349 flat angles P-C4'-P energy: -96.060 tors. eta vs tors. theta energy: -175.972 Dist. restrs. and SS energy: 94.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -1771.307536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.307536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.562332 (E_RNA) where: Base-Base interactions energy: -1249.071 where: short stacking energy: -577.101 Base-Backbone interact. energy: -3.181 local terms energy: -613.309863 where: bonds (distance) C4'-P energy: -131.745 bonds (distance) P-C4' energy: -121.790 flat angles C4'-P-C4' energy: -129.771 flat angles P-C4'-P energy: -75.043 tors. eta vs tors. theta energy: -154.961 Dist. restrs. and SS energy: 94.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -1663.100307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.100307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.622110 (E_RNA) where: Base-Base interactions energy: -1152.950 where: short stacking energy: -503.057 Base-Backbone interact. energy: 2.331 local terms energy: -591.003863 where: bonds (distance) C4'-P energy: -100.163 bonds (distance) P-C4' energy: -132.752 flat angles C4'-P-C4' energy: -145.507 flat angles P-C4'-P energy: -84.929 tors. eta vs tors. theta energy: -127.652 Dist. restrs. and SS energy: 78.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -1581.705185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.705185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.042603 (E_RNA) where: Base-Base interactions energy: -1128.396 where: short stacking energy: -488.566 Base-Backbone interact. energy: -2.853 local terms energy: -544.793207 where: bonds (distance) C4'-P energy: -102.841 bonds (distance) P-C4' energy: -112.450 flat angles C4'-P-C4' energy: -128.703 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -126.927 Dist. restrs. and SS energy: 94.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -1316.772185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.772185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.207109 (E_RNA) where: Base-Base interactions energy: -880.029 where: short stacking energy: -407.589 Base-Backbone interact. energy: 9.712 local terms energy: -545.890786 where: bonds (distance) C4'-P energy: -91.100 bonds (distance) P-C4' energy: -146.281 flat angles C4'-P-C4' energy: -116.598 flat angles P-C4'-P energy: -76.350 tors. eta vs tors. theta energy: -115.561 Dist. restrs. and SS energy: 99.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1223.842311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1223.842311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.952609 (E_RNA) where: Base-Base interactions energy: -868.979 where: short stacking energy: -384.846 Base-Backbone interact. energy: 1.539 local terms energy: -473.512432 where: bonds (distance) C4'-P energy: -95.743 bonds (distance) P-C4' energy: -126.166 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -54.838 tors. eta vs tors. theta energy: -95.151 Dist. restrs. and SS energy: 117.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2269.014068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.014068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.835728 (E_RNA) where: Base-Base interactions energy: -1610.049 where: short stacking energy: -736.458 Base-Backbone interact. energy: -2.030 local terms energy: -746.756561 where: bonds (distance) C4'-P energy: -138.206 bonds (distance) P-C4' energy: -142.813 flat angles C4'-P-C4' energy: -153.694 flat angles P-C4'-P energy: -93.366 tors. eta vs tors. theta energy: -218.678 Dist. restrs. and SS energy: 89.822 (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: 7 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -2155.720655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.720655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.419403 (E_RNA) where: Base-Base interactions energy: -1490.120 where: short stacking energy: -691.580 Base-Backbone interact. energy: -2.411 local terms energy: -737.888659 where: bonds (distance) C4'-P energy: -143.081 bonds (distance) P-C4' energy: -143.977 flat angles C4'-P-C4' energy: -148.287 flat angles P-C4'-P energy: -98.050 tors. eta vs tors. theta energy: -204.493 Dist. restrs. and SS energy: 74.699 (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: 6 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -2001.006736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.006736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.379305 (E_RNA) where: Base-Base interactions energy: -1385.398 where: short stacking energy: -621.453 Base-Backbone interact. energy: 2.710 local terms energy: -708.691825 where: bonds (distance) C4'-P energy: -149.106 bonds (distance) P-C4' energy: -140.496 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -98.286 tors. eta vs tors. theta energy: -175.986 Dist. restrs. and SS energy: 90.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -1818.393428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.393428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.764412 (E_RNA) where: Base-Base interactions energy: -1280.575 where: short stacking energy: -541.390 Base-Backbone interact. energy: -3.131 local terms energy: -626.059135 where: bonds (distance) C4'-P energy: -138.762 bonds (distance) P-C4' energy: -134.332 flat angles C4'-P-C4' energy: -118.910 flat angles P-C4'-P energy: -79.472 tors. eta vs tors. theta energy: -154.584 Dist. restrs. and SS energy: 91.371 (S_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: 400 Temperature: 1.157143 Total energy: -1666.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.712298 (E_RNA) where: Base-Base interactions energy: -1124.147 where: short stacking energy: -497.092 Base-Backbone interact. energy: -1.135 local terms energy: -612.430624 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -123.556 flat angles C4'-P-C4' energy: -133.917 flat angles P-C4'-P energy: -77.649 tors. eta vs tors. theta energy: -149.333 Dist. restrs. and SS energy: 71.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -1587.362854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.362854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.433240 (E_RNA) where: Base-Base interactions energy: -1136.946 where: short stacking energy: -497.200 Base-Backbone interact. energy: -2.172 local terms energy: -546.315368 where: bonds (distance) C4'-P energy: -106.795 bonds (distance) P-C4' energy: -127.625 flat angles C4'-P-C4' energy: -114.828 flat angles P-C4'-P energy: -71.631 tors. eta vs tors. theta energy: -125.437 Dist. restrs. and SS energy: 98.070 (S_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: 400 Temperature: 1.285714 Total energy: -1284.604265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.604265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.402301 (E_RNA) where: Base-Base interactions energy: -893.690 where: short stacking energy: -407.912 Base-Backbone interact. energy: -1.566 local terms energy: -493.146069 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -108.462 flat angles C4'-P-C4' energy: -103.326 flat angles P-C4'-P energy: -67.986 tors. eta vs tors. theta energy: -103.170 Dist. restrs. and SS energy: 103.798 (S_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: 400 Temperature: 1.350000 Total energy: -1235.617468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.617468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1353.839254 (E_RNA) where: Base-Base interactions energy: -883.402 where: short stacking energy: -375.278 Base-Backbone interact. energy: -2.950 local terms energy: -467.487112 where: bonds (distance) C4'-P energy: -90.821 bonds (distance) P-C4' energy: -117.230 flat angles C4'-P-C4' energy: -98.927 flat angles P-C4'-P energy: -70.820 tors. eta vs tors. theta energy: -89.690 Dist. restrs. and SS energy: 118.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2292.376988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.376988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.523789 (E_RNA) where: Base-Base interactions energy: -1594.965 where: short stacking energy: -739.220 Base-Backbone interact. energy: -2.504 local terms energy: -780.054172 where: bonds (distance) C4'-P energy: -149.360 bonds (distance) P-C4' energy: -151.338 flat angles C4'-P-C4' energy: -147.931 flat angles P-C4'-P energy: -99.936 tors. eta vs tors. theta energy: -231.489 Dist. restrs. and SS energy: 85.147 (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: 7 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -2173.356473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.356473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.333661 (E_RNA) where: Base-Base interactions energy: -1526.825 where: short stacking energy: -677.616 Base-Backbone interact. energy: -3.763 local terms energy: -723.745411 where: bonds (distance) C4'-P energy: -135.976 bonds (distance) P-C4' energy: -127.197 flat angles C4'-P-C4' energy: -150.893 flat angles P-C4'-P energy: -107.839 tors. eta vs tors. theta energy: -201.840 Dist. restrs. and SS energy: 80.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -2016.545725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.545725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.383729 (E_RNA) where: Base-Base interactions energy: -1428.091 where: short stacking energy: -640.073 Base-Backbone interact. energy: -2.287 local terms energy: -681.005716 where: bonds (distance) C4'-P energy: -122.540 bonds (distance) P-C4' energy: -120.824 flat angles C4'-P-C4' energy: -153.439 flat angles P-C4'-P energy: -103.450 tors. eta vs tors. theta energy: -180.752 Dist. restrs. and SS energy: 94.838 (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: 401 Temperature: 1.092857 Total energy: -1830.737379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.737379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.987329 (E_RNA) where: Base-Base interactions energy: -1269.020 where: short stacking energy: -550.047 Base-Backbone interact. energy: -4.402 local terms energy: -651.565209 where: bonds (distance) C4'-P energy: -128.673 bonds (distance) P-C4' energy: -123.437 flat angles C4'-P-C4' energy: -144.876 flat angles P-C4'-P energy: -90.070 tors. eta vs tors. theta energy: -164.509 Dist. restrs. and SS energy: 94.250 (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: 2 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -1634.249805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.249805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.671839 (E_RNA) where: Base-Base interactions energy: -1131.879 where: short stacking energy: -504.101 Base-Backbone interact. energy: 0.033 local terms energy: -573.826316 where: bonds (distance) C4'-P energy: -114.012 bonds (distance) P-C4' energy: -106.976 flat angles C4'-P-C4' energy: -143.454 flat angles P-C4'-P energy: -69.051 tors. eta vs tors. theta energy: -140.333 Dist. restrs. and SS energy: 71.422 (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: 5 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -1570.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.527082 (E_RNA) where: Base-Base interactions energy: -1103.177 where: short stacking energy: -483.639 Base-Backbone interact. energy: -0.865 local terms energy: -561.485247 where: bonds (distance) C4'-P energy: -112.643 bonds (distance) P-C4' energy: -122.647 flat angles C4'-P-C4' energy: -135.861 flat angles P-C4'-P energy: -69.508 tors. eta vs tors. theta energy: -120.827 Dist. restrs. and SS energy: 94.550 (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: 4 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -1327.624109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.624109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.899551 (E_RNA) where: Base-Base interactions energy: -952.468 where: short stacking energy: -433.834 Base-Backbone interact. energy: -0.871 local terms energy: -481.560480 where: bonds (distance) C4'-P energy: -110.286 bonds (distance) P-C4' energy: -88.617 flat angles C4'-P-C4' energy: -111.757 flat angles P-C4'-P energy: -66.534 tors. eta vs tors. theta energy: -104.366 Dist. restrs. and SS energy: 107.275 (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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1264.260837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.260837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.387825 (E_RNA) where: Base-Base interactions energy: -891.241 where: short stacking energy: -385.175 Base-Backbone interact. energy: -3.046 local terms energy: -497.101390 where: bonds (distance) C4'-P energy: -116.355 bonds (distance) P-C4' energy: -116.789 flat angles C4'-P-C4' energy: -118.871 flat angles P-C4'-P energy: -56.154 tors. eta vs tors. theta energy: -88.932 Dist. restrs. and SS energy: 127.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2259.904974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.904974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.677833 (E_RNA) where: Base-Base interactions energy: -1611.446 where: short stacking energy: -738.988 Base-Backbone interact. energy: -2.805 local terms energy: -738.427046 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -136.315 flat angles C4'-P-C4' energy: -154.883 flat angles P-C4'-P energy: -97.078 tors. eta vs tors. theta energy: -214.490 Dist. restrs. and SS energy: 92.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -2174.282396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.282396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.316872 (E_RNA) where: Base-Base interactions energy: -1523.332 where: short stacking energy: -691.631 Base-Backbone interact. energy: -2.711 local terms energy: -729.273824 where: bonds (distance) C4'-P energy: -131.273 bonds (distance) P-C4' energy: -130.829 flat angles C4'-P-C4' energy: -164.956 flat angles P-C4'-P energy: -101.870 tors. eta vs tors. theta energy: -200.345 Dist. restrs. and SS energy: 81.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -2010.197165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.197165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.195323 (E_RNA) where: Base-Base interactions energy: -1424.789 where: short stacking energy: -640.811 Base-Backbone interact. energy: 3.955 local terms energy: -682.361367 where: bonds (distance) C4'-P energy: -121.026 bonds (distance) P-C4' energy: -124.586 flat angles C4'-P-C4' energy: -150.628 flat angles P-C4'-P energy: -98.062 tors. eta vs tors. theta energy: -188.060 Dist. restrs. and SS energy: 92.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -1840.163798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.163798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.935525 (E_RNA) where: Base-Base interactions energy: -1300.915 where: short stacking energy: -588.049 Base-Backbone interact. energy: -1.548 local terms energy: -634.472544 where: bonds (distance) C4'-P energy: -127.440 bonds (distance) P-C4' energy: -134.561 flat angles C4'-P-C4' energy: -124.229 flat angles P-C4'-P energy: -88.890 tors. eta vs tors. theta energy: -159.352 Dist. restrs. and SS energy: 96.772 (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: 2 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -1709.432134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.432134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.070368 (E_RNA) where: Base-Base interactions energy: -1182.734 where: short stacking energy: -516.203 Base-Backbone interact. energy: 0.864 local terms energy: -612.200883 where: bonds (distance) C4'-P energy: -114.890 bonds (distance) P-C4' energy: -135.509 flat angles C4'-P-C4' energy: -129.626 flat angles P-C4'-P energy: -89.010 tors. eta vs tors. theta energy: -143.166 Dist. restrs. and SS energy: 84.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -1587.939555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.939555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.594851 (E_RNA) where: Base-Base interactions energy: -1133.821 where: short stacking energy: -498.155 Base-Backbone interact. energy: 1.192 local terms energy: -554.965794 where: bonds (distance) C4'-P energy: -119.513 bonds (distance) P-C4' energy: -127.008 flat angles C4'-P-C4' energy: -107.321 flat angles P-C4'-P energy: -71.003 tors. eta vs tors. theta energy: -130.121 Dist. restrs. and SS energy: 99.655 (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: 402 Temperature: 1.285714 Total energy: -1328.464941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1328.464941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.516464 (E_RNA) where: Base-Base interactions energy: -869.126 where: short stacking energy: -390.820 Base-Backbone interact. energy: 0.167 local terms energy: -546.557470 where: bonds (distance) C4'-P energy: -114.515 bonds (distance) P-C4' energy: -128.688 flat angles C4'-P-C4' energy: -127.269 flat angles P-C4'-P energy: -73.405 tors. eta vs tors. theta energy: -102.680 Dist. restrs. and SS energy: 87.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1259.595894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.595894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.623577 (E_RNA) where: Base-Base interactions energy: -871.360 where: short stacking energy: -355.806 Base-Backbone interact. energy: -0.578 local terms energy: -495.685734 where: bonds (distance) C4'-P energy: -116.113 bonds (distance) P-C4' energy: -127.931 flat angles C4'-P-C4' energy: -108.121 flat angles P-C4'-P energy: -59.058 tors. eta vs tors. theta energy: -84.462 Dist. restrs. and SS energy: 108.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2300.670605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.670605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.848546 (E_RNA) where: Base-Base interactions energy: -1617.584 where: short stacking energy: -733.225 Base-Backbone interact. energy: -1.692 local terms energy: -770.573066 where: bonds (distance) C4'-P energy: -153.947 bonds (distance) P-C4' energy: -134.560 flat angles C4'-P-C4' energy: -154.846 flat angles P-C4'-P energy: -108.714 tors. eta vs tors. theta energy: -218.506 Dist. restrs. and SS energy: 89.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -2158.150646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.150646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.598809 (E_RNA) where: Base-Base interactions energy: -1541.351 where: short stacking energy: -694.000 Base-Backbone interact. energy: -1.653 local terms energy: -692.594422 where: bonds (distance) C4'-P energy: -124.263 bonds (distance) P-C4' energy: -122.484 flat angles C4'-P-C4' energy: -148.307 flat angles P-C4'-P energy: -91.926 tors. eta vs tors. theta energy: -205.614 Dist. restrs. and SS energy: 77.448 (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: 403 Temperature: 1.028571 Total energy: -2067.513532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.513532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.908792 (E_RNA) where: Base-Base interactions energy: -1458.785 where: short stacking energy: -676.474 Base-Backbone interact. energy: -2.035 local terms energy: -695.088690 where: bonds (distance) C4'-P energy: -133.076 bonds (distance) P-C4' energy: -125.625 flat angles C4'-P-C4' energy: -155.538 flat angles P-C4'-P energy: -95.144 tors. eta vs tors. theta energy: -185.706 Dist. restrs. and SS energy: 88.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -1912.268249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.268249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.226584 (E_RNA) where: Base-Base interactions energy: -1343.276 where: short stacking energy: -612.537 Base-Backbone interact. energy: -3.752 local terms energy: -665.198755 where: bonds (distance) C4'-P energy: -137.138 bonds (distance) P-C4' energy: -125.164 flat angles C4'-P-C4' energy: -148.942 flat angles P-C4'-P energy: -94.680 tors. eta vs tors. theta energy: -159.274 Dist. restrs. and SS energy: 99.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -1666.408390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.408390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.825296 (E_RNA) where: Base-Base interactions energy: -1163.591 where: short stacking energy: -533.500 Base-Backbone interact. energy: 0.093 local terms energy: -590.326690 where: bonds (distance) C4'-P energy: -118.865 bonds (distance) P-C4' energy: -130.937 flat angles C4'-P-C4' energy: -133.734 flat angles P-C4'-P energy: -72.902 tors. eta vs tors. theta energy: -133.889 Dist. restrs. and SS energy: 87.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -1638.731381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.731381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.123942 (E_RNA) where: Base-Base interactions energy: -1171.944 where: short stacking energy: -552.383 Base-Backbone interact. energy: -1.249 local terms energy: -568.931077 where: bonds (distance) C4'-P energy: -117.606 bonds (distance) P-C4' energy: -132.481 flat angles C4'-P-C4' energy: -128.966 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -140.797 Dist. restrs. and SS energy: 103.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -1342.004141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1342.004141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.603440 (E_RNA) where: Base-Base interactions energy: -934.737 where: short stacking energy: -435.655 Base-Backbone interact. energy: 1.167 local terms energy: -515.033806 where: bonds (distance) C4'-P energy: -113.410 bonds (distance) P-C4' energy: -122.589 flat angles C4'-P-C4' energy: -121.478 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 106.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1219.298416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1219.298416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1338.372608 (E_RNA) where: Base-Base interactions energy: -850.078 where: short stacking energy: -371.281 Base-Backbone interact. energy: -1.236 local terms energy: -487.058634 where: bonds (distance) C4'-P energy: -106.964 bonds (distance) P-C4' energy: -116.096 flat angles C4'-P-C4' energy: -118.131 flat angles P-C4'-P energy: -68.923 tors. eta vs tors. theta energy: -76.945 Dist. restrs. and SS energy: 119.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2263.017352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.017352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.200091 (E_RNA) where: Base-Base interactions energy: -1586.029 where: short stacking energy: -736.479 Base-Backbone interact. energy: -1.249 local terms energy: -761.922431 where: bonds (distance) C4'-P energy: -141.720 bonds (distance) P-C4' energy: -140.071 flat angles C4'-P-C4' energy: -159.350 flat angles P-C4'-P energy: -98.443 tors. eta vs tors. theta energy: -222.338 Dist. restrs. and SS energy: 86.183 (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: 7 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -2135.205874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.205874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.480326 (E_RNA) where: Base-Base interactions energy: -1512.697 where: short stacking energy: -682.872 Base-Backbone interact. energy: 0.633 local terms energy: -703.416394 where: bonds (distance) C4'-P energy: -138.081 bonds (distance) P-C4' energy: -133.359 flat angles C4'-P-C4' energy: -148.458 flat angles P-C4'-P energy: -87.004 tors. eta vs tors. theta energy: -196.514 Dist. restrs. and SS energy: 80.274 (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: 6 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -2086.241909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.241909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.387509 (E_RNA) where: Base-Base interactions energy: -1510.016 where: short stacking energy: -671.377 Base-Backbone interact. energy: -1.120 local terms energy: -663.251921 where: bonds (distance) C4'-P energy: -126.120 bonds (distance) P-C4' energy: -145.171 flat angles C4'-P-C4' energy: -121.734 flat angles P-C4'-P energy: -74.578 tors. eta vs tors. theta energy: -195.649 Dist. restrs. and SS energy: 88.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -1788.140708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.140708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.344569 (E_RNA) where: Base-Base interactions energy: -1254.814 where: short stacking energy: -556.012 Base-Backbone interact. energy: -1.050 local terms energy: -626.480504 where: bonds (distance) C4'-P energy: -121.992 bonds (distance) P-C4' energy: -130.375 flat angles C4'-P-C4' energy: -143.004 flat angles P-C4'-P energy: -97.141 tors. eta vs tors. theta energy: -133.968 Dist. restrs. and SS energy: 94.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -1718.841410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.841410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.342337 (E_RNA) where: Base-Base interactions energy: -1217.831 where: short stacking energy: -556.784 Base-Backbone interact. energy: -2.877 local terms energy: -589.634501 where: bonds (distance) C4'-P energy: -112.860 bonds (distance) P-C4' energy: -114.694 flat angles C4'-P-C4' energy: -144.350 flat angles P-C4'-P energy: -67.295 tors. eta vs tors. theta energy: -150.436 Dist. restrs. and SS energy: 91.501 (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: 2 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -1548.784659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.784659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.510719 (E_RNA) where: Base-Base interactions energy: -1083.387 where: short stacking energy: -468.221 Base-Backbone interact. energy: -1.218 local terms energy: -545.905863 where: bonds (distance) C4'-P energy: -97.531 bonds (distance) P-C4' energy: -114.612 flat angles C4'-P-C4' energy: -133.986 flat angles P-C4'-P energy: -71.449 tors. eta vs tors. theta energy: -128.329 Dist. restrs. and SS energy: 81.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -1347.731319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.731319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.350772 (E_RNA) where: Base-Base interactions energy: -887.927 where: short stacking energy: -442.758 Base-Backbone interact. energy: -2.588 local terms energy: -553.835927 where: bonds (distance) C4'-P energy: -121.064 bonds (distance) P-C4' energy: -121.037 flat angles C4'-P-C4' energy: -131.116 flat angles P-C4'-P energy: -68.557 tors. eta vs tors. theta energy: -112.062 Dist. restrs. and SS energy: 96.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1236.370981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.370981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.494003 (E_RNA) where: Base-Base interactions energy: -872.350 where: short stacking energy: -387.745 Base-Backbone interact. energy: -1.937 local terms energy: -490.207176 where: bonds (distance) C4'-P energy: -114.936 bonds (distance) P-C4' energy: -107.294 flat angles C4'-P-C4' energy: -108.848 flat angles P-C4'-P energy: -69.053 tors. eta vs tors. theta energy: -90.075 Dist. restrs. and SS energy: 128.123 (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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2289.425731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.425731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.411662 (E_RNA) where: Base-Base interactions energy: -1603.972 where: short stacking energy: -727.389 Base-Backbone interact. energy: -2.875 local terms energy: -770.564097 where: bonds (distance) C4'-P energy: -145.629 bonds (distance) P-C4' energy: -147.224 flat angles C4'-P-C4' energy: -155.806 flat angles P-C4'-P energy: -102.763 tors. eta vs tors. theta energy: -219.142 Dist. restrs. and SS energy: 87.986 (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: 405 Temperature: 0.964286 Total energy: -2130.961249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.961249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.724034 (E_RNA) where: Base-Base interactions energy: -1512.364 where: short stacking energy: -669.682 Base-Backbone interact. energy: -1.787 local terms energy: -692.572665 where: bonds (distance) C4'-P energy: -116.541 bonds (distance) P-C4' energy: -133.398 flat angles C4'-P-C4' energy: -147.136 flat angles P-C4'-P energy: -102.944 tors. eta vs tors. theta energy: -192.553 Dist. restrs. and SS energy: 75.763 (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: 6 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -2033.130637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.130637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.982416 (E_RNA) where: Base-Base interactions energy: -1452.283 where: short stacking energy: -665.770 Base-Backbone interact. energy: 1.758 local terms energy: -660.456983 where: bonds (distance) C4'-P energy: -126.518 bonds (distance) P-C4' energy: -117.009 flat angles C4'-P-C4' energy: -143.398 flat angles P-C4'-P energy: -81.801 tors. eta vs tors. theta energy: -191.731 Dist. restrs. and SS energy: 77.852 (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: 405 Temperature: 1.092857 Total energy: -1860.517662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.517662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.497227 (E_RNA) where: Base-Base interactions energy: -1303.359 where: short stacking energy: -558.919 Base-Backbone interact. energy: -3.004 local terms energy: -644.134400 where: bonds (distance) C4'-P energy: -127.074 bonds (distance) P-C4' energy: -146.416 flat angles C4'-P-C4' energy: -138.101 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -150.051 Dist. restrs. and SS energy: 89.980 (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: 5 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -1699.469957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.469957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.920741 (E_RNA) where: Base-Base interactions energy: -1187.864 where: short stacking energy: -516.074 Base-Backbone interact. energy: -2.692 local terms energy: -610.365138 where: bonds (distance) C4'-P energy: -130.156 bonds (distance) P-C4' energy: -130.149 flat angles C4'-P-C4' energy: -131.638 flat angles P-C4'-P energy: -72.194 tors. eta vs tors. theta energy: -146.228 Dist. restrs. and SS energy: 101.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -1551.906251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.906251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.660688 (E_RNA) where: Base-Base interactions energy: -1061.940 where: short stacking energy: -463.480 Base-Backbone interact. energy: -0.805 local terms energy: -583.915997 where: bonds (distance) C4'-P energy: -133.184 bonds (distance) P-C4' energy: -130.400 flat angles C4'-P-C4' energy: -125.236 flat angles P-C4'-P energy: -78.100 tors. eta vs tors. theta energy: -116.997 Dist. restrs. and SS energy: 94.754 (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: 4 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -1407.802815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.802815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.080851 (E_RNA) where: Base-Base interactions energy: -946.686 where: short stacking energy: -427.894 Base-Backbone interact. energy: -3.368 local terms energy: -547.026266 where: bonds (distance) C4'-P energy: -115.827 bonds (distance) P-C4' energy: -128.622 flat angles C4'-P-C4' energy: -125.099 flat angles P-C4'-P energy: -65.483 tors. eta vs tors. theta energy: -111.995 Dist. restrs. and SS energy: 89.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1186.889507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.889507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.163533 (E_RNA) where: Base-Base interactions energy: -861.860 where: short stacking energy: -363.866 Base-Backbone interact. energy: -3.606 local terms energy: -427.697805 where: bonds (distance) C4'-P energy: -101.601 bonds (distance) P-C4' energy: -98.607 flat angles C4'-P-C4' energy: -90.390 flat angles P-C4'-P energy: -56.474 tors. eta vs tors. theta energy: -80.626 Dist. restrs. and SS energy: 106.274 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2260.355274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.355274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.174181 (E_RNA) where: Base-Base interactions energy: -1589.552 where: short stacking energy: -726.258 Base-Backbone interact. energy: -1.566 local terms energy: -754.055893 where: bonds (distance) C4'-P energy: -142.695 bonds (distance) P-C4' energy: -145.689 flat angles C4'-P-C4' energy: -158.790 flat angles P-C4'-P energy: -93.513 tors. eta vs tors. theta energy: -213.368 Dist. restrs. and SS energy: 84.819 (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: 7 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -2132.041591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.224548 (E_RNA) where: Base-Base interactions energy: -1512.977 where: short stacking energy: -672.046 Base-Backbone interact. energy: -3.969 local terms energy: -693.278545 where: bonds (distance) C4'-P energy: -124.272 bonds (distance) P-C4' energy: -140.751 flat angles C4'-P-C4' energy: -139.304 flat angles P-C4'-P energy: -100.652 tors. eta vs tors. theta energy: -188.300 Dist. restrs. and SS energy: 78.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -2042.596914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.596914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.010732 (E_RNA) where: Base-Base interactions energy: -1437.786 where: short stacking energy: -660.780 Base-Backbone interact. energy: -3.621 local terms energy: -681.603720 where: bonds (distance) C4'-P energy: -131.874 bonds (distance) P-C4' energy: -129.568 flat angles C4'-P-C4' energy: -148.215 flat angles P-C4'-P energy: -92.282 tors. eta vs tors. theta energy: -179.666 Dist. restrs. and SS energy: 80.414 (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: 8 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -1818.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.424380 (E_RNA) where: Base-Base interactions energy: -1292.663 where: short stacking energy: -568.667 Base-Backbone interact. energy: -0.871 local terms energy: -614.889560 where: bonds (distance) C4'-P energy: -109.766 bonds (distance) P-C4' energy: -110.401 flat angles C4'-P-C4' energy: -134.129 flat angles P-C4'-P energy: -98.974 tors. eta vs tors. theta energy: -161.620 Dist. restrs. and SS energy: 90.178 (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: 5 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -1723.833628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.833628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.375564 (E_RNA) where: Base-Base interactions energy: -1216.150 where: short stacking energy: -555.233 Base-Backbone interact. energy: -1.882 local terms energy: -607.343659 where: bonds (distance) C4'-P energy: -119.184 bonds (distance) P-C4' energy: -116.525 flat angles C4'-P-C4' energy: -134.799 flat angles P-C4'-P energy: -80.161 tors. eta vs tors. theta energy: -156.675 Dist. restrs. and SS energy: 101.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -1577.285623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.771560 (E_RNA) where: Base-Base interactions energy: -1083.982 where: short stacking energy: -499.570 Base-Backbone interact. energy: 0.477 local terms energy: -587.266409 where: bonds (distance) C4'-P energy: -125.032 bonds (distance) P-C4' energy: -132.829 flat angles C4'-P-C4' energy: -119.034 flat angles P-C4'-P energy: -70.047 tors. eta vs tors. theta energy: -140.326 Dist. restrs. and SS energy: 93.486 (S_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: 406 Temperature: 1.285714 Total energy: -1343.066329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.066329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.776603 (E_RNA) where: Base-Base interactions energy: -908.378 where: short stacking energy: -410.991 Base-Backbone interact. energy: -3.771 local terms energy: -520.627191 where: bonds (distance) C4'-P energy: -102.781 bonds (distance) P-C4' energy: -124.960 flat angles C4'-P-C4' energy: -120.798 flat angles P-C4'-P energy: -65.587 tors. eta vs tors. theta energy: -106.502 Dist. restrs. and SS energy: 89.710 (S_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: 406 Temperature: 1.350000 Total energy: -1205.172491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.172491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.959079 (E_RNA) where: Base-Base interactions energy: -843.154 where: short stacking energy: -364.835 Base-Backbone interact. energy: -1.768 local terms energy: -457.037399 where: bonds (distance) C4'-P energy: -119.610 bonds (distance) P-C4' energy: -95.924 flat angles C4'-P-C4' energy: -112.319 flat angles P-C4'-P energy: -48.171 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: 96.787 (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: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2241.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.885401 (E_RNA) where: Base-Base interactions energy: -1576.615 where: short stacking energy: -739.471 Base-Backbone interact. energy: 1.465 local terms energy: -756.735118 where: bonds (distance) C4'-P energy: -144.993 bonds (distance) P-C4' energy: -139.603 flat angles C4'-P-C4' energy: -168.736 flat angles P-C4'-P energy: -85.650 tors. eta vs tors. theta energy: -217.753 Dist. restrs. and SS energy: 90.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -2166.653720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.653720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.816680 (E_RNA) where: Base-Base interactions energy: -1521.561 where: short stacking energy: -681.847 Base-Backbone interact. energy: -2.053 local terms energy: -720.203243 where: bonds (distance) C4'-P energy: -128.296 bonds (distance) P-C4' energy: -131.333 flat angles C4'-P-C4' energy: -140.943 flat angles P-C4'-P energy: -112.919 tors. eta vs tors. theta energy: -206.712 Dist. restrs. and SS energy: 77.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -2060.804060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.804060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.453605 (E_RNA) where: Base-Base interactions energy: -1461.155 where: short stacking energy: -647.180 Base-Backbone interact. energy: -1.765 local terms energy: -679.533399 where: bonds (distance) C4'-P energy: -127.453 bonds (distance) P-C4' energy: -141.924 flat angles C4'-P-C4' energy: -143.590 flat angles P-C4'-P energy: -79.965 tors. eta vs tors. theta energy: -186.601 Dist. restrs. and SS energy: 81.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -1798.032934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.032934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.088118 (E_RNA) where: Base-Base interactions energy: -1285.169 where: short stacking energy: -553.393 Base-Backbone interact. energy: -1.835 local terms energy: -614.084036 where: bonds (distance) C4'-P energy: -128.084 bonds (distance) P-C4' energy: -123.168 flat angles C4'-P-C4' energy: -126.213 flat angles P-C4'-P energy: -77.307 tors. eta vs tors. theta energy: -159.312 Dist. restrs. and SS energy: 103.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -1743.586641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.586641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.579379 (E_RNA) where: Base-Base interactions energy: -1216.126 where: short stacking energy: -562.161 Base-Backbone interact. energy: -0.951 local terms energy: -616.502451 where: bonds (distance) C4'-P energy: -133.288 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -136.488 flat angles P-C4'-P energy: -79.848 tors. eta vs tors. theta energy: -152.917 Dist. restrs. and SS energy: 89.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -1551.267988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.267988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.997302 (E_RNA) where: Base-Base interactions energy: -1086.078 where: short stacking energy: -473.065 Base-Backbone interact. energy: -1.682 local terms energy: -547.236696 where: bonds (distance) C4'-P energy: -105.104 bonds (distance) P-C4' energy: -105.793 flat angles C4'-P-C4' energy: -132.186 flat angles P-C4'-P energy: -67.537 tors. eta vs tors. theta energy: -136.616 Dist. restrs. and SS energy: 83.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -1330.706250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1330.706250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.703022 (E_RNA) where: Base-Base interactions energy: -933.623 where: short stacking energy: -440.409 Base-Backbone interact. energy: 4.388 local terms energy: -492.467978 where: bonds (distance) C4'-P energy: -106.759 bonds (distance) P-C4' energy: -102.843 flat angles C4'-P-C4' energy: -121.095 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -113.589 Dist. restrs. and SS energy: 90.997 (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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1169.493171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.493171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.532804 (E_RNA) where: Base-Base interactions energy: -803.604 where: short stacking energy: -343.924 Base-Backbone interact. energy: 7.321 local terms energy: -484.250045 where: bonds (distance) C4'-P energy: -109.981 bonds (distance) P-C4' energy: -132.889 flat angles C4'-P-C4' energy: -101.437 flat angles P-C4'-P energy: -59.835 tors. eta vs tors. theta energy: -80.108 Dist. restrs. and SS energy: 111.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2235.764264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.764264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.335414 (E_RNA) where: Base-Base interactions energy: -1555.793 where: short stacking energy: -712.374 Base-Backbone interact. energy: -1.511 local terms energy: -759.031269 where: bonds (distance) C4'-P energy: -138.983 bonds (distance) P-C4' energy: -142.062 flat angles C4'-P-C4' energy: -158.378 flat angles P-C4'-P energy: -106.519 tors. eta vs tors. theta energy: -213.089 Dist. restrs. and SS energy: 80.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -2145.682049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.682049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.428291 (E_RNA) where: Base-Base interactions energy: -1505.130 where: short stacking energy: -676.108 Base-Backbone interact. energy: 0.990 local terms energy: -726.288743 where: bonds (distance) C4'-P energy: -146.088 bonds (distance) P-C4' energy: -132.853 flat angles C4'-P-C4' energy: -155.673 flat angles P-C4'-P energy: -93.868 tors. eta vs tors. theta energy: -197.807 Dist. restrs. and SS energy: 84.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -2000.011449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.011449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.266535 (E_RNA) where: Base-Base interactions energy: -1418.814 where: short stacking energy: -623.239 Base-Backbone interact. energy: -2.498 local terms energy: -671.955139 where: bonds (distance) C4'-P energy: -109.793 bonds (distance) P-C4' energy: -142.929 flat angles C4'-P-C4' energy: -155.966 flat angles P-C4'-P energy: -93.571 tors. eta vs tors. theta energy: -169.696 Dist. restrs. and SS energy: 93.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -1798.557603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.557603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.120690 (E_RNA) where: Base-Base interactions energy: -1244.852 where: short stacking energy: -574.700 Base-Backbone interact. energy: -1.110 local terms energy: -643.158222 where: bonds (distance) C4'-P energy: -129.563 bonds (distance) P-C4' energy: -108.436 flat angles C4'-P-C4' energy: -146.571 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -166.974 Dist. restrs. and SS energy: 90.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -1694.703075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.703075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.563471 (E_RNA) where: Base-Base interactions energy: -1181.955 where: short stacking energy: -564.121 Base-Backbone interact. energy: -3.071 local terms energy: -593.536686 where: bonds (distance) C4'-P energy: -86.226 bonds (distance) P-C4' energy: -134.182 flat angles C4'-P-C4' energy: -134.980 flat angles P-C4'-P energy: -90.051 tors. eta vs tors. theta energy: -148.098 Dist. restrs. and SS energy: 83.860 (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: 2 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -1596.626433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.626433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.865550 (E_RNA) where: Base-Base interactions energy: -1097.825 where: short stacking energy: -480.749 Base-Backbone interact. energy: 1.808 local terms energy: -577.848552 where: bonds (distance) C4'-P energy: -111.160 bonds (distance) P-C4' energy: -100.282 flat angles C4'-P-C4' energy: -140.023 flat angles P-C4'-P energy: -85.816 tors. eta vs tors. theta energy: -140.569 Dist. restrs. and SS energy: 77.239 (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: 4 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -1331.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.123839 (E_RNA) where: Base-Base interactions energy: -909.715 where: short stacking energy: -414.021 Base-Backbone interact. energy: -3.275 local terms energy: -524.133884 where: bonds (distance) C4'-P energy: -126.490 bonds (distance) P-C4' energy: -122.832 flat angles C4'-P-C4' energy: -112.072 flat angles P-C4'-P energy: -62.965 tors. eta vs tors. theta energy: -99.775 Dist. restrs. and SS energy: 105.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1204.852071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.852071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.069369 (E_RNA) where: Base-Base interactions energy: -851.199 where: short stacking energy: -367.487 Base-Backbone interact. energy: -1.893 local terms energy: -463.976910 where: bonds (distance) C4'-P energy: -112.469 bonds (distance) P-C4' energy: -93.004 flat angles C4'-P-C4' energy: -95.201 flat angles P-C4'-P energy: -67.915 tors. eta vs tors. theta energy: -95.387 Dist. restrs. and SS energy: 112.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2286.072100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.072100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.201789 (E_RNA) where: Base-Base interactions energy: -1589.613 where: short stacking energy: -729.052 Base-Backbone interact. energy: -2.720 local terms energy: -782.868360 where: bonds (distance) C4'-P energy: -137.775 bonds (distance) P-C4' energy: -151.096 flat angles C4'-P-C4' energy: -163.464 flat angles P-C4'-P energy: -114.094 tors. eta vs tors. theta energy: -216.440 Dist. restrs. and SS energy: 89.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -2149.109388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.109388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.156646 (E_RNA) where: Base-Base interactions energy: -1514.363 where: short stacking energy: -660.545 Base-Backbone interact. energy: -0.363 local terms energy: -714.429975 where: bonds (distance) C4'-P energy: -149.836 bonds (distance) P-C4' energy: -123.698 flat angles C4'-P-C4' energy: -146.096 flat angles P-C4'-P energy: -101.042 tors. eta vs tors. theta energy: -193.758 Dist. restrs. and SS energy: 80.047 (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: 6 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -2006.675064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.675064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.433592 (E_RNA) where: Base-Base interactions energy: -1410.450 where: short stacking energy: -619.422 Base-Backbone interact. energy: -1.633 local terms energy: -677.351132 where: bonds (distance) C4'-P energy: -128.110 bonds (distance) P-C4' energy: -130.313 flat angles C4'-P-C4' energy: -150.525 flat angles P-C4'-P energy: -88.596 tors. eta vs tors. theta energy: -179.807 Dist. restrs. and SS energy: 82.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -1790.298954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.298954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.152132 (E_RNA) where: Base-Base interactions energy: -1265.889 where: short stacking energy: -581.205 Base-Backbone interact. energy: 1.838 local terms energy: -618.101459 where: bonds (distance) C4'-P energy: -138.246 bonds (distance) P-C4' energy: -123.636 flat angles C4'-P-C4' energy: -127.534 flat angles P-C4'-P energy: -68.143 tors. eta vs tors. theta energy: -160.543 Dist. restrs. and SS energy: 91.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -1692.953754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.953754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.003308 (E_RNA) where: Base-Base interactions energy: -1168.646 where: short stacking energy: -533.348 Base-Backbone interact. energy: -4.218 local terms energy: -616.139195 where: bonds (distance) C4'-P energy: -132.830 bonds (distance) P-C4' energy: -119.906 flat angles C4'-P-C4' energy: -126.770 flat angles P-C4'-P energy: -82.337 tors. eta vs tors. theta energy: -154.297 Dist. restrs. and SS energy: 96.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -1577.225988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.225988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.024423 (E_RNA) where: Base-Base interactions energy: -1084.273 where: short stacking energy: -475.213 Base-Backbone interact. energy: -0.280 local terms energy: -569.470930 where: bonds (distance) C4'-P energy: -107.368 bonds (distance) P-C4' energy: -126.226 flat angles C4'-P-C4' energy: -127.844 flat angles P-C4'-P energy: -76.041 tors. eta vs tors. theta energy: -131.993 Dist. restrs. and SS energy: 76.798 (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: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -1313.669513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.669513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.232123 (E_RNA) where: Base-Base interactions energy: -892.195 where: short stacking energy: -406.716 Base-Backbone interact. energy: 2.628 local terms energy: -519.665303 where: bonds (distance) C4'-P energy: -116.158 bonds (distance) P-C4' energy: -128.312 flat angles C4'-P-C4' energy: -119.395 flat angles P-C4'-P energy: -60.871 tors. eta vs tors. theta energy: -94.930 Dist. restrs. and SS energy: 95.563 (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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1209.417793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1209.417793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.396285 (E_RNA) where: Base-Base interactions energy: -886.572 where: short stacking energy: -374.773 Base-Backbone interact. energy: 2.701 local terms energy: -433.524647 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -107.540 flat angles C4'-P-C4' energy: -90.105 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -79.362 Dist. restrs. and SS energy: 107.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2206.139709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.139709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.359542 (E_RNA) where: Base-Base interactions energy: -1526.758 where: short stacking energy: -711.225 Base-Backbone interact. energy: 0.224 local terms energy: -755.825167 where: bonds (distance) C4'-P energy: -148.139 bonds (distance) P-C4' energy: -143.020 flat angles C4'-P-C4' energy: -153.440 flat angles P-C4'-P energy: -100.553 tors. eta vs tors. theta energy: -210.673 Dist. restrs. and SS energy: 76.220 (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: 7 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -2124.032159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.032159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.319591 (E_RNA) where: Base-Base interactions energy: -1520.112 where: short stacking energy: -701.761 Base-Backbone interact. energy: -0.422 local terms energy: -686.784924 where: bonds (distance) C4'-P energy: -125.263 bonds (distance) P-C4' energy: -132.457 flat angles C4'-P-C4' energy: -148.803 flat angles P-C4'-P energy: -82.327 tors. eta vs tors. theta energy: -197.935 Dist. restrs. and SS energy: 83.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -2020.197677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.197677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.521526 (E_RNA) where: Base-Base interactions energy: -1395.659 where: short stacking energy: -603.555 Base-Backbone interact. energy: -1.464 local terms energy: -706.398308 where: bonds (distance) C4'-P energy: -140.546 bonds (distance) P-C4' energy: -148.551 flat angles C4'-P-C4' energy: -146.697 flat angles P-C4'-P energy: -87.627 tors. eta vs tors. theta energy: -182.977 Dist. restrs. and SS energy: 83.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -1763.416099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.416099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.181819 (E_RNA) where: Base-Base interactions energy: -1207.883 where: short stacking energy: -541.729 Base-Backbone interact. energy: -0.422 local terms energy: -644.876261 where: bonds (distance) C4'-P energy: -125.194 bonds (distance) P-C4' energy: -131.612 flat angles C4'-P-C4' energy: -134.158 flat angles P-C4'-P energy: -92.763 tors. eta vs tors. theta energy: -161.149 Dist. restrs. and SS energy: 89.766 (S_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: 410 Temperature: 1.157143 Total energy: -1660.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.338412 (E_RNA) where: Base-Base interactions energy: -1156.932 where: short stacking energy: -499.681 Base-Backbone interact. energy: 5.971 local terms energy: -588.377247 where: bonds (distance) C4'-P energy: -119.991 bonds (distance) P-C4' energy: -108.953 flat angles C4'-P-C4' energy: -141.117 flat angles P-C4'-P energy: -80.750 tors. eta vs tors. theta energy: -137.567 Dist. restrs. and SS energy: 79.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -1639.042407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.042407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.070849 (E_RNA) where: Base-Base interactions energy: -1124.656 where: short stacking energy: -513.138 Base-Backbone interact. energy: -3.054 local terms energy: -589.361201 where: bonds (distance) C4'-P energy: -109.661 bonds (distance) P-C4' energy: -134.651 flat angles C4'-P-C4' energy: -132.660 flat angles P-C4'-P energy: -69.078 tors. eta vs tors. theta energy: -143.311 Dist. restrs. and SS energy: 78.028 (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: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -1321.071050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1321.071050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.765624 (E_RNA) where: Base-Base interactions energy: -867.777 where: short stacking energy: -399.455 Base-Backbone interact. energy: -2.820 local terms energy: -533.168722 where: bonds (distance) C4'-P energy: -114.812 bonds (distance) P-C4' energy: -120.870 flat angles C4'-P-C4' energy: -112.718 flat angles P-C4'-P energy: -75.353 tors. eta vs tors. theta energy: -109.415 Dist. restrs. and SS energy: 82.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1156.957063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.957063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.469398 (E_RNA) where: Base-Base interactions energy: -805.489 where: short stacking energy: -371.206 Base-Backbone interact. energy: 4.237 local terms energy: -466.216831 where: bonds (distance) C4'-P energy: -112.554 bonds (distance) P-C4' energy: -115.599 flat angles C4'-P-C4' energy: -104.433 flat angles P-C4'-P energy: -57.067 tors. eta vs tors. theta energy: -76.564 Dist. restrs. and SS energy: 110.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2218.519866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.519866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.523564 (E_RNA) where: Base-Base interactions energy: -1533.909 where: short stacking energy: -685.936 Base-Backbone interact. energy: -2.314 local terms energy: -768.299837 where: bonds (distance) C4'-P energy: -144.253 bonds (distance) P-C4' energy: -141.886 flat angles C4'-P-C4' energy: -156.741 flat angles P-C4'-P energy: -110.420 tors. eta vs tors. theta energy: -215.000 Dist. restrs. and SS energy: 86.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -2131.806563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.806563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.307052 (E_RNA) where: Base-Base interactions energy: -1504.997 where: short stacking energy: -670.037 Base-Backbone interact. energy: 0.140 local terms energy: -704.449492 where: bonds (distance) C4'-P energy: -131.835 bonds (distance) P-C4' energy: -141.287 flat angles C4'-P-C4' energy: -142.872 flat angles P-C4'-P energy: -96.100 tors. eta vs tors. theta energy: -192.355 Dist. restrs. and SS energy: 77.500 (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: 6 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -1986.812612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.812612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.078771 (E_RNA) where: Base-Base interactions energy: -1407.516 where: short stacking energy: -613.965 Base-Backbone interact. energy: -1.761 local terms energy: -660.801206 where: bonds (distance) C4'-P energy: -116.080 bonds (distance) P-C4' energy: -134.662 flat angles C4'-P-C4' energy: -145.472 flat angles P-C4'-P energy: -87.776 tors. eta vs tors. theta energy: -176.811 Dist. restrs. and SS energy: 83.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -1771.430956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.430956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.701320 (E_RNA) where: Base-Base interactions energy: -1234.344 where: short stacking energy: -559.009 Base-Backbone interact. energy: -3.462 local terms energy: -624.895942 where: bonds (distance) C4'-P energy: -143.260 bonds (distance) P-C4' energy: -113.596 flat angles C4'-P-C4' energy: -129.053 flat angles P-C4'-P energy: -88.332 tors. eta vs tors. theta energy: -150.655 Dist. restrs. and SS energy: 91.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -1679.759637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.759637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.881048 (E_RNA) where: Base-Base interactions energy: -1171.561 where: short stacking energy: -536.771 Base-Backbone interact. energy: -0.500 local terms energy: -589.820406 where: bonds (distance) C4'-P energy: -109.150 bonds (distance) P-C4' energy: -128.791 flat angles C4'-P-C4' energy: -129.494 flat angles P-C4'-P energy: -80.114 tors. eta vs tors. theta energy: -142.271 Dist. restrs. and SS energy: 82.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -1639.696317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.696317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.026790 (E_RNA) where: Base-Base interactions energy: -1173.776 where: short stacking energy: -495.982 Base-Backbone interact. energy: -2.294 local terms energy: -544.956704 where: bonds (distance) C4'-P energy: -107.822 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -114.337 flat angles P-C4'-P energy: -63.202 tors. eta vs tors. theta energy: -144.011 Dist. restrs. and SS energy: 81.330 (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: 4 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -1369.731012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.731012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1468.151546 (E_RNA) where: Base-Base interactions energy: -929.098 where: short stacking energy: -417.506 Base-Backbone interact. energy: 5.384 local terms energy: -544.437530 where: bonds (distance) C4'-P energy: -115.866 bonds (distance) P-C4' energy: -123.566 flat angles C4'-P-C4' energy: -121.077 flat angles P-C4'-P energy: -73.267 tors. eta vs tors. theta energy: -110.661 Dist. restrs. and SS energy: 98.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1123.207070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.207070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.049310 (E_RNA) where: Base-Base interactions energy: -791.030 where: short stacking energy: -331.197 Base-Backbone interact. energy: 4.147 local terms energy: -450.166279 where: bonds (distance) C4'-P energy: -107.269 bonds (distance) P-C4' energy: -116.874 flat angles C4'-P-C4' energy: -100.251 flat angles P-C4'-P energy: -60.084 tors. eta vs tors. theta energy: -65.688 Dist. restrs. and SS energy: 113.842 (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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2233.113201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.113201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.824776 (E_RNA) where: Base-Base interactions energy: -1546.692 where: short stacking energy: -720.997 Base-Backbone interact. energy: -4.671 local terms energy: -757.462434 where: bonds (distance) C4'-P energy: -143.890 bonds (distance) P-C4' energy: -144.996 flat angles C4'-P-C4' energy: -153.458 flat angles P-C4'-P energy: -100.081 tors. eta vs tors. theta energy: -215.037 Dist. restrs. and SS energy: 75.712 (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: 7 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -2134.141453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.141453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.657077 (E_RNA) where: Base-Base interactions energy: -1469.998 where: short stacking energy: -663.486 Base-Backbone interact. energy: -2.790 local terms energy: -740.868442 where: bonds (distance) C4'-P energy: -149.815 bonds (distance) P-C4' energy: -133.286 flat angles C4'-P-C4' energy: -155.540 flat angles P-C4'-P energy: -114.056 tors. eta vs tors. theta energy: -188.171 Dist. restrs. and SS energy: 79.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -2004.702860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.702860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.197827 (E_RNA) where: Base-Base interactions energy: -1428.017 where: short stacking energy: -637.969 Base-Backbone interact. energy: 2.362 local terms energy: -661.542588 where: bonds (distance) C4'-P energy: -122.678 bonds (distance) P-C4' energy: -123.434 flat angles C4'-P-C4' energy: -156.168 flat angles P-C4'-P energy: -90.381 tors. eta vs tors. theta energy: -168.882 Dist. restrs. and SS energy: 82.495 (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: 8 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -1776.687258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.687258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.552932 (E_RNA) where: Base-Base interactions energy: -1235.799 where: short stacking energy: -565.527 Base-Backbone interact. energy: 1.825 local terms energy: -630.579057 where: bonds (distance) C4'-P energy: -123.731 bonds (distance) P-C4' energy: -138.351 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -76.221 tors. eta vs tors. theta energy: -155.852 Dist. restrs. and SS energy: 87.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -1645.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.542849 (E_RNA) where: Base-Base interactions energy: -1157.238 where: short stacking energy: -512.477 Base-Backbone interact. energy: -2.282 local terms energy: -567.022098 where: bonds (distance) C4'-P energy: -125.167 bonds (distance) P-C4' energy: -106.269 flat angles C4'-P-C4' energy: -135.019 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -140.758 Dist. restrs. and SS energy: 80.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -1598.169173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.169173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.787301 (E_RNA) where: Base-Base interactions energy: -1122.802 where: short stacking energy: -481.948 Base-Backbone interact. energy: -4.384 local terms energy: -569.601731 where: bonds (distance) C4'-P energy: -113.622 bonds (distance) P-C4' energy: -108.825 flat angles C4'-P-C4' energy: -119.146 flat angles P-C4'-P energy: -88.200 tors. eta vs tors. theta energy: -139.809 Dist. restrs. and SS energy: 98.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -1349.026916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.026916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.289684 (E_RNA) where: Base-Base interactions energy: -887.513 where: short stacking energy: -433.757 Base-Backbone interact. energy: -2.906 local terms energy: -549.870563 where: bonds (distance) C4'-P energy: -129.242 bonds (distance) P-C4' energy: -121.570 flat angles C4'-P-C4' energy: -124.693 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -108.297 Dist. restrs. and SS energy: 91.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1147.737234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.737234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.882689 (E_RNA) where: Base-Base interactions energy: -814.933 where: short stacking energy: -371.735 Base-Backbone interact. energy: 0.935 local terms energy: -437.885034 where: bonds (distance) C4'-P energy: -93.147 bonds (distance) P-C4' energy: -108.806 flat angles C4'-P-C4' energy: -99.964 flat angles P-C4'-P energy: -56.837 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 104.145 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2194.943049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.943049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.476105 (E_RNA) where: Base-Base interactions energy: -1554.130 where: short stacking energy: -691.636 Base-Backbone interact. energy: 1.238 local terms energy: -721.583822 where: bonds (distance) C4'-P energy: -126.108 bonds (distance) P-C4' energy: -131.825 flat angles C4'-P-C4' energy: -151.672 flat angles P-C4'-P energy: -103.674 tors. eta vs tors. theta energy: -208.305 Dist. restrs. and SS energy: 79.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -2116.106817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.106817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.964108 (E_RNA) where: Base-Base interactions energy: -1480.544 where: short stacking energy: -645.678 Base-Backbone interact. energy: -3.774 local terms energy: -712.645699 where: bonds (distance) C4'-P energy: -133.407 bonds (distance) P-C4' energy: -140.048 flat angles C4'-P-C4' energy: -154.518 flat angles P-C4'-P energy: -99.959 tors. eta vs tors. theta energy: -184.714 Dist. restrs. and SS energy: 80.857 (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: 413 Temperature: 1.028571 Total energy: -1986.690535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.690535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.269891 (E_RNA) where: Base-Base interactions energy: -1394.473 where: short stacking energy: -633.476 Base-Backbone interact. energy: -3.302 local terms energy: -667.495070 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -124.535 flat angles C4'-P-C4' energy: -131.677 flat angles P-C4'-P energy: -96.302 tors. eta vs tors. theta energy: -179.899 Dist. restrs. and SS energy: 78.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -1801.737108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.737108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.326497 (E_RNA) where: Base-Base interactions energy: -1246.069 where: short stacking energy: -586.343 Base-Backbone interact. energy: -2.149 local terms energy: -637.108092 where: bonds (distance) C4'-P energy: -119.891 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -126.723 flat angles P-C4'-P energy: -94.836 tors. eta vs tors. theta energy: -163.105 Dist. restrs. and SS energy: 83.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -1660.724385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.724385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.821396 (E_RNA) where: Base-Base interactions energy: -1164.721 where: short stacking energy: -538.280 Base-Backbone interact. energy: -1.730 local terms energy: -587.370241 where: bonds (distance) C4'-P energy: -122.167 bonds (distance) P-C4' energy: -126.130 flat angles C4'-P-C4' energy: -127.383 flat angles P-C4'-P energy: -63.274 tors. eta vs tors. theta energy: -148.417 Dist. restrs. and SS energy: 93.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -1623.695083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.695083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.720620 (E_RNA) where: Base-Base interactions energy: -1152.124 where: short stacking energy: -523.758 Base-Backbone interact. energy: -1.706 local terms energy: -561.890585 where: bonds (distance) C4'-P energy: -134.010 bonds (distance) P-C4' energy: -104.422 flat angles C4'-P-C4' energy: -128.214 flat angles P-C4'-P energy: -69.603 tors. eta vs tors. theta energy: -125.642 Dist. restrs. and SS energy: 92.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -1327.616869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.616869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.671238 (E_RNA) where: Base-Base interactions energy: -919.435 where: short stacking energy: -395.764 Base-Backbone interact. energy: 1.377 local terms energy: -499.613317 where: bonds (distance) C4'-P energy: -119.505 bonds (distance) P-C4' energy: -107.969 flat angles C4'-P-C4' energy: -96.525 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: 90.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1165.759469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1165.759469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.026660 (E_RNA) where: Base-Base interactions energy: -806.748 where: short stacking energy: -371.478 Base-Backbone interact. energy: -2.123 local terms energy: -477.155851 where: bonds (distance) C4'-P energy: -107.193 bonds (distance) P-C4' energy: -118.591 flat angles C4'-P-C4' energy: -106.787 flat angles P-C4'-P energy: -65.011 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: 120.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2235.056596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.056596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.940884 (E_RNA) where: Base-Base interactions energy: -1562.368 where: short stacking energy: -716.741 Base-Backbone interact. energy: -2.122 local terms energy: -753.450922 where: bonds (distance) C4'-P energy: -137.972 bonds (distance) P-C4' energy: -136.012 flat angles C4'-P-C4' energy: -157.397 flat angles P-C4'-P energy: -100.348 tors. eta vs tors. theta energy: -221.722 Dist. restrs. and SS energy: 82.884 (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: 7 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -2164.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.855795 (E_RNA) where: Base-Base interactions energy: -1543.648 where: short stacking energy: -694.238 Base-Backbone interact. energy: -0.653 local terms energy: -706.554667 where: bonds (distance) C4'-P energy: -122.412 bonds (distance) P-C4' energy: -134.990 flat angles C4'-P-C4' energy: -158.684 flat angles P-C4'-P energy: -90.009 tors. eta vs tors. theta energy: -200.460 Dist. restrs. and SS energy: 86.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -1990.680377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.680377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.151500 (E_RNA) where: Base-Base interactions energy: -1396.220 where: short stacking energy: -613.590 Base-Backbone interact. energy: 1.004 local terms energy: -672.936261 where: bonds (distance) C4'-P energy: -128.655 bonds (distance) P-C4' energy: -151.458 flat angles C4'-P-C4' energy: -139.797 flat angles P-C4'-P energy: -81.338 tors. eta vs tors. theta energy: -171.687 Dist. restrs. and SS energy: 77.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -1784.808003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.808003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.947170 (E_RNA) where: Base-Base interactions energy: -1265.877 where: short stacking energy: -565.134 Base-Backbone interact. energy: -5.059 local terms energy: -593.010637 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -119.158 flat angles C4'-P-C4' energy: -129.609 flat angles P-C4'-P energy: -78.587 tors. eta vs tors. theta energy: -158.109 Dist. restrs. and SS energy: 79.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -1676.544989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.544989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.500782 (E_RNA) where: Base-Base interactions energy: -1174.847 where: short stacking energy: -531.534 Base-Backbone interact. energy: -2.970 local terms energy: -582.683727 where: bonds (distance) C4'-P energy: -107.197 bonds (distance) P-C4' energy: -123.104 flat angles C4'-P-C4' energy: -115.056 flat angles P-C4'-P energy: -102.285 tors. eta vs tors. theta energy: -135.042 Dist. restrs. and SS energy: 83.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -1584.739155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.739155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.117826 (E_RNA) where: Base-Base interactions energy: -1116.849 where: short stacking energy: -513.275 Base-Backbone interact. energy: 0.116 local terms energy: -569.385600 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -124.501 flat angles C4'-P-C4' energy: -104.449 flat angles P-C4'-P energy: -75.620 tors. eta vs tors. theta energy: -157.122 Dist. restrs. and SS energy: 101.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -1318.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1318.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1415.837051 (E_RNA) where: Base-Base interactions energy: -923.127 where: short stacking energy: -427.693 Base-Backbone interact. energy: -3.013 local terms energy: -489.697167 where: bonds (distance) C4'-P energy: -91.003 bonds (distance) P-C4' energy: -117.955 flat angles C4'-P-C4' energy: -99.936 flat angles P-C4'-P energy: -74.173 tors. eta vs tors. theta energy: -106.631 Dist. restrs. and SS energy: 97.550 (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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1115.798098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.798098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.305208 (E_RNA) where: Base-Base interactions energy: -770.720 where: short stacking energy: -351.278 Base-Backbone interact. energy: -2.882 local terms energy: -456.703654 where: bonds (distance) C4'-P energy: -89.230 bonds (distance) P-C4' energy: -117.689 flat angles C4'-P-C4' energy: -118.118 flat angles P-C4'-P energy: -54.837 tors. eta vs tors. theta energy: -76.830 Dist. restrs. and SS energy: 114.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2256.273708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.273708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.731606 (E_RNA) where: Base-Base interactions energy: -1576.700 where: short stacking energy: -723.913 Base-Backbone interact. energy: -2.038 local terms energy: -758.993840 where: bonds (distance) C4'-P energy: -131.451 bonds (distance) P-C4' energy: -143.858 flat angles C4'-P-C4' energy: -136.221 flat angles P-C4'-P energy: -123.792 tors. eta vs tors. theta energy: -223.671 Dist. restrs. and SS energy: 81.458 (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: 415 Temperature: 0.964286 Total energy: -2128.232580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.232580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.697676 (E_RNA) where: Base-Base interactions energy: -1506.421 where: short stacking energy: -662.098 Base-Backbone interact. energy: -2.813 local terms energy: -706.463497 where: bonds (distance) C4'-P energy: -130.810 bonds (distance) P-C4' energy: -126.164 flat angles C4'-P-C4' energy: -152.501 flat angles P-C4'-P energy: -100.787 tors. eta vs tors. theta energy: -196.201 Dist. restrs. and SS energy: 87.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -1999.333721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.333721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.837026 (E_RNA) where: Base-Base interactions energy: -1417.590 where: short stacking energy: -617.167 Base-Backbone interact. energy: 3.276 local terms energy: -673.523124 where: bonds (distance) C4'-P energy: -139.032 bonds (distance) P-C4' energy: -125.451 flat angles C4'-P-C4' energy: -140.547 flat angles P-C4'-P energy: -92.462 tors. eta vs tors. theta energy: -176.031 Dist. restrs. and SS energy: 88.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -1840.843851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.843851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.159596 (E_RNA) where: Base-Base interactions energy: -1294.295 where: short stacking energy: -565.834 Base-Backbone interact. energy: 3.298 local terms energy: -647.162095 where: bonds (distance) C4'-P energy: -150.435 bonds (distance) P-C4' energy: -138.453 flat angles C4'-P-C4' energy: -116.969 flat angles P-C4'-P energy: -99.054 tors. eta vs tors. theta energy: -142.251 Dist. restrs. and SS energy: 97.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -1666.438264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.438264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.023709 (E_RNA) where: Base-Base interactions energy: -1145.194 where: short stacking energy: -532.126 Base-Backbone interact. energy: -0.120 local terms energy: -600.709643 where: bonds (distance) C4'-P energy: -136.044 bonds (distance) P-C4' energy: -91.729 flat angles C4'-P-C4' energy: -143.174 flat angles P-C4'-P energy: -97.170 tors. eta vs tors. theta energy: -132.592 Dist. restrs. and SS energy: 79.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -1572.068354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.068354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.146319 (E_RNA) where: Base-Base interactions energy: -1131.736 where: short stacking energy: -505.965 Base-Backbone interact. energy: 3.674 local terms energy: -555.084085 where: bonds (distance) C4'-P energy: -101.608 bonds (distance) P-C4' energy: -118.479 flat angles C4'-P-C4' energy: -112.525 flat angles P-C4'-P energy: -78.800 tors. eta vs tors. theta energy: -143.672 Dist. restrs. and SS energy: 111.078 (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: 4 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -1369.048264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1369.048264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.587718 (E_RNA) where: Base-Base interactions energy: -928.059 where: short stacking energy: -451.271 Base-Backbone interact. energy: 0.195 local terms energy: -536.723753 where: bonds (distance) C4'-P energy: -112.420 bonds (distance) P-C4' energy: -121.148 flat angles C4'-P-C4' energy: -126.646 flat angles P-C4'-P energy: -69.587 tors. eta vs tors. theta energy: -106.923 Dist. restrs. and SS energy: 95.539 (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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1077.864878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.864878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1197.118972 (E_RNA) where: Base-Base interactions energy: -751.844 where: short stacking energy: -330.958 Base-Backbone interact. energy: 1.164 local terms energy: -446.439688 where: bonds (distance) C4'-P energy: -103.574 bonds (distance) P-C4' energy: -111.209 flat angles C4'-P-C4' energy: -110.029 flat angles P-C4'-P energy: -58.838 tors. eta vs tors. theta energy: -62.789 Dist. restrs. and SS energy: 119.254 (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: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2255.418854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.418854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.084188 (E_RNA) where: Base-Base interactions energy: -1557.076 where: short stacking energy: -713.279 Base-Backbone interact. energy: -0.685 local terms energy: -776.322844 where: bonds (distance) C4'-P energy: -135.178 bonds (distance) P-C4' energy: -154.239 flat angles C4'-P-C4' energy: -156.696 flat angles P-C4'-P energy: -112.168 tors. eta vs tors. theta energy: -218.042 Dist. restrs. and SS energy: 78.665 (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: 7 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -2119.340827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.340827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.739965 (E_RNA) where: Base-Base interactions energy: -1492.542 where: short stacking energy: -669.840 Base-Backbone interact. energy: -2.689 local terms energy: -701.509786 where: bonds (distance) C4'-P energy: -140.941 bonds (distance) P-C4' energy: -132.047 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -92.250 tors. eta vs tors. theta energy: -205.609 Dist. restrs. and SS energy: 77.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -1973.641108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.641108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.677526 (E_RNA) where: Base-Base interactions energy: -1416.198 where: short stacking energy: -612.514 Base-Backbone interact. energy: -0.101 local terms energy: -654.378805 where: bonds (distance) C4'-P energy: -117.443 bonds (distance) P-C4' energy: -138.215 flat angles C4'-P-C4' energy: -137.035 flat angles P-C4'-P energy: -90.583 tors. eta vs tors. theta energy: -171.102 Dist. restrs. and SS energy: 97.036 (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: 8 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -1808.351388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.351388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.173092 (E_RNA) where: Base-Base interactions energy: -1322.058 where: short stacking energy: -566.582 Base-Backbone interact. energy: -2.539 local terms energy: -580.575512 where: bonds (distance) C4'-P energy: -99.074 bonds (distance) P-C4' energy: -124.717 flat angles C4'-P-C4' energy: -132.783 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -139.126 Dist. restrs. and SS energy: 96.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -1673.615325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.615325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.034245 (E_RNA) where: Base-Base interactions energy: -1151.213 where: short stacking energy: -525.184 Base-Backbone interact. energy: 6.434 local terms energy: -606.255222 where: bonds (distance) C4'-P energy: -114.242 bonds (distance) P-C4' energy: -128.223 flat angles C4'-P-C4' energy: -149.731 flat angles P-C4'-P energy: -69.335 tors. eta vs tors. theta energy: -144.724 Dist. restrs. and SS energy: 77.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -1534.659293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.659293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.577024 (E_RNA) where: Base-Base interactions energy: -1075.546 where: short stacking energy: -487.473 Base-Backbone interact. energy: -0.396 local terms energy: -560.634589 where: bonds (distance) C4'-P energy: -111.677 bonds (distance) P-C4' energy: -122.880 flat angles C4'-P-C4' energy: -126.772 flat angles P-C4'-P energy: -59.623 tors. eta vs tors. theta energy: -139.682 Dist. restrs. and SS energy: 101.918 (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: 4 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -1343.585844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.585844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.211324 (E_RNA) where: Base-Base interactions energy: -934.359 where: short stacking energy: -451.329 Base-Backbone interact. energy: 1.507 local terms energy: -495.360262 where: bonds (distance) C4'-P energy: -105.938 bonds (distance) P-C4' energy: -119.345 flat angles C4'-P-C4' energy: -115.249 flat angles P-C4'-P energy: -55.208 tors. eta vs tors. theta energy: -99.620 Dist. restrs. and SS energy: 84.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1047.776770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.776770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1173.903863 (E_RNA) where: Base-Base interactions energy: -736.152 where: short stacking energy: -329.974 Base-Backbone interact. energy: -3.118 local terms energy: -434.633993 where: bonds (distance) C4'-P energy: -98.867 bonds (distance) P-C4' energy: -108.567 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -71.655 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 126.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2255.870573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.870573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.183490 (E_RNA) where: Base-Base interactions energy: -1585.482 where: short stacking energy: -713.535 Base-Backbone interact. energy: 5.026 local terms energy: -754.727741 where: bonds (distance) C4'-P energy: -120.325 bonds (distance) P-C4' energy: -158.358 flat angles C4'-P-C4' energy: -161.486 flat angles P-C4'-P energy: -91.979 tors. eta vs tors. theta energy: -222.580 Dist. restrs. and SS energy: 79.313 (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: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -2139.539381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.539381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.347556 (E_RNA) where: Base-Base interactions energy: -1528.010 where: short stacking energy: -681.535 Base-Backbone interact. energy: -2.429 local terms energy: -688.909488 where: bonds (distance) C4'-P energy: -135.189 bonds (distance) P-C4' energy: -113.176 flat angles C4'-P-C4' energy: -144.384 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -196.738 Dist. restrs. and SS energy: 79.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -2009.606832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.606832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.171789 (E_RNA) where: Base-Base interactions energy: -1410.087 where: short stacking energy: -613.670 Base-Backbone interact. energy: 3.100 local terms energy: -686.185207 where: bonds (distance) C4'-P energy: -135.381 bonds (distance) P-C4' energy: -131.992 flat angles C4'-P-C4' energy: -149.251 flat angles P-C4'-P energy: -94.996 tors. eta vs tors. theta energy: -174.566 Dist. restrs. and SS energy: 83.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -1817.856834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.856834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.471242 (E_RNA) where: Base-Base interactions energy: -1296.028 where: short stacking energy: -586.568 Base-Backbone interact. energy: -1.283 local terms energy: -612.160391 where: bonds (distance) C4'-P energy: -118.947 bonds (distance) P-C4' energy: -106.608 flat angles C4'-P-C4' energy: -134.909 flat angles P-C4'-P energy: -87.623 tors. eta vs tors. theta energy: -164.074 Dist. restrs. and SS energy: 91.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -1661.974958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.974958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.209622 (E_RNA) where: Base-Base interactions energy: -1123.384 where: short stacking energy: -521.375 Base-Backbone interact. energy: -3.057 local terms energy: -620.768536 where: bonds (distance) C4'-P energy: -130.710 bonds (distance) P-C4' energy: -135.559 flat angles C4'-P-C4' energy: -131.375 flat angles P-C4'-P energy: -87.230 tors. eta vs tors. theta energy: -135.895 Dist. restrs. and SS energy: 85.235 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1564.350389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.350389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.856046 (E_RNA) where: Base-Base interactions energy: -1083.906 where: short stacking energy: -500.571 Base-Backbone interact. energy: -4.239 local terms energy: -571.711464 where: bonds (distance) C4'-P energy: -120.271 bonds (distance) P-C4' energy: -114.402 flat angles C4'-P-C4' energy: -128.144 flat angles P-C4'-P energy: -70.139 tors. eta vs tors. theta energy: -138.755 Dist. restrs. and SS energy: 95.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -1276.425985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.425985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.530707 (E_RNA) where: Base-Base interactions energy: -842.772 where: short stacking energy: -406.821 Base-Backbone interact. energy: 0.102 local terms energy: -514.860210 where: bonds (distance) C4'-P energy: -104.411 bonds (distance) P-C4' energy: -105.001 flat angles C4'-P-C4' energy: -113.530 flat angles P-C4'-P energy: -79.866 tors. eta vs tors. theta energy: -112.053 Dist. restrs. and SS energy: 81.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1066.374660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.374660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1180.843049 (E_RNA) where: Base-Base interactions energy: -738.536 where: short stacking energy: -313.013 Base-Backbone interact. energy: -1.937 local terms energy: -440.370651 where: bonds (distance) C4'-P energy: -113.436 bonds (distance) P-C4' energy: -110.621 flat angles C4'-P-C4' energy: -100.992 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 114.468 (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: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2259.862125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.862125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.441175 (E_RNA) where: Base-Base interactions energy: -1590.368 where: short stacking energy: -749.433 Base-Backbone interact. energy: 5.568 local terms energy: -753.641985 where: bonds (distance) C4'-P energy: -130.105 bonds (distance) P-C4' energy: -144.470 flat angles C4'-P-C4' energy: -159.802 flat angles P-C4'-P energy: -98.637 tors. eta vs tors. theta energy: -220.628 Dist. restrs. and SS energy: 78.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -2141.646713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.646713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.340588 (E_RNA) where: Base-Base interactions energy: -1515.897 where: short stacking energy: -684.731 Base-Backbone interact. energy: 3.849 local terms energy: -709.292556 where: bonds (distance) C4'-P energy: -125.292 bonds (distance) P-C4' energy: -141.324 flat angles C4'-P-C4' energy: -151.859 flat angles P-C4'-P energy: -94.580 tors. eta vs tors. theta energy: -196.238 Dist. restrs. and SS energy: 79.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -1985.318710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.318710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.965410 (E_RNA) where: Base-Base interactions energy: -1378.012 where: short stacking energy: -611.494 Base-Backbone interact. energy: 1.196 local terms energy: -685.149101 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -139.064 flat angles C4'-P-C4' energy: -135.499 flat angles P-C4'-P energy: -91.151 tors. eta vs tors. theta energy: -180.940 Dist. restrs. and SS energy: 76.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -1804.446892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.446892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.340609 (E_RNA) where: Base-Base interactions energy: -1278.887 where: short stacking energy: -591.320 Base-Backbone interact. energy: 6.243 local terms energy: -625.696905 where: bonds (distance) C4'-P energy: -116.284 bonds (distance) P-C4' energy: -140.331 flat angles C4'-P-C4' energy: -129.177 flat angles P-C4'-P energy: -87.433 tors. eta vs tors. theta energy: -152.473 Dist. restrs. and SS energy: 93.894 (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: 2 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -1679.018205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.018205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.143397 (E_RNA) where: Base-Base interactions energy: -1165.447 where: short stacking energy: -520.816 Base-Backbone interact. energy: -3.141 local terms energy: -592.555447 where: bonds (distance) C4'-P energy: -108.761 bonds (distance) P-C4' energy: -112.693 flat angles C4'-P-C4' energy: -127.524 flat angles P-C4'-P energy: -91.463 tors. eta vs tors. theta energy: -152.113 Dist. restrs. and SS energy: 82.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -1565.155929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.155929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.653554 (E_RNA) where: Base-Base interactions energy: -1104.495 where: short stacking energy: -515.850 Base-Backbone interact. energy: 1.275 local terms energy: -559.434392 where: bonds (distance) C4'-P energy: -108.142 bonds (distance) P-C4' energy: -131.263 flat angles C4'-P-C4' energy: -128.056 flat angles P-C4'-P energy: -57.456 tors. eta vs tors. theta energy: -134.517 Dist. restrs. and SS energy: 97.498 (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: 4 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -1267.308111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1267.308111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.405695 (E_RNA) where: Base-Base interactions energy: -837.843 where: short stacking energy: -422.035 Base-Backbone interact. energy: -1.777 local terms energy: -529.785618 where: bonds (distance) C4'-P energy: -110.633 bonds (distance) P-C4' energy: -125.543 flat angles C4'-P-C4' energy: -121.483 flat angles P-C4'-P energy: -76.643 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 102.098 (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: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1042.872386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.872386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.418615 (E_RNA) where: Base-Base interactions energy: -723.683 where: short stacking energy: -329.971 Base-Backbone interact. energy: 5.059 local terms energy: -435.794250 where: bonds (distance) C4'-P energy: -89.237 bonds (distance) P-C4' energy: -130.460 flat angles C4'-P-C4' energy: -99.659 flat angles P-C4'-P energy: -67.063 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 111.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2257.019830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.019830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.819502 (E_RNA) where: Base-Base interactions energy: -1561.706 where: short stacking energy: -724.953 Base-Backbone interact. energy: 0.256 local terms energy: -770.369204 where: bonds (distance) C4'-P energy: -137.249 bonds (distance) P-C4' energy: -146.382 flat angles C4'-P-C4' energy: -159.337 flat angles P-C4'-P energy: -108.294 tors. eta vs tors. theta energy: -219.107 Dist. restrs. and SS energy: 74.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -2154.350004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.350004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.219330 (E_RNA) where: Base-Base interactions energy: -1506.691 where: short stacking energy: -672.052 Base-Backbone interact. energy: -0.890 local terms energy: -727.638297 where: bonds (distance) C4'-P energy: -133.160 bonds (distance) P-C4' energy: -140.559 flat angles C4'-P-C4' energy: -154.803 flat angles P-C4'-P energy: -106.685 tors. eta vs tors. theta energy: -192.432 Dist. restrs. and SS energy: 80.869 (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: 6 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -2054.871762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.871762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.279817 (E_RNA) where: Base-Base interactions energy: -1450.110 where: short stacking energy: -649.040 Base-Backbone interact. energy: -2.235 local terms energy: -680.935195 where: bonds (distance) C4'-P energy: -132.957 bonds (distance) P-C4' energy: -120.820 flat angles C4'-P-C4' energy: -151.472 flat angles P-C4'-P energy: -88.116 tors. eta vs tors. theta energy: -187.570 Dist. restrs. and SS energy: 78.408 (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: 8 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -1804.272001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.272001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.715256 (E_RNA) where: Base-Base interactions energy: -1275.741 where: short stacking energy: -574.337 Base-Backbone interact. energy: -1.238 local terms energy: -609.736427 where: bonds (distance) C4'-P energy: -118.495 bonds (distance) P-C4' energy: -115.505 flat angles C4'-P-C4' energy: -129.528 flat angles P-C4'-P energy: -82.467 tors. eta vs tors. theta energy: -163.741 Dist. restrs. and SS energy: 82.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -1685.996022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.996022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.757837 (E_RNA) where: Base-Base interactions energy: -1139.114 where: short stacking energy: -518.069 Base-Backbone interact. energy: 3.391 local terms energy: -629.034923 where: bonds (distance) C4'-P energy: -130.745 bonds (distance) P-C4' energy: -124.538 flat angles C4'-P-C4' energy: -147.815 flat angles P-C4'-P energy: -89.943 tors. eta vs tors. theta energy: -135.993 Dist. restrs. and SS energy: 78.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -1554.220855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.220855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.151281 (E_RNA) where: Base-Base interactions energy: -1102.866 where: short stacking energy: -518.340 Base-Backbone interact. energy: -1.347 local terms energy: -547.938279 where: bonds (distance) C4'-P energy: -93.582 bonds (distance) P-C4' energy: -118.014 flat angles C4'-P-C4' energy: -126.054 flat angles P-C4'-P energy: -73.090 tors. eta vs tors. theta energy: -137.198 Dist. restrs. and SS energy: 97.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -1297.189505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.189505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1373.479757 (E_RNA) where: Base-Base interactions energy: -849.637 where: short stacking energy: -393.210 Base-Backbone interact. energy: -1.201 local terms energy: -522.641648 where: bonds (distance) C4'-P energy: -113.929 bonds (distance) P-C4' energy: -109.580 flat angles C4'-P-C4' energy: -117.483 flat angles P-C4'-P energy: -76.902 tors. eta vs tors. theta energy: -104.748 Dist. restrs. and SS energy: 76.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1090.072120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.072120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.773450 (E_RNA) where: Base-Base interactions energy: -754.235 where: short stacking energy: -338.530 Base-Backbone interact. energy: -2.099 local terms energy: -440.439370 where: bonds (distance) C4'-P energy: -95.737 bonds (distance) P-C4' energy: -96.501 flat angles C4'-P-C4' energy: -109.324 flat angles P-C4'-P energy: -73.230 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 106.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2236.944568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.944568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.171121 (E_RNA) where: Base-Base interactions energy: -1583.996 where: short stacking energy: -715.647 Base-Backbone interact. energy: -0.243 local terms energy: -731.931922 where: bonds (distance) C4'-P energy: -136.169 bonds (distance) P-C4' energy: -145.806 flat angles C4'-P-C4' energy: -134.144 flat angles P-C4'-P energy: -101.066 tors. eta vs tors. theta energy: -214.746 Dist. restrs. and SS energy: 79.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -2170.535574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.535574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.605375 (E_RNA) where: Base-Base interactions energy: -1530.318 where: short stacking energy: -681.941 Base-Backbone interact. energy: -1.519 local terms energy: -714.768004 where: bonds (distance) C4'-P energy: -132.870 bonds (distance) P-C4' energy: -149.909 flat angles C4'-P-C4' energy: -146.657 flat angles P-C4'-P energy: -93.750 tors. eta vs tors. theta energy: -191.582 Dist. restrs. and SS energy: 76.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -2029.528483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.528483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.764041 (E_RNA) where: Base-Base interactions energy: -1431.674 where: short stacking energy: -614.567 Base-Backbone interact. energy: -0.891 local terms energy: -680.199654 where: bonds (distance) C4'-P energy: -127.680 bonds (distance) P-C4' energy: -139.741 flat angles C4'-P-C4' energy: -144.297 flat angles P-C4'-P energy: -90.914 tors. eta vs tors. theta energy: -177.568 Dist. restrs. and SS energy: 83.236 (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: 8 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -1798.923135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.923135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.111989 (E_RNA) where: Base-Base interactions energy: -1242.112 where: short stacking energy: -529.183 Base-Backbone interact. energy: -0.999 local terms energy: -649.001088 where: bonds (distance) C4'-P energy: -110.707 bonds (distance) P-C4' energy: -133.440 flat angles C4'-P-C4' energy: -146.799 flat angles P-C4'-P energy: -88.459 tors. eta vs tors. theta energy: -169.596 Dist. restrs. and SS energy: 93.189 (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: 2 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -1664.569487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.569487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.448167 (E_RNA) where: Base-Base interactions energy: -1159.198 where: short stacking energy: -522.179 Base-Backbone interact. energy: -2.661 local terms energy: -588.589061 where: bonds (distance) C4'-P energy: -113.695 bonds (distance) P-C4' energy: -118.347 flat angles C4'-P-C4' energy: -135.043 flat angles P-C4'-P energy: -78.691 tors. eta vs tors. theta energy: -142.812 Dist. restrs. and SS energy: 85.879 (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: 5 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -1562.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.065667 (E_RNA) where: Base-Base interactions energy: -1080.364 where: short stacking energy: -502.852 Base-Backbone interact. energy: -2.500 local terms energy: -564.202071 where: bonds (distance) C4'-P energy: -127.834 bonds (distance) P-C4' energy: -97.854 flat angles C4'-P-C4' energy: -127.554 flat angles P-C4'-P energy: -72.851 tors. eta vs tors. theta energy: -138.109 Dist. restrs. and SS energy: 84.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -1319.028656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.028656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.030024 (E_RNA) where: Base-Base interactions energy: -877.934 where: short stacking energy: -388.309 Base-Backbone interact. energy: -1.634 local terms energy: -513.462857 where: bonds (distance) C4'-P energy: -112.012 bonds (distance) P-C4' energy: -120.691 flat angles C4'-P-C4' energy: -113.965 flat angles P-C4'-P energy: -59.510 tors. eta vs tors. theta energy: -107.284 Dist. restrs. and SS energy: 74.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1061.842866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.842866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.284590 (E_RNA) where: Base-Base interactions energy: -752.545 where: short stacking energy: -325.703 Base-Backbone interact. energy: -1.068 local terms energy: -432.671608 where: bonds (distance) C4'-P energy: -95.033 bonds (distance) P-C4' energy: -108.851 flat angles C4'-P-C4' energy: -109.912 flat angles P-C4'-P energy: -78.524 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 124.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2235.931767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.931767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.214475 (E_RNA) where: Base-Base interactions energy: -1532.137 where: short stacking energy: -682.108 Base-Backbone interact. energy: -1.919 local terms energy: -779.158654 where: bonds (distance) C4'-P energy: -140.700 bonds (distance) P-C4' energy: -153.731 flat angles C4'-P-C4' energy: -171.584 flat angles P-C4'-P energy: -107.964 tors. eta vs tors. theta energy: -205.179 Dist. restrs. and SS energy: 77.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -2157.913927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.913927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.602894 (E_RNA) where: Base-Base interactions energy: -1547.515 where: short stacking energy: -678.989 Base-Backbone interact. energy: -4.502 local terms energy: -691.586329 where: bonds (distance) C4'-P energy: -127.216 bonds (distance) P-C4' energy: -127.172 flat angles C4'-P-C4' energy: -143.680 flat angles P-C4'-P energy: -98.861 tors. eta vs tors. theta energy: -194.656 Dist. restrs. and SS energy: 85.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -2043.103764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.103764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.992892 (E_RNA) where: Base-Base interactions energy: -1461.901 where: short stacking energy: -650.730 Base-Backbone interact. energy: 0.456 local terms energy: -659.547434 where: bonds (distance) C4'-P energy: -123.515 bonds (distance) P-C4' energy: -129.784 flat angles C4'-P-C4' energy: -143.142 flat angles P-C4'-P energy: -73.207 tors. eta vs tors. theta energy: -189.900 Dist. restrs. and SS energy: 77.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -1861.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.037458 (E_RNA) where: Base-Base interactions energy: -1315.154 where: short stacking energy: -594.779 Base-Backbone interact. energy: 3.260 local terms energy: -646.142577 where: bonds (distance) C4'-P energy: -128.104 bonds (distance) P-C4' energy: -105.323 flat angles C4'-P-C4' energy: -145.903 flat angles P-C4'-P energy: -97.344 tors. eta vs tors. theta energy: -169.469 Dist. restrs. and SS energy: 96.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -1657.131405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.131405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.271073 (E_RNA) where: Base-Base interactions energy: -1140.792 where: short stacking energy: -537.062 Base-Backbone interact. energy: -1.268 local terms energy: -597.211569 where: bonds (distance) C4'-P energy: -123.948 bonds (distance) P-C4' energy: -119.690 flat angles C4'-P-C4' energy: -145.027 flat angles P-C4'-P energy: -68.877 tors. eta vs tors. theta energy: -139.670 Dist. restrs. and SS energy: 82.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -1583.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.193696 (E_RNA) where: Base-Base interactions energy: -1101.013 where: short stacking energy: -507.065 Base-Backbone interact. energy: -3.255 local terms energy: -566.925441 where: bonds (distance) C4'-P energy: -120.295 bonds (distance) P-C4' energy: -127.237 flat angles C4'-P-C4' energy: -123.862 flat angles P-C4'-P energy: -55.215 tors. eta vs tors. theta energy: -140.316 Dist. restrs. and SS energy: 87.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -1351.617657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.617657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.512154 (E_RNA) where: Base-Base interactions energy: -885.557 where: short stacking energy: -429.667 Base-Backbone interact. energy: -1.583 local terms energy: -544.372112 where: bonds (distance) C4'-P energy: -134.034 bonds (distance) P-C4' energy: -102.114 flat angles C4'-P-C4' energy: -118.378 flat angles P-C4'-P energy: -64.923 tors. eta vs tors. theta energy: -124.923 Dist. restrs. and SS energy: 79.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1030.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.921852 (E_RNA) where: Base-Base interactions energy: -741.628 where: short stacking energy: -350.781 Base-Backbone interact. energy: -2.466 local terms energy: -421.827534 where: bonds (distance) C4'-P energy: -82.097 bonds (distance) P-C4' energy: -126.420 flat angles C4'-P-C4' energy: -104.060 flat angles P-C4'-P energy: -48.112 tors. eta vs tors. theta energy: -61.139 Dist. restrs. and SS energy: 135.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2241.284143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.284143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.413794 (E_RNA) where: Base-Base interactions energy: -1566.072 where: short stacking energy: -692.002 Base-Backbone interact. energy: 0.192 local terms energy: -750.534472 where: bonds (distance) C4'-P energy: -149.312 bonds (distance) P-C4' energy: -137.062 flat angles C4'-P-C4' energy: -150.920 flat angles P-C4'-P energy: -104.516 tors. eta vs tors. theta energy: -208.725 Dist. restrs. and SS energy: 75.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -2131.191418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.191418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.998813 (E_RNA) where: Base-Base interactions energy: -1506.219 where: short stacking energy: -666.344 Base-Backbone interact. energy: 0.042 local terms energy: -712.821270 where: bonds (distance) C4'-P energy: -131.062 bonds (distance) P-C4' energy: -147.729 flat angles C4'-P-C4' energy: -142.754 flat angles P-C4'-P energy: -105.582 tors. eta vs tors. theta energy: -185.694 Dist. restrs. and SS energy: 87.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -2024.680449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.680449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.568446 (E_RNA) where: Base-Base interactions energy: -1435.353 where: short stacking energy: -632.352 Base-Backbone interact. energy: -2.692 local terms energy: -671.523846 where: bonds (distance) C4'-P energy: -124.300 bonds (distance) P-C4' energy: -136.940 flat angles C4'-P-C4' energy: -148.116 flat angles P-C4'-P energy: -81.034 tors. eta vs tors. theta energy: -181.133 Dist. restrs. and SS energy: 84.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -1854.698152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.698152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.321237 (E_RNA) where: Base-Base interactions energy: -1315.995 where: short stacking energy: -602.820 Base-Backbone interact. energy: -2.294 local terms energy: -627.031806 where: bonds (distance) C4'-P energy: -108.920 bonds (distance) P-C4' energy: -120.690 flat angles C4'-P-C4' energy: -150.055 flat angles P-C4'-P energy: -91.169 tors. eta vs tors. theta energy: -156.198 Dist. restrs. and SS energy: 90.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -1677.399551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.399551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.697959 (E_RNA) where: Base-Base interactions energy: -1167.907 where: short stacking energy: -497.030 Base-Backbone interact. energy: -2.049 local terms energy: -588.741914 where: bonds (distance) C4'-P energy: -106.625 bonds (distance) P-C4' energy: -151.726 flat angles C4'-P-C4' energy: -124.605 flat angles P-C4'-P energy: -64.365 tors. eta vs tors. theta energy: -141.421 Dist. restrs. and SS energy: 81.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -1620.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.210552 (E_RNA) where: Base-Base interactions energy: -1144.830 where: short stacking energy: -529.718 Base-Backbone interact. energy: -2.261 local terms energy: -552.119613 where: bonds (distance) C4'-P energy: -94.097 bonds (distance) P-C4' energy: -117.973 flat angles C4'-P-C4' energy: -110.774 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -146.368 Dist. restrs. and SS energy: 78.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -1351.338202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.338202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.266689 (E_RNA) where: Base-Base interactions energy: -901.923 where: short stacking energy: -399.592 Base-Backbone interact. energy: 1.805 local terms energy: -534.149251 where: bonds (distance) C4'-P energy: -122.865 bonds (distance) P-C4' energy: -125.515 flat angles C4'-P-C4' energy: -128.453 flat angles P-C4'-P energy: -55.578 tors. eta vs tors. theta energy: -101.738 Dist. restrs. and SS energy: 82.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1141.353518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.353518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.506762 (E_RNA) where: Base-Base interactions energy: -795.219 where: short stacking energy: -345.353 Base-Backbone interact. energy: 2.424 local terms energy: -480.712058 where: bonds (distance) C4'-P energy: -106.859 bonds (distance) P-C4' energy: -115.530 flat angles C4'-P-C4' energy: -118.975 flat angles P-C4'-P energy: -72.851 tors. eta vs tors. theta energy: -66.496 Dist. restrs. and SS energy: 132.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2236.218264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.218264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.045774 (E_RNA) where: Base-Base interactions energy: -1582.372 where: short stacking energy: -691.576 Base-Backbone interact. energy: -1.873 local terms energy: -731.801118 where: bonds (distance) C4'-P energy: -127.581 bonds (distance) P-C4' energy: -129.691 flat angles C4'-P-C4' energy: -158.521 flat angles P-C4'-P energy: -108.238 tors. eta vs tors. theta energy: -207.770 Dist. restrs. and SS energy: 79.828 (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: 7 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -2161.586660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.586660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.737074 (E_RNA) where: Base-Base interactions energy: -1530.829 where: short stacking energy: -670.860 Base-Backbone interact. energy: -3.668 local terms energy: -707.239610 where: bonds (distance) C4'-P energy: -124.340 bonds (distance) P-C4' energy: -138.056 flat angles C4'-P-C4' energy: -149.224 flat angles P-C4'-P energy: -97.764 tors. eta vs tors. theta energy: -197.857 Dist. restrs. and SS energy: 80.150 (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: 6 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -2007.730843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.730843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.670455 (E_RNA) where: Base-Base interactions energy: -1434.770 where: short stacking energy: -617.978 Base-Backbone interact. energy: -1.052 local terms energy: -650.848005 where: bonds (distance) C4'-P energy: -129.757 bonds (distance) P-C4' energy: -117.658 flat angles C4'-P-C4' energy: -137.364 flat angles P-C4'-P energy: -81.459 tors. eta vs tors. theta energy: -184.610 Dist. restrs. and SS energy: 78.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -1861.423197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.423197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.378655 (E_RNA) where: Base-Base interactions energy: -1331.966 where: short stacking energy: -599.615 Base-Backbone interact. energy: -2.546 local terms energy: -621.866177 where: bonds (distance) C4'-P energy: -111.029 bonds (distance) P-C4' energy: -96.611 flat angles C4'-P-C4' energy: -155.693 flat angles P-C4'-P energy: -84.498 tors. eta vs tors. theta energy: -174.035 Dist. restrs. and SS energy: 94.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -1661.819607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.819607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.074699 (E_RNA) where: Base-Base interactions energy: -1153.468 where: short stacking energy: -511.828 Base-Backbone interact. energy: -3.205 local terms energy: -586.402015 where: bonds (distance) C4'-P energy: -123.737 bonds (distance) P-C4' energy: -117.182 flat angles C4'-P-C4' energy: -129.499 flat angles P-C4'-P energy: -74.635 tors. eta vs tors. theta energy: -141.349 Dist. restrs. and SS energy: 81.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -1630.899081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.899081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.565879 (E_RNA) where: Base-Base interactions energy: -1137.400 where: short stacking energy: -562.903 Base-Backbone interact. energy: 1.747 local terms energy: -585.912967 where: bonds (distance) C4'-P energy: -117.524 bonds (distance) P-C4' energy: -121.946 flat angles C4'-P-C4' energy: -135.395 flat angles P-C4'-P energy: -67.552 tors. eta vs tors. theta energy: -143.496 Dist. restrs. and SS energy: 90.667 (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: 4 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -1257.940086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.940086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.748721 (E_RNA) where: Base-Base interactions energy: -862.443 where: short stacking energy: -392.265 Base-Backbone interact. energy: 2.734 local terms energy: -489.040424 where: bonds (distance) C4'-P energy: -93.835 bonds (distance) P-C4' energy: -121.003 flat angles C4'-P-C4' energy: -108.688 flat angles P-C4'-P energy: -67.227 tors. eta vs tors. theta energy: -98.287 Dist. restrs. and SS energy: 90.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1080.138804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.138804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1186.780808 (E_RNA) where: Base-Base interactions energy: -731.560 where: short stacking energy: -367.180 Base-Backbone interact. energy: 2.386 local terms energy: -457.606458 where: bonds (distance) C4'-P energy: -105.162 bonds (distance) P-C4' energy: -121.690 flat angles C4'-P-C4' energy: -99.203 flat angles P-C4'-P energy: -64.550 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 106.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2238.036112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.036112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.457113 (E_RNA) where: Base-Base interactions energy: -1575.372 where: short stacking energy: -687.879 Base-Backbone interact. energy: -1.397 local terms energy: -742.688545 where: bonds (distance) C4'-P energy: -139.268 bonds (distance) P-C4' energy: -136.108 flat angles C4'-P-C4' energy: -155.132 flat angles P-C4'-P energy: -101.960 tors. eta vs tors. theta energy: -210.221 Dist. restrs. and SS energy: 81.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -2155.483368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.483368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.042229 (E_RNA) where: Base-Base interactions energy: -1543.244 where: short stacking energy: -675.380 Base-Backbone interact. energy: -2.631 local terms energy: -691.167493 where: bonds (distance) C4'-P energy: -134.392 bonds (distance) P-C4' energy: -139.796 flat angles C4'-P-C4' energy: -143.603 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -192.407 Dist. restrs. and SS energy: 81.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -2037.883272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.883272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.100377 (E_RNA) where: Base-Base interactions energy: -1444.304 where: short stacking energy: -644.523 Base-Backbone interact. energy: -1.265 local terms energy: -673.531762 where: bonds (distance) C4'-P energy: -133.058 bonds (distance) P-C4' energy: -129.771 flat angles C4'-P-C4' energy: -152.601 flat angles P-C4'-P energy: -75.662 tors. eta vs tors. theta energy: -182.440 Dist. restrs. and SS energy: 81.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -1795.082424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.082424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.671200 (E_RNA) where: Base-Base interactions energy: -1277.164 where: short stacking energy: -574.669 Base-Backbone interact. energy: -1.924 local terms energy: -613.582736 where: bonds (distance) C4'-P energy: -123.703 bonds (distance) P-C4' energy: -122.031 flat angles C4'-P-C4' energy: -120.173 flat angles P-C4'-P energy: -80.784 tors. eta vs tors. theta energy: -166.892 Dist. restrs. and SS energy: 97.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -1716.588015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.588015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.236059 (E_RNA) where: Base-Base interactions energy: -1155.171 where: short stacking energy: -537.039 Base-Backbone interact. energy: -0.849 local terms energy: -636.216057 where: bonds (distance) C4'-P energy: -131.861 bonds (distance) P-C4' energy: -131.492 flat angles C4'-P-C4' energy: -140.582 flat angles P-C4'-P energy: -81.788 tors. eta vs tors. theta energy: -150.493 Dist. restrs. and SS energy: 75.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -1603.190033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.190033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.400667 (E_RNA) where: Base-Base interactions energy: -1099.635 where: short stacking energy: -503.169 Base-Backbone interact. energy: 0.796 local terms energy: -583.562286 where: bonds (distance) C4'-P energy: -117.102 bonds (distance) P-C4' energy: -130.041 flat angles C4'-P-C4' energy: -130.587 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -135.945 Dist. restrs. and SS energy: 79.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -1244.276283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1244.276283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.148811 (E_RNA) where: Base-Base interactions energy: -829.134 where: short stacking energy: -394.064 Base-Backbone interact. energy: -4.546 local terms energy: -503.469195 where: bonds (distance) C4'-P energy: -94.773 bonds (distance) P-C4' energy: -122.839 flat angles C4'-P-C4' energy: -129.490 flat angles P-C4'-P energy: -64.114 tors. eta vs tors. theta energy: -92.253 Dist. restrs. and SS energy: 92.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1041.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.164730 (E_RNA) where: Base-Base interactions energy: -702.693 where: short stacking energy: -307.987 Base-Backbone interact. energy: 0.637 local terms energy: -457.109157 where: bonds (distance) C4'-P energy: -118.032 bonds (distance) P-C4' energy: -100.827 flat angles C4'-P-C4' energy: -88.434 flat angles P-C4'-P energy: -67.994 tors. eta vs tors. theta energy: -81.822 Dist. restrs. and SS energy: 117.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2213.047525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.047525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.138741 (E_RNA) where: Base-Base interactions energy: -1548.094 where: short stacking energy: -702.580 Base-Backbone interact. energy: -2.419 local terms energy: -740.625264 where: bonds (distance) C4'-P energy: -127.242 bonds (distance) P-C4' energy: -141.891 flat angles C4'-P-C4' energy: -169.790 flat angles P-C4'-P energy: -89.457 tors. eta vs tors. theta energy: -212.244 Dist. restrs. and SS energy: 78.091 (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: 7 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -2145.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.000181 (E_RNA) where: Base-Base interactions energy: -1508.621 where: short stacking energy: -657.845 Base-Backbone interact. energy: 2.267 local terms energy: -726.645978 where: bonds (distance) C4'-P energy: -137.538 bonds (distance) P-C4' energy: -139.078 flat angles C4'-P-C4' energy: -162.985 flat angles P-C4'-P energy: -102.899 tors. eta vs tors. theta energy: -184.146 Dist. restrs. and SS energy: 87.867 (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: 6 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -2006.353016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.353016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.488992 (E_RNA) where: Base-Base interactions energy: -1421.079 where: short stacking energy: -619.222 Base-Backbone interact. energy: -1.883 local terms energy: -673.526993 where: bonds (distance) C4'-P energy: -132.341 bonds (distance) P-C4' energy: -120.939 flat angles C4'-P-C4' energy: -155.607 flat angles P-C4'-P energy: -81.516 tors. eta vs tors. theta energy: -183.123 Dist. restrs. and SS energy: 90.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -1803.201952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.201952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.856532 (E_RNA) where: Base-Base interactions energy: -1279.772 where: short stacking energy: -586.224 Base-Backbone interact. energy: 0.016 local terms energy: -618.101348 where: bonds (distance) C4'-P energy: -106.510 bonds (distance) P-C4' energy: -121.313 flat angles C4'-P-C4' energy: -135.283 flat angles P-C4'-P energy: -87.594 tors. eta vs tors. theta energy: -167.402 Dist. restrs. and SS energy: 94.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -1672.010413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.010413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.028267 (E_RNA) where: Base-Base interactions energy: -1159.653 where: short stacking energy: -530.795 Base-Backbone interact. energy: 2.211 local terms energy: -593.586594 where: bonds (distance) C4'-P energy: -116.478 bonds (distance) P-C4' energy: -128.069 flat angles C4'-P-C4' energy: -132.210 flat angles P-C4'-P energy: -73.423 tors. eta vs tors. theta energy: -143.406 Dist. restrs. and SS energy: 79.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -1630.101440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.101440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.304807 (E_RNA) where: Base-Base interactions energy: -1122.088 where: short stacking energy: -514.522 Base-Backbone interact. energy: -0.745 local terms energy: -583.472086 where: bonds (distance) C4'-P energy: -112.970 bonds (distance) P-C4' energy: -116.271 flat angles C4'-P-C4' energy: -141.216 flat angles P-C4'-P energy: -74.871 tors. eta vs tors. theta energy: -138.144 Dist. restrs. and SS energy: 76.203 (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: 4 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -1289.790326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1289.790326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.590309 (E_RNA) where: Base-Base interactions energy: -866.516 where: short stacking energy: -404.170 Base-Backbone interact. energy: -3.855 local terms energy: -507.219527 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -141.827 flat angles C4'-P-C4' energy: -113.233 flat angles P-C4'-P energy: -59.412 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 87.800 (S_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: 425 Temperature: 1.350000 Total energy: -1090.508156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.508156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.397113 (E_RNA) where: Base-Base interactions energy: -712.479 where: short stacking energy: -326.205 Base-Backbone interact. energy: -3.934 local terms energy: -482.984155 where: bonds (distance) C4'-P energy: -111.615 bonds (distance) P-C4' energy: -121.753 flat angles C4'-P-C4' energy: -108.708 flat angles P-C4'-P energy: -65.313 tors. eta vs tors. theta energy: -75.596 Dist. restrs. and SS energy: 108.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2227.429187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.429187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.930086 (E_RNA) where: Base-Base interactions energy: -1555.152 where: short stacking energy: -680.188 Base-Backbone interact. energy: -1.731 local terms energy: -746.047025 where: bonds (distance) C4'-P energy: -141.294 bonds (distance) P-C4' energy: -141.706 flat angles C4'-P-C4' energy: -150.810 flat angles P-C4'-P energy: -102.875 tors. eta vs tors. theta energy: -209.362 Dist. restrs. and SS energy: 75.501 (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: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -2186.462439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.462439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.130712 (E_RNA) where: Base-Base interactions energy: -1550.275 where: short stacking energy: -685.417 Base-Backbone interact. energy: -4.126 local terms energy: -721.729212 where: bonds (distance) C4'-P energy: -142.620 bonds (distance) P-C4' energy: -130.972 flat angles C4'-P-C4' energy: -153.941 flat angles P-C4'-P energy: -99.266 tors. eta vs tors. theta energy: -194.930 Dist. restrs. and SS energy: 89.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -2028.426165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.426165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.179250 (E_RNA) where: Base-Base interactions energy: -1422.555 where: short stacking energy: -625.322 Base-Backbone interact. energy: -1.449 local terms energy: -692.175344 where: bonds (distance) C4'-P energy: -128.372 bonds (distance) P-C4' energy: -132.772 flat angles C4'-P-C4' energy: -144.768 flat angles P-C4'-P energy: -108.257 tors. eta vs tors. theta energy: -178.006 Dist. restrs. and SS energy: 87.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -1816.085312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.085312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.613261 (E_RNA) where: Base-Base interactions energy: -1261.221 where: short stacking energy: -569.130 Base-Backbone interact. energy: -0.532 local terms energy: -649.860352 where: bonds (distance) C4'-P energy: -123.339 bonds (distance) P-C4' energy: -113.136 flat angles C4'-P-C4' energy: -150.354 flat angles P-C4'-P energy: -97.818 tors. eta vs tors. theta energy: -165.214 Dist. restrs. and SS energy: 95.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.157143 Total energy: -1706.830341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.830341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.551688 (E_RNA) where: Base-Base interactions energy: -1178.621 where: short stacking energy: -525.127 Base-Backbone interact. energy: -1.212 local terms energy: -610.718932 where: bonds (distance) C4'-P energy: -107.469 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -117.467 flat angles P-C4'-P energy: -101.306 tors. eta vs tors. theta energy: -156.198 Dist. restrs. and SS energy: 83.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -1583.449348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.449348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.404205 (E_RNA) where: Base-Base interactions energy: -1113.341 where: short stacking energy: -504.425 Base-Backbone interact. energy: 1.208 local terms energy: -543.271619 where: bonds (distance) C4'-P energy: -108.068 bonds (distance) P-C4' energy: -99.468 flat angles C4'-P-C4' energy: -127.551 flat angles P-C4'-P energy: -69.186 tors. eta vs tors. theta energy: -138.999 Dist. restrs. and SS energy: 71.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -1257.714865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1257.714865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1348.754259 (E_RNA) where: Base-Base interactions energy: -873.557 where: short stacking energy: -366.690 Base-Backbone interact. energy: 0.834 local terms energy: -476.031686 where: bonds (distance) C4'-P energy: -100.875 bonds (distance) P-C4' energy: -90.483 flat angles C4'-P-C4' energy: -107.497 flat angles P-C4'-P energy: -74.684 tors. eta vs tors. theta energy: -102.492 Dist. restrs. and SS energy: 91.039 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1179.319287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.319287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.714616 (E_RNA) where: Base-Base interactions energy: -831.937 where: short stacking energy: -362.468 Base-Backbone interact. energy: -1.296 local terms energy: -458.481887 where: bonds (distance) C4'-P energy: -112.658 bonds (distance) P-C4' energy: -110.604 flat angles C4'-P-C4' energy: -103.819 flat angles P-C4'-P energy: -56.713 tors. eta vs tors. theta energy: -74.688 Dist. restrs. and SS energy: 112.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2198.410245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.410245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.822787 (E_RNA) where: Base-Base interactions energy: -1534.492 where: short stacking energy: -670.552 Base-Backbone interact. energy: -1.313 local terms energy: -738.017843 where: bonds (distance) C4'-P energy: -139.669 bonds (distance) P-C4' energy: -145.961 flat angles C4'-P-C4' energy: -152.968 flat angles P-C4'-P energy: -100.379 tors. eta vs tors. theta energy: -199.041 Dist. restrs. and SS energy: 75.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -2149.780986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.780986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.782651 (E_RNA) where: Base-Base interactions energy: -1524.236 where: short stacking energy: -677.836 Base-Backbone interact. energy: -1.744 local terms energy: -703.802188 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -135.952 flat angles C4'-P-C4' energy: -156.589 flat angles P-C4'-P energy: -92.723 tors. eta vs tors. theta energy: -187.336 Dist. restrs. and SS energy: 80.002 (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: 6 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -2056.388541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.388541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.948095 (E_RNA) where: Base-Base interactions energy: -1464.449 where: short stacking energy: -648.117 Base-Backbone interact. energy: 0.560 local terms energy: -679.058270 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -114.177 flat angles C4'-P-C4' energy: -148.124 flat angles P-C4'-P energy: -96.284 tors. eta vs tors. theta energy: -183.428 Dist. restrs. and SS energy: 86.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -1845.006749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.006749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.823697 (E_RNA) where: Base-Base interactions energy: -1305.745 where: short stacking energy: -611.162 Base-Backbone interact. energy: 8.688 local terms energy: -635.766635 where: bonds (distance) C4'-P energy: -113.756 bonds (distance) P-C4' energy: -124.931 flat angles C4'-P-C4' energy: -145.769 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -174.176 Dist. restrs. and SS energy: 87.817 (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: 427 Temperature: 1.157143 Total energy: -1774.213408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.213408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.624796 (E_RNA) where: Base-Base interactions energy: -1259.747 where: short stacking energy: -575.046 Base-Backbone interact. energy: -3.368 local terms energy: -593.510056 where: bonds (distance) C4'-P energy: -105.504 bonds (distance) P-C4' energy: -120.701 flat angles C4'-P-C4' energy: -144.008 flat angles P-C4'-P energy: -66.881 tors. eta vs tors. theta energy: -156.417 Dist. restrs. and SS energy: 82.411 (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: 2 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -1572.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.038163 (E_RNA) where: Base-Base interactions energy: -1099.654 where: short stacking energy: -497.991 Base-Backbone interact. energy: 4.638 local terms energy: -561.022708 where: bonds (distance) C4'-P energy: -99.445 bonds (distance) P-C4' energy: -117.479 flat angles C4'-P-C4' energy: -134.079 flat angles P-C4'-P energy: -71.421 tors. eta vs tors. theta energy: -138.599 Dist. restrs. and SS energy: 83.702 (S_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: 427 Temperature: 1.285714 Total energy: -1280.346985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.346985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1376.742908 (E_RNA) where: Base-Base interactions energy: -915.235 where: short stacking energy: -419.761 Base-Backbone interact. energy: 1.079 local terms energy: -462.586818 where: bonds (distance) C4'-P energy: -109.986 bonds (distance) P-C4' energy: -87.178 flat angles C4'-P-C4' energy: -109.398 flat angles P-C4'-P energy: -67.258 tors. eta vs tors. theta energy: -88.768 Dist. restrs. and SS energy: 96.396 (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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1101.512627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.512627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.613655 (E_RNA) where: Base-Base interactions energy: -755.025 where: short stacking energy: -330.127 Base-Backbone interact. energy: -0.840 local terms energy: -451.747925 where: bonds (distance) C4'-P energy: -107.896 bonds (distance) P-C4' energy: -113.299 flat angles C4'-P-C4' energy: -99.653 flat angles P-C4'-P energy: -67.032 tors. eta vs tors. theta energy: -63.868 Dist. restrs. and SS energy: 106.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2273.999769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.999769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.266286 (E_RNA) where: Base-Base interactions energy: -1564.888 where: short stacking energy: -686.719 Base-Backbone interact. energy: -0.481 local terms energy: -778.897469 where: bonds (distance) C4'-P energy: -148.570 bonds (distance) P-C4' energy: -159.007 flat angles C4'-P-C4' energy: -161.069 flat angles P-C4'-P energy: -100.561 tors. eta vs tors. theta energy: -209.690 Dist. restrs. and SS energy: 70.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -2151.692968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.692968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.136941 (E_RNA) where: Base-Base interactions energy: -1506.537 where: short stacking energy: -643.936 Base-Backbone interact. energy: -1.898 local terms energy: -718.702547 where: bonds (distance) C4'-P energy: -131.424 bonds (distance) P-C4' energy: -134.844 flat angles C4'-P-C4' energy: -154.246 flat angles P-C4'-P energy: -102.425 tors. eta vs tors. theta energy: -195.764 Dist. restrs. and SS energy: 75.444 (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: 6 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -2018.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.735655 (E_RNA) where: Base-Base interactions energy: -1401.764 where: short stacking energy: -602.881 Base-Backbone interact. energy: -0.713 local terms energy: -694.258921 where: bonds (distance) C4'-P energy: -127.304 bonds (distance) P-C4' energy: -150.449 flat angles C4'-P-C4' energy: -149.212 flat angles P-C4'-P energy: -88.937 tors. eta vs tors. theta energy: -178.357 Dist. restrs. and SS energy: 77.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -1863.943887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.943887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.259313 (E_RNA) where: Base-Base interactions energy: -1298.207 where: short stacking energy: -570.381 Base-Backbone interact. energy: -0.919 local terms energy: -651.133040 where: bonds (distance) C4'-P energy: -127.260 bonds (distance) P-C4' energy: -134.887 flat angles C4'-P-C4' energy: -140.961 flat angles P-C4'-P energy: -74.728 tors. eta vs tors. theta energy: -173.297 Dist. restrs. and SS energy: 86.315 (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: 428 Temperature: 1.157143 Total energy: -1777.202330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.202330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.438268 (E_RNA) where: Base-Base interactions energy: -1238.904 where: short stacking energy: -553.449 Base-Backbone interact. energy: -1.756 local terms energy: -618.778875 where: bonds (distance) C4'-P energy: -133.946 bonds (distance) P-C4' energy: -122.076 flat angles C4'-P-C4' energy: -135.409 flat angles P-C4'-P energy: -76.003 tors. eta vs tors. theta energy: -151.344 Dist. restrs. and SS energy: 82.236 (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: 428 Temperature: 1.221429 Total energy: -1620.730374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.730374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.514457 (E_RNA) where: Base-Base interactions energy: -1119.884 where: short stacking energy: -507.352 Base-Backbone interact. energy: -2.173 local terms energy: -576.457227 where: bonds (distance) C4'-P energy: -108.077 bonds (distance) P-C4' energy: -119.577 flat angles C4'-P-C4' energy: -136.946 flat angles P-C4'-P energy: -74.234 tors. eta vs tors. theta energy: -137.623 Dist. restrs. and SS energy: 77.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -1356.052032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1356.052032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.180592 (E_RNA) where: Base-Base interactions energy: -948.057 where: short stacking energy: -436.024 Base-Backbone interact. energy: -2.345 local terms energy: -505.778931 where: bonds (distance) C4'-P energy: -92.616 bonds (distance) P-C4' energy: -133.480 flat angles C4'-P-C4' energy: -103.027 flat angles P-C4'-P energy: -64.979 tors. eta vs tors. theta energy: -111.677 Dist. restrs. and SS energy: 100.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1082.591397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.591397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.565575 (E_RNA) where: Base-Base interactions energy: -772.113 where: short stacking energy: -333.606 Base-Backbone interact. energy: 3.056 local terms energy: -418.508373 where: bonds (distance) C4'-P energy: -84.287 bonds (distance) P-C4' energy: -121.323 flat angles C4'-P-C4' energy: -85.793 flat angles P-C4'-P energy: -68.902 tors. eta vs tors. theta energy: -58.203 Dist. restrs. and SS energy: 104.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2231.559212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.559212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.567794 (E_RNA) where: Base-Base interactions energy: -1580.574 where: short stacking energy: -712.837 Base-Backbone interact. energy: 0.080 local terms energy: -726.073483 where: bonds (distance) C4'-P energy: -138.343 bonds (distance) P-C4' energy: -131.741 flat angles C4'-P-C4' energy: -146.437 flat angles P-C4'-P energy: -103.072 tors. eta vs tors. theta energy: -206.480 Dist. restrs. and SS energy: 75.009 (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: 7 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -2162.950141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.950141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.610455 (E_RNA) where: Base-Base interactions energy: -1537.555 where: short stacking energy: -703.008 Base-Backbone interact. energy: -1.723 local terms energy: -702.332329 where: bonds (distance) C4'-P energy: -142.021 bonds (distance) P-C4' energy: -134.031 flat angles C4'-P-C4' energy: -142.234 flat angles P-C4'-P energy: -87.567 tors. eta vs tors. theta energy: -196.479 Dist. restrs. and SS energy: 78.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -1983.971319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.971319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.560916 (E_RNA) where: Base-Base interactions energy: -1408.925 where: short stacking energy: -610.875 Base-Backbone interact. energy: -3.883 local terms energy: -666.752694 where: bonds (distance) C4'-P energy: -137.992 bonds (distance) P-C4' energy: -138.189 flat angles C4'-P-C4' energy: -139.068 flat angles P-C4'-P energy: -82.216 tors. eta vs tors. theta energy: -169.288 Dist. restrs. and SS energy: 95.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -1861.229759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.229759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.544663 (E_RNA) where: Base-Base interactions energy: -1277.965 where: short stacking energy: -589.803 Base-Backbone interact. energy: -1.762 local terms energy: -668.817170 where: bonds (distance) C4'-P energy: -147.898 bonds (distance) P-C4' energy: -132.285 flat angles C4'-P-C4' energy: -154.083 flat angles P-C4'-P energy: -78.401 tors. eta vs tors. theta energy: -156.150 Dist. restrs. and SS energy: 87.315 (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: 429 Temperature: 1.157143 Total energy: -1740.789436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.789436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.246150 (E_RNA) where: Base-Base interactions energy: -1220.477 where: short stacking energy: -564.580 Base-Backbone interact. energy: 2.712 local terms energy: -608.480665 where: bonds (distance) C4'-P energy: -111.538 bonds (distance) P-C4' energy: -124.879 flat angles C4'-P-C4' energy: -137.442 flat angles P-C4'-P energy: -74.424 tors. eta vs tors. theta energy: -160.197 Dist. restrs. and SS energy: 85.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -1637.514074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.514074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.683974 (E_RNA) where: Base-Base interactions energy: -1151.114 where: short stacking energy: -492.706 Base-Backbone interact. energy: 4.666 local terms energy: -563.235873 where: bonds (distance) C4'-P energy: -112.159 bonds (distance) P-C4' energy: -108.155 flat angles C4'-P-C4' energy: -118.580 flat angles P-C4'-P energy: -77.965 tors. eta vs tors. theta energy: -146.377 Dist. restrs. and SS energy: 72.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -1363.195526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.195526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.494229 (E_RNA) where: Base-Base interactions energy: -930.800 where: short stacking energy: -425.081 Base-Backbone interact. energy: -1.447 local terms energy: -532.247545 where: bonds (distance) C4'-P energy: -117.205 bonds (distance) P-C4' energy: -120.645 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -50.992 tors. eta vs tors. theta energy: -123.390 Dist. restrs. and SS energy: 101.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1073.142545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.142545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1199.366732 (E_RNA) where: Base-Base interactions energy: -734.756 where: short stacking energy: -358.007 Base-Backbone interact. energy: 2.486 local terms energy: -467.096697 where: bonds (distance) C4'-P energy: -113.515 bonds (distance) P-C4' energy: -106.787 flat angles C4'-P-C4' energy: -106.411 flat angles P-C4'-P energy: -49.487 tors. eta vs tors. theta energy: -90.898 Dist. restrs. and SS energy: 126.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2227.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.466897 (E_RNA) where: Base-Base interactions energy: -1559.917 where: short stacking energy: -709.014 Base-Backbone interact. energy: -1.862 local terms energy: -745.687862 where: bonds (distance) C4'-P energy: -153.399 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -156.045 flat angles P-C4'-P energy: -84.538 tors. eta vs tors. theta energy: -209.103 Dist. restrs. and SS energy: 80.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -2184.246172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.246172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.869663 (E_RNA) where: Base-Base interactions energy: -1557.701 where: short stacking energy: -689.003 Base-Backbone interact. energy: 1.786 local terms energy: -704.955219 where: bonds (distance) C4'-P energy: -134.484 bonds (distance) P-C4' energy: -144.835 flat angles C4'-P-C4' energy: -135.692 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -193.498 Dist. restrs. and SS energy: 76.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -2012.635576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.635576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.801537 (E_RNA) where: Base-Base interactions energy: -1403.766 where: short stacking energy: -661.006 Base-Backbone interact. energy: -1.746 local terms energy: -694.289186 where: bonds (distance) C4'-P energy: -133.598 bonds (distance) P-C4' energy: -134.835 flat angles C4'-P-C4' energy: -153.202 flat angles P-C4'-P energy: -95.204 tors. eta vs tors. theta energy: -177.450 Dist. restrs. and SS energy: 87.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -1809.493779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.493779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.944579 (E_RNA) where: Base-Base interactions energy: -1273.215 where: short stacking energy: -555.065 Base-Backbone interact. energy: 0.535 local terms energy: -616.264601 where: bonds (distance) C4'-P energy: -137.470 bonds (distance) P-C4' energy: -110.712 flat angles C4'-P-C4' energy: -139.456 flat angles P-C4'-P energy: -74.242 tors. eta vs tors. theta energy: -154.385 Dist. restrs. and SS energy: 79.451 (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: 5 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -1739.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.840686 (E_RNA) where: Base-Base interactions energy: -1225.518 where: short stacking energy: -583.571 Base-Backbone interact. energy: -0.963 local terms energy: -597.358959 where: bonds (distance) C4'-P energy: -110.443 bonds (distance) P-C4' energy: -97.046 flat angles C4'-P-C4' energy: -139.254 flat angles P-C4'-P energy: -88.319 tors. eta vs tors. theta energy: -162.297 Dist. restrs. and SS energy: 84.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -1570.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.020445 (E_RNA) where: Base-Base interactions energy: -1088.343 where: short stacking energy: -483.163 Base-Backbone interact. energy: -3.429 local terms energy: -555.248633 where: bonds (distance) C4'-P energy: -118.021 bonds (distance) P-C4' energy: -104.488 flat angles C4'-P-C4' energy: -123.103 flat angles P-C4'-P energy: -77.871 tors. eta vs tors. theta energy: -131.766 Dist. restrs. and SS energy: 76.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -1425.098778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.098778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.848118 (E_RNA) where: Base-Base interactions energy: -995.859 where: short stacking energy: -471.739 Base-Backbone interact. energy: 2.114 local terms energy: -526.102522 where: bonds (distance) C4'-P energy: -112.710 bonds (distance) P-C4' energy: -126.356 flat angles C4'-P-C4' energy: -123.984 flat angles P-C4'-P energy: -56.628 tors. eta vs tors. theta energy: -106.424 Dist. restrs. and SS energy: 94.749 (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: 430 Temperature: 1.350000 Total energy: -1017.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.394186 (E_RNA) where: Base-Base interactions energy: -746.680 where: short stacking energy: -328.310 Base-Backbone interact. energy: 4.774 local terms energy: -411.488440 where: bonds (distance) C4'-P energy: -105.631 bonds (distance) P-C4' energy: -120.152 flat angles C4'-P-C4' energy: -93.110 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 136.376 (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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2178.444378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.444378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.277556 (E_RNA) where: Base-Base interactions energy: -1513.263 where: short stacking energy: -660.004 Base-Backbone interact. energy: -3.212 local terms energy: -734.802860 where: bonds (distance) C4'-P energy: -138.600 bonds (distance) P-C4' energy: -141.827 flat angles C4'-P-C4' energy: -141.581 flat angles P-C4'-P energy: -107.897 tors. eta vs tors. theta energy: -204.897 Dist. restrs. and SS energy: 72.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -2146.828955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.828955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.885107 (E_RNA) where: Base-Base interactions energy: -1513.610 where: short stacking energy: -670.572 Base-Backbone interact. energy: -0.204 local terms energy: -714.070501 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -137.213 flat angles C4'-P-C4' energy: -149.353 flat angles P-C4'-P energy: -99.614 tors. eta vs tors. theta energy: -194.187 Dist. restrs. and SS energy: 81.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -2052.916256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.916256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.593001 (E_RNA) where: Base-Base interactions energy: -1420.949 where: short stacking energy: -635.935 Base-Backbone interact. energy: -2.818 local terms energy: -715.825492 where: bonds (distance) C4'-P energy: -143.611 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -152.665 flat angles P-C4'-P energy: -105.360 tors. eta vs tors. theta energy: -177.818 Dist. restrs. and SS energy: 86.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -1821.038311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.038311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.057860 (E_RNA) where: Base-Base interactions energy: -1263.056 where: short stacking energy: -549.183 Base-Backbone interact. energy: -4.819 local terms energy: -641.182597 where: bonds (distance) C4'-P energy: -140.460 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -136.562 flat angles P-C4'-P energy: -97.856 tors. eta vs tors. theta energy: -151.559 Dist. restrs. and SS energy: 88.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -1769.344744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.344744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.098823 (E_RNA) where: Base-Base interactions energy: -1233.041 where: short stacking energy: -551.196 Base-Backbone interact. energy: -2.523 local terms energy: -609.534739 where: bonds (distance) C4'-P energy: -111.907 bonds (distance) P-C4' energy: -113.591 flat angles C4'-P-C4' energy: -138.244 flat angles P-C4'-P energy: -87.622 tors. eta vs tors. theta energy: -158.170 Dist. restrs. and SS energy: 75.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -1585.859495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.859495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.902798 (E_RNA) where: Base-Base interactions energy: -1093.486 where: short stacking energy: -491.558 Base-Backbone interact. energy: -1.871 local terms energy: -567.545424 where: bonds (distance) C4'-P energy: -122.143 bonds (distance) P-C4' energy: -121.585 flat angles C4'-P-C4' energy: -126.879 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -126.828 Dist. restrs. and SS energy: 77.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -1386.663772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.663772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.235185 (E_RNA) where: Base-Base interactions energy: -923.178 where: short stacking energy: -429.200 Base-Backbone interact. energy: -1.919 local terms energy: -549.137944 where: bonds (distance) C4'-P energy: -118.223 bonds (distance) P-C4' energy: -95.106 flat angles C4'-P-C4' energy: -133.792 flat angles P-C4'-P energy: -81.247 tors. eta vs tors. theta energy: -120.770 Dist. restrs. and SS energy: 87.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1013.035801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.035801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.443108 (E_RNA) where: Base-Base interactions energy: -695.115 where: short stacking energy: -327.801 Base-Backbone interact. energy: -0.649 local terms energy: -420.678923 where: bonds (distance) C4'-P energy: -101.650 bonds (distance) P-C4' energy: -100.672 flat angles C4'-P-C4' energy: -99.749 flat angles P-C4'-P energy: -69.442 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 103.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2192.071749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.071749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.890579 (E_RNA) where: Base-Base interactions energy: -1550.886 where: short stacking energy: -686.432 Base-Backbone interact. energy: -1.825 local terms energy: -722.179780 where: bonds (distance) C4'-P energy: -138.708 bonds (distance) P-C4' energy: -134.322 flat angles C4'-P-C4' energy: -152.137 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -201.211 Dist. restrs. and SS energy: 82.819 (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: 7 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -2166.152508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.152508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.050198 (E_RNA) where: Base-Base interactions energy: -1525.244 where: short stacking energy: -683.254 Base-Backbone interact. energy: -0.203 local terms energy: -734.603128 where: bonds (distance) C4'-P energy: -149.006 bonds (distance) P-C4' energy: -139.877 flat angles C4'-P-C4' energy: -145.644 flat angles P-C4'-P energy: -103.289 tors. eta vs tors. theta energy: -196.787 Dist. restrs. and SS energy: 93.898 (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: 432 Temperature: 1.028571 Total energy: -1991.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.435347 (E_RNA) where: Base-Base interactions energy: -1397.654 where: short stacking energy: -647.941 Base-Backbone interact. energy: 0.769 local terms energy: -671.549814 where: bonds (distance) C4'-P energy: -128.872 bonds (distance) P-C4' energy: -128.210 flat angles C4'-P-C4' energy: -143.100 flat angles P-C4'-P energy: -96.150 tors. eta vs tors. theta energy: -175.218 Dist. restrs. and SS energy: 76.757 (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: 432 Temperature: 1.092857 Total energy: -1816.091436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.091436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.689701 (E_RNA) where: Base-Base interactions energy: -1259.792 where: short stacking energy: -549.117 Base-Backbone interact. energy: -3.042 local terms energy: -633.855521 where: bonds (distance) C4'-P energy: -121.178 bonds (distance) P-C4' energy: -126.214 flat angles C4'-P-C4' energy: -139.506 flat angles P-C4'-P energy: -87.878 tors. eta vs tors. theta energy: -159.080 Dist. restrs. and SS energy: 80.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -1750.289754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.289754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.439600 (E_RNA) where: Base-Base interactions energy: -1234.828 where: short stacking energy: -549.639 Base-Backbone interact. energy: -0.049 local terms energy: -603.563342 where: bonds (distance) C4'-P energy: -104.689 bonds (distance) P-C4' energy: -115.892 flat angles C4'-P-C4' energy: -143.404 flat angles P-C4'-P energy: -95.035 tors. eta vs tors. theta energy: -144.543 Dist. restrs. and SS energy: 88.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -1625.782083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.782083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.714818 (E_RNA) where: Base-Base interactions energy: -1138.284 where: short stacking energy: -509.899 Base-Backbone interact. energy: 0.435 local terms energy: -566.865391 where: bonds (distance) C4'-P energy: -120.501 bonds (distance) P-C4' energy: -125.330 flat angles C4'-P-C4' energy: -118.549 flat angles P-C4'-P energy: -64.961 tors. eta vs tors. theta energy: -137.525 Dist. restrs. and SS energy: 78.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -1419.675676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.675676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.361176 (E_RNA) where: Base-Base interactions energy: -942.875 where: short stacking energy: -467.844 Base-Backbone interact. energy: -1.820 local terms energy: -572.666696 where: bonds (distance) C4'-P energy: -110.533 bonds (distance) P-C4' energy: -134.160 flat angles C4'-P-C4' energy: -131.065 flat angles P-C4'-P energy: -65.032 tors. eta vs tors. theta energy: -131.877 Dist. restrs. and SS energy: 97.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1035.563545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.563545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.977546 (E_RNA) where: Base-Base interactions energy: -730.225 where: short stacking energy: -333.123 Base-Backbone interact. energy: 7.343 local terms energy: -441.095449 where: bonds (distance) C4'-P energy: -114.865 bonds (distance) P-C4' energy: -114.882 flat angles C4'-P-C4' energy: -106.192 flat angles P-C4'-P energy: -66.604 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 128.414 (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: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2223.272355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.272355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.594867 (E_RNA) where: Base-Base interactions energy: -1531.474 where: short stacking energy: -697.571 Base-Backbone interact. energy: -4.082 local terms energy: -766.039036 where: bonds (distance) C4'-P energy: -135.652 bonds (distance) P-C4' energy: -147.436 flat angles C4'-P-C4' energy: -162.248 flat angles P-C4'-P energy: -112.728 tors. eta vs tors. theta energy: -207.974 Dist. restrs. and SS energy: 78.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -2167.514835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.514835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.169123 (E_RNA) where: Base-Base interactions energy: -1537.301 where: short stacking energy: -665.587 Base-Backbone interact. energy: -3.346 local terms energy: -711.522453 where: bonds (distance) C4'-P energy: -130.724 bonds (distance) P-C4' energy: -138.030 flat angles C4'-P-C4' energy: -148.404 flat angles P-C4'-P energy: -103.293 tors. eta vs tors. theta energy: -191.071 Dist. restrs. and SS energy: 84.654 (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: 433 Temperature: 1.028571 Total energy: -2032.873645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.873645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.268693 (E_RNA) where: Base-Base interactions energy: -1420.218 where: short stacking energy: -634.442 Base-Backbone interact. energy: 0.089 local terms energy: -696.139779 where: bonds (distance) C4'-P energy: -142.277 bonds (distance) P-C4' energy: -127.392 flat angles C4'-P-C4' energy: -153.604 flat angles P-C4'-P energy: -90.998 tors. eta vs tors. theta energy: -181.869 Dist. restrs. and SS energy: 83.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -1786.454924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.454924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.261852 (E_RNA) where: Base-Base interactions energy: -1236.257 where: short stacking energy: -557.102 Base-Backbone interact. energy: -0.851 local terms energy: -646.154082 where: bonds (distance) C4'-P energy: -142.156 bonds (distance) P-C4' energy: -132.357 flat angles C4'-P-C4' energy: -137.397 flat angles P-C4'-P energy: -76.298 tors. eta vs tors. theta energy: -157.946 Dist. restrs. and SS energy: 96.807 (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: 433 Temperature: 1.157143 Total energy: -1743.288008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.288008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.379927 (E_RNA) where: Base-Base interactions energy: -1199.052 where: short stacking energy: -564.925 Base-Backbone interact. energy: -0.564 local terms energy: -620.763207 where: bonds (distance) C4'-P energy: -120.057 bonds (distance) P-C4' energy: -114.430 flat angles C4'-P-C4' energy: -128.872 flat angles P-C4'-P energy: -100.528 tors. eta vs tors. theta energy: -156.877 Dist. restrs. and SS energy: 77.092 (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: 2 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -1599.291485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.291485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.980598 (E_RNA) where: Base-Base interactions energy: -1110.756 where: short stacking energy: -475.739 Base-Backbone interact. energy: 1.234 local terms energy: -560.459067 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -112.478 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -75.753 tors. eta vs tors. theta energy: -144.233 Dist. restrs. and SS energy: 70.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -1420.927492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.927492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.444218 (E_RNA) where: Base-Base interactions energy: -966.316 where: short stacking energy: -454.064 Base-Backbone interact. energy: -1.516 local terms energy: -555.612840 where: bonds (distance) C4'-P energy: -103.401 bonds (distance) P-C4' energy: -131.546 flat angles C4'-P-C4' energy: -112.372 flat angles P-C4'-P energy: -85.515 tors. eta vs tors. theta energy: -122.780 Dist. restrs. and SS energy: 102.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1092.838476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.838476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1206.032766 (E_RNA) where: Base-Base interactions energy: -755.317 where: short stacking energy: -323.456 Base-Backbone interact. energy: 4.867 local terms energy: -455.582716 where: bonds (distance) C4'-P energy: -115.388 bonds (distance) P-C4' energy: -112.015 flat angles C4'-P-C4' energy: -111.977 flat angles P-C4'-P energy: -47.682 tors. eta vs tors. theta energy: -68.521 Dist. restrs. and SS energy: 113.194 (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: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2232.149825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.149825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.936283 (E_RNA) where: Base-Base interactions energy: -1566.421 where: short stacking energy: -696.896 Base-Backbone interact. energy: -3.606 local terms energy: -743.909544 where: bonds (distance) C4'-P energy: -136.354 bonds (distance) P-C4' energy: -139.658 flat angles C4'-P-C4' energy: -149.036 flat angles P-C4'-P energy: -108.620 tors. eta vs tors. theta energy: -210.241 Dist. restrs. and SS energy: 81.786 (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: 7 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -2170.807119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.807119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.787944 (E_RNA) where: Base-Base interactions energy: -1533.716 where: short stacking energy: -682.121 Base-Backbone interact. energy: -2.059 local terms energy: -713.013168 where: bonds (distance) C4'-P energy: -117.223 bonds (distance) P-C4' energy: -144.432 flat angles C4'-P-C4' energy: -160.877 flat angles P-C4'-P energy: -101.637 tors. eta vs tors. theta energy: -188.844 Dist. restrs. and SS energy: 77.981 (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: 434 Temperature: 1.028571 Total energy: -1984.038983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.038983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.656632 (E_RNA) where: Base-Base interactions energy: -1388.700 where: short stacking energy: -635.737 Base-Backbone interact. energy: -2.532 local terms energy: -672.423944 where: bonds (distance) C4'-P energy: -126.199 bonds (distance) P-C4' energy: -136.016 flat angles C4'-P-C4' energy: -142.600 flat angles P-C4'-P energy: -83.663 tors. eta vs tors. theta energy: -183.946 Dist. restrs. and SS energy: 79.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -1748.388474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.388474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.012190 (E_RNA) where: Base-Base interactions energy: -1206.313 where: short stacking energy: -540.410 Base-Backbone interact. energy: -2.694 local terms energy: -628.005191 where: bonds (distance) C4'-P energy: -122.118 bonds (distance) P-C4' energy: -132.398 flat angles C4'-P-C4' energy: -135.225 flat angles P-C4'-P energy: -93.478 tors. eta vs tors. theta energy: -144.786 Dist. restrs. and SS energy: 88.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -1762.721940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.721940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.012917 (E_RNA) where: Base-Base interactions energy: -1229.125 where: short stacking energy: -578.851 Base-Backbone interact. energy: -0.841 local terms energy: -607.046354 where: bonds (distance) C4'-P energy: -120.312 bonds (distance) P-C4' energy: -124.382 flat angles C4'-P-C4' energy: -125.050 flat angles P-C4'-P energy: -79.680 tors. eta vs tors. theta energy: -157.623 Dist. restrs. and SS energy: 74.291 (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: 2 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -1583.540887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.540887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.832125 (E_RNA) where: Base-Base interactions energy: -1095.978 where: short stacking energy: -504.541 Base-Backbone interact. energy: -2.127 local terms energy: -554.727002 where: bonds (distance) C4'-P energy: -107.982 bonds (distance) P-C4' energy: -115.302 flat angles C4'-P-C4' energy: -128.958 flat angles P-C4'-P energy: -80.822 tors. eta vs tors. theta energy: -121.662 Dist. restrs. and SS energy: 69.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -1371.509030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.509030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.110415 (E_RNA) where: Base-Base interactions energy: -998.675 where: short stacking energy: -467.145 Base-Backbone interact. energy: -3.307 local terms energy: -457.129247 where: bonds (distance) C4'-P energy: -76.609 bonds (distance) P-C4' energy: -117.251 flat angles C4'-P-C4' energy: -92.711 flat angles P-C4'-P energy: -46.427 tors. eta vs tors. theta energy: -124.132 Dist. restrs. and SS energy: 87.601 (S_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: 434 Temperature: 1.350000 Total energy: -1071.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.610256 (E_RNA) where: Base-Base interactions energy: -736.224 where: short stacking energy: -314.120 Base-Backbone interact. energy: -2.256 local terms energy: -449.130474 where: bonds (distance) C4'-P energy: -110.316 bonds (distance) P-C4' energy: -108.503 flat angles C4'-P-C4' energy: -103.959 flat angles P-C4'-P energy: -65.856 tors. eta vs tors. theta energy: -60.496 Dist. restrs. and SS energy: 115.713 (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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2248.207049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.207049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.201279 (E_RNA) where: Base-Base interactions energy: -1582.623 where: short stacking energy: -701.095 Base-Backbone interact. energy: -2.062 local terms energy: -742.516597 where: bonds (distance) C4'-P energy: -125.996 bonds (distance) P-C4' energy: -153.295 flat angles C4'-P-C4' energy: -146.919 flat angles P-C4'-P energy: -108.099 tors. eta vs tors. theta energy: -208.208 Dist. restrs. and SS energy: 78.994 (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: 7 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -2176.085692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.085692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.315230 (E_RNA) where: Base-Base interactions energy: -1524.420 where: short stacking energy: -693.836 Base-Backbone interact. energy: 1.088 local terms energy: -733.983468 where: bonds (distance) C4'-P energy: -145.144 bonds (distance) P-C4' energy: -130.084 flat angles C4'-P-C4' energy: -156.779 flat angles P-C4'-P energy: -102.308 tors. eta vs tors. theta energy: -199.668 Dist. restrs. and SS energy: 81.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -1981.642679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.642679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.233398 (E_RNA) where: Base-Base interactions energy: -1430.177 where: short stacking energy: -618.811 Base-Backbone interact. energy: -2.279 local terms energy: -625.776822 where: bonds (distance) C4'-P energy: -112.019 bonds (distance) P-C4' energy: -120.503 flat angles C4'-P-C4' energy: -127.663 flat angles P-C4'-P energy: -89.572 tors. eta vs tors. theta energy: -176.019 Dist. restrs. and SS energy: 76.591 (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: 8 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -1815.886570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.886570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.076616 (E_RNA) where: Base-Base interactions energy: -1281.967 where: short stacking energy: -575.032 Base-Backbone interact. energy: -3.775 local terms energy: -624.334745 where: bonds (distance) C4'-P energy: -111.566 bonds (distance) P-C4' energy: -130.019 flat angles C4'-P-C4' energy: -145.561 flat angles P-C4'-P energy: -83.702 tors. eta vs tors. theta energy: -153.487 Dist. restrs. and SS energy: 94.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -1720.136053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.136053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.602136 (E_RNA) where: Base-Base interactions energy: -1202.844 where: short stacking energy: -539.189 Base-Backbone interact. energy: -1.384 local terms energy: -589.373749 where: bonds (distance) C4'-P energy: -122.707 bonds (distance) P-C4' energy: -129.051 flat angles C4'-P-C4' energy: -133.007 flat angles P-C4'-P energy: -60.806 tors. eta vs tors. theta energy: -143.803 Dist. restrs. and SS energy: 73.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -1566.642244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.642244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.807279 (E_RNA) where: Base-Base interactions energy: -1107.536 where: short stacking energy: -487.506 Base-Backbone interact. energy: -1.426 local terms energy: -537.844605 where: bonds (distance) C4'-P energy: -94.208 bonds (distance) P-C4' energy: -102.331 flat angles C4'-P-C4' energy: -124.101 flat angles P-C4'-P energy: -73.579 tors. eta vs tors. theta energy: -143.625 Dist. restrs. and SS energy: 80.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -1308.967022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.967022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.409840 (E_RNA) where: Base-Base interactions energy: -830.658 where: short stacking energy: -410.866 Base-Backbone interact. energy: -2.533 local terms energy: -565.218505 where: bonds (distance) C4'-P energy: -126.570 bonds (distance) P-C4' energy: -137.813 flat angles C4'-P-C4' energy: -113.633 flat angles P-C4'-P energy: -75.890 tors. eta vs tors. theta energy: -111.311 Dist. restrs. and SS energy: 89.443 (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: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1107.070073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.070073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.647153 (E_RNA) where: Base-Base interactions energy: -772.247 where: short stacking energy: -325.418 Base-Backbone interact. energy: -2.927 local terms energy: -470.472681 where: bonds (distance) C4'-P energy: -101.429 bonds (distance) P-C4' energy: -116.427 flat angles C4'-P-C4' energy: -116.046 flat angles P-C4'-P energy: -77.044 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 138.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2227.197076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.197076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.043961 (E_RNA) where: Base-Base interactions energy: -1562.908 where: short stacking energy: -701.426 Base-Backbone interact. energy: -0.087 local terms energy: -744.049219 where: bonds (distance) C4'-P energy: -140.578 bonds (distance) P-C4' energy: -145.696 flat angles C4'-P-C4' energy: -144.448 flat angles P-C4'-P energy: -116.587 tors. eta vs tors. theta energy: -196.740 Dist. restrs. and SS energy: 79.847 (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: 7 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -2180.651181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.651181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.729981 (E_RNA) where: Base-Base interactions energy: -1537.739 where: short stacking energy: -684.611 Base-Backbone interact. energy: -1.889 local terms energy: -720.102692 where: bonds (distance) C4'-P energy: -147.167 bonds (distance) P-C4' energy: -135.612 flat angles C4'-P-C4' energy: -156.524 flat angles P-C4'-P energy: -81.430 tors. eta vs tors. theta energy: -199.369 Dist. restrs. and SS energy: 79.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -2018.668796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.668796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.163609 (E_RNA) where: Base-Base interactions energy: -1423.376 where: short stacking energy: -624.864 Base-Backbone interact. energy: 0.933 local terms energy: -682.720213 where: bonds (distance) C4'-P energy: -136.072 bonds (distance) P-C4' energy: -143.138 flat angles C4'-P-C4' energy: -140.431 flat angles P-C4'-P energy: -86.421 tors. eta vs tors. theta energy: -176.658 Dist. restrs. and SS energy: 86.495 (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: 8 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -1805.951178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.951178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.179725 (E_RNA) where: Base-Base interactions energy: -1283.976 where: short stacking energy: -586.544 Base-Backbone interact. energy: 2.772 local terms energy: -615.975984 where: bonds (distance) C4'-P energy: -117.098 bonds (distance) P-C4' energy: -110.723 flat angles C4'-P-C4' energy: -145.191 flat angles P-C4'-P energy: -85.077 tors. eta vs tors. theta energy: -157.887 Dist. restrs. and SS energy: 91.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -1746.820964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.820964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.151652 (E_RNA) where: Base-Base interactions energy: -1209.156 where: short stacking energy: -550.825 Base-Backbone interact. energy: -0.422 local terms energy: -616.573773 where: bonds (distance) C4'-P energy: -114.029 bonds (distance) P-C4' energy: -123.059 flat angles C4'-P-C4' energy: -143.498 flat angles P-C4'-P energy: -79.755 tors. eta vs tors. theta energy: -156.233 Dist. restrs. and SS energy: 79.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -1573.738695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.738695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.125945 (E_RNA) where: Base-Base interactions energy: -1071.351 where: short stacking energy: -482.647 Base-Backbone interact. energy: -0.061 local terms energy: -575.714204 where: bonds (distance) C4'-P energy: -110.615 bonds (distance) P-C4' energy: -120.170 flat angles C4'-P-C4' energy: -125.467 flat angles P-C4'-P energy: -87.940 tors. eta vs tors. theta energy: -131.522 Dist. restrs. and SS energy: 73.387 (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: 4 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -1264.459434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1264.459434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.073021 (E_RNA) where: Base-Base interactions energy: -855.508 where: short stacking energy: -418.631 Base-Backbone interact. energy: -4.459 local terms energy: -503.105960 where: bonds (distance) C4'-P energy: -104.272 bonds (distance) P-C4' energy: -101.566 flat angles C4'-P-C4' energy: -123.311 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -115.632 Dist. restrs. and SS energy: 98.614 (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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1066.463131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.463131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.931255 (E_RNA) where: Base-Base interactions energy: -752.850 where: short stacking energy: -345.511 Base-Backbone interact. energy: 4.398 local terms energy: -450.479278 where: bonds (distance) C4'-P energy: -92.867 bonds (distance) P-C4' energy: -117.336 flat angles C4'-P-C4' energy: -117.090 flat angles P-C4'-P energy: -66.440 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 132.468 (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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2198.244958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.244958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.889576 (E_RNA) where: Base-Base interactions energy: -1527.937 where: short stacking energy: -665.581 Base-Backbone interact. energy: -1.932 local terms energy: -750.020231 where: bonds (distance) C4'-P energy: -139.799 bonds (distance) P-C4' energy: -148.312 flat angles C4'-P-C4' energy: -155.800 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -201.226 Dist. restrs. and SS energy: 81.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -2170.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.688646 (E_RNA) where: Base-Base interactions energy: -1543.261 where: short stacking energy: -675.087 Base-Backbone interact. energy: -0.722 local terms energy: -700.705578 where: bonds (distance) C4'-P energy: -125.603 bonds (distance) P-C4' energy: -142.310 flat angles C4'-P-C4' energy: -151.766 flat angles P-C4'-P energy: -95.984 tors. eta vs tors. theta energy: -185.042 Dist. restrs. and SS energy: 73.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -1979.125642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.125642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.632143 (E_RNA) where: Base-Base interactions energy: -1391.834 where: short stacking energy: -630.657 Base-Backbone interact. energy: -1.635 local terms energy: -674.163464 where: bonds (distance) C4'-P energy: -129.392 bonds (distance) P-C4' energy: -136.809 flat angles C4'-P-C4' energy: -137.385 flat angles P-C4'-P energy: -100.041 tors. eta vs tors. theta energy: -170.536 Dist. restrs. and SS energy: 88.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -1809.055731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.055731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.079333 (E_RNA) where: Base-Base interactions energy: -1276.007 where: short stacking energy: -580.286 Base-Backbone interact. energy: 0.470 local terms energy: -625.542930 where: bonds (distance) C4'-P energy: -132.742 bonds (distance) P-C4' energy: -124.447 flat angles C4'-P-C4' energy: -138.282 flat angles P-C4'-P energy: -65.606 tors. eta vs tors. theta energy: -164.467 Dist. restrs. and SS energy: 92.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -1770.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.289706 (E_RNA) where: Base-Base interactions energy: -1200.028 where: short stacking energy: -560.603 Base-Backbone interact. energy: -2.706 local terms energy: -645.554899 where: bonds (distance) C4'-P energy: -120.602 bonds (distance) P-C4' energy: -128.030 flat angles C4'-P-C4' energy: -141.171 flat angles P-C4'-P energy: -94.094 tors. eta vs tors. theta energy: -161.657 Dist. restrs. and SS energy: 78.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -1583.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.785889 (E_RNA) where: Base-Base interactions energy: -1088.219 where: short stacking energy: -505.390 Base-Backbone interact. energy: -2.420 local terms energy: -579.146793 where: bonds (distance) C4'-P energy: -106.791 bonds (distance) P-C4' energy: -120.479 flat angles C4'-P-C4' energy: -133.807 flat angles P-C4'-P energy: -77.885 tors. eta vs tors. theta energy: -140.186 Dist. restrs. and SS energy: 86.537 (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: 4 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -1320.707799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1320.707799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.868972 (E_RNA) where: Base-Base interactions energy: -903.299 where: short stacking energy: -436.059 Base-Backbone interact. energy: 3.474 local terms energy: -523.043953 where: bonds (distance) C4'-P energy: -110.717 bonds (distance) P-C4' energy: -125.331 flat angles C4'-P-C4' energy: -120.101 flat angles P-C4'-P energy: -46.963 tors. eta vs tors. theta energy: -119.932 Dist. restrs. and SS energy: 102.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1107.117694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.117694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.174991 (E_RNA) where: Base-Base interactions energy: -775.004 where: short stacking energy: -349.239 Base-Backbone interact. energy: 2.631 local terms energy: -458.801380 where: bonds (distance) C4'-P energy: -84.182 bonds (distance) P-C4' energy: -110.655 flat angles C4'-P-C4' energy: -99.263 flat angles P-C4'-P energy: -84.300 tors. eta vs tors. theta energy: -80.401 Dist. restrs. and SS energy: 124.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2217.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.183519 (E_RNA) where: Base-Base interactions energy: -1537.412 where: short stacking energy: -663.663 Base-Backbone interact. energy: -1.134 local terms energy: -767.637066 where: bonds (distance) C4'-P energy: -137.120 bonds (distance) P-C4' energy: -148.890 flat angles C4'-P-C4' energy: -155.978 flat angles P-C4'-P energy: -113.896 tors. eta vs tors. theta energy: -211.752 Dist. restrs. and SS energy: 88.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -2213.936371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.936371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.600565 (E_RNA) where: Base-Base interactions energy: -1563.756 where: short stacking energy: -701.886 Base-Backbone interact. energy: 0.595 local terms energy: -724.439121 where: bonds (distance) C4'-P energy: -117.651 bonds (distance) P-C4' energy: -139.061 flat angles C4'-P-C4' energy: -164.177 flat angles P-C4'-P energy: -99.212 tors. eta vs tors. theta energy: -204.338 Dist. restrs. and SS energy: 73.664 (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: 438 Temperature: 1.028571 Total energy: -1994.558259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.558259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.335709 (E_RNA) where: Base-Base interactions energy: -1399.549 where: short stacking energy: -630.402 Base-Backbone interact. energy: 5.101 local terms energy: -681.886884 where: bonds (distance) C4'-P energy: -132.206 bonds (distance) P-C4' energy: -151.113 flat angles C4'-P-C4' energy: -135.388 flat angles P-C4'-P energy: -89.694 tors. eta vs tors. theta energy: -173.487 Dist. restrs. and SS energy: 81.777 (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: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -1788.266764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.266764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.213446 (E_RNA) where: Base-Base interactions energy: -1254.958 where: short stacking energy: -571.451 Base-Backbone interact. energy: 1.382 local terms energy: -624.637332 where: bonds (distance) C4'-P energy: -119.286 bonds (distance) P-C4' energy: -118.956 flat angles C4'-P-C4' energy: -143.840 flat angles P-C4'-P energy: -79.329 tors. eta vs tors. theta energy: -163.226 Dist. restrs. and SS energy: 89.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -1715.986632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.986632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.832241 (E_RNA) where: Base-Base interactions energy: -1200.795 where: short stacking energy: -569.737 Base-Backbone interact. energy: -2.396 local terms energy: -596.641022 where: bonds (distance) C4'-P energy: -112.685 bonds (distance) P-C4' energy: -119.121 flat angles C4'-P-C4' energy: -122.027 flat angles P-C4'-P energy: -87.124 tors. eta vs tors. theta energy: -155.684 Dist. restrs. and SS energy: 83.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -1624.583978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.583978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.659688 (E_RNA) where: Base-Base interactions energy: -1135.374 where: short stacking energy: -522.959 Base-Backbone interact. energy: -1.151 local terms energy: -570.134343 where: bonds (distance) C4'-P energy: -94.424 bonds (distance) P-C4' energy: -114.545 flat angles C4'-P-C4' energy: -137.782 flat angles P-C4'-P energy: -71.273 tors. eta vs tors. theta energy: -152.111 Dist. restrs. and SS energy: 82.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -1307.272303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.272303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.864193 (E_RNA) where: Base-Base interactions energy: -886.362 where: short stacking energy: -400.522 Base-Backbone interact. energy: -1.349 local terms energy: -531.153206 where: bonds (distance) C4'-P energy: -121.528 bonds (distance) P-C4' energy: -108.533 flat angles C4'-P-C4' energy: -118.320 flat angles P-C4'-P energy: -78.476 tors. eta vs tors. theta energy: -104.296 Dist. restrs. and SS energy: 111.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1086.376168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.376168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.813791 (E_RNA) where: Base-Base interactions energy: -737.067 where: short stacking energy: -341.928 Base-Backbone interact. energy: -1.258 local terms energy: -471.488034 where: bonds (distance) C4'-P energy: -97.394 bonds (distance) P-C4' energy: -108.439 flat angles C4'-P-C4' energy: -124.495 flat angles P-C4'-P energy: -69.253 tors. eta vs tors. theta energy: -71.907 Dist. restrs. and SS energy: 123.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2269.186314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.186314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.100361 (E_RNA) where: Base-Base interactions energy: -1587.125 where: short stacking energy: -728.998 Base-Backbone interact. energy: -1.460 local terms energy: -760.515540 where: bonds (distance) C4'-P energy: -142.292 bonds (distance) P-C4' energy: -152.958 flat angles C4'-P-C4' energy: -153.621 flat angles P-C4'-P energy: -102.115 tors. eta vs tors. theta energy: -209.530 Dist. restrs. and SS energy: 79.914 (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: 7 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -2199.277049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.277049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.994982 (E_RNA) where: Base-Base interactions energy: -1560.408 where: short stacking energy: -708.355 Base-Backbone interact. energy: 6.988 local terms energy: -723.574331 where: bonds (distance) C4'-P energy: -137.692 bonds (distance) P-C4' energy: -135.045 flat angles C4'-P-C4' energy: -147.188 flat angles P-C4'-P energy: -99.798 tors. eta vs tors. theta energy: -203.852 Dist. restrs. and SS energy: 77.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -1962.723827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.723827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.013350 (E_RNA) where: Base-Base interactions energy: -1379.210 where: short stacking energy: -604.006 Base-Backbone interact. energy: -0.908 local terms energy: -659.896056 where: bonds (distance) C4'-P energy: -125.432 bonds (distance) P-C4' energy: -127.641 flat angles C4'-P-C4' energy: -134.582 flat angles P-C4'-P energy: -94.723 tors. eta vs tors. theta energy: -177.518 Dist. restrs. and SS energy: 77.290 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -1782.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.926569 (E_RNA) where: Base-Base interactions energy: -1267.950 where: short stacking energy: -561.115 Base-Backbone interact. energy: -0.914 local terms energy: -612.062939 where: bonds (distance) C4'-P energy: -122.074 bonds (distance) P-C4' energy: -124.253 flat angles C4'-P-C4' energy: -139.215 flat angles P-C4'-P energy: -81.701 tors. eta vs tors. theta energy: -144.820 Dist. restrs. and SS energy: 98.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -1745.101811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.101811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.544131 (E_RNA) where: Base-Base interactions energy: -1213.714 where: short stacking energy: -522.480 Base-Backbone interact. energy: -3.131 local terms energy: -608.699156 where: bonds (distance) C4'-P energy: -112.740 bonds (distance) P-C4' energy: -133.304 flat angles C4'-P-C4' energy: -130.302 flat angles P-C4'-P energy: -65.673 tors. eta vs tors. theta energy: -166.680 Dist. restrs. and SS energy: 80.442 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1617.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.903506 (E_RNA) where: Base-Base interactions energy: -1161.273 where: short stacking energy: -531.291 Base-Backbone interact. energy: 3.323 local terms energy: -539.953332 where: bonds (distance) C4'-P energy: -81.888 bonds (distance) P-C4' energy: -102.084 flat angles C4'-P-C4' energy: -138.678 flat angles P-C4'-P energy: -81.009 tors. eta vs tors. theta energy: -136.294 Dist. restrs. and SS energy: 80.126 (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: 4 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -1308.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1308.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.469028 (E_RNA) where: Base-Base interactions energy: -912.272 where: short stacking energy: -406.888 Base-Backbone interact. energy: 1.593 local terms energy: -488.789984 where: bonds (distance) C4'-P energy: -79.766 bonds (distance) P-C4' energy: -112.854 flat angles C4'-P-C4' energy: -116.087 flat angles P-C4'-P energy: -71.176 tors. eta vs tors. theta energy: -108.907 Dist. restrs. and SS energy: 91.093 (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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1107.933932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.933932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.497061 (E_RNA) where: Base-Base interactions energy: -750.468 where: short stacking energy: -332.012 Base-Backbone interact. energy: -2.752 local terms energy: -469.276979 where: bonds (distance) C4'-P energy: -94.302 bonds (distance) P-C4' energy: -117.135 flat angles C4'-P-C4' energy: -123.333 flat angles P-C4'-P energy: -53.213 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 114.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2222.418673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.418673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.896451 (E_RNA) where: Base-Base interactions energy: -1555.356 where: short stacking energy: -693.470 Base-Backbone interact. energy: 0.334 local terms energy: -742.875258 where: bonds (distance) C4'-P energy: -134.066 bonds (distance) P-C4' energy: -141.703 flat angles C4'-P-C4' energy: -159.019 flat angles P-C4'-P energy: -98.560 tors. eta vs tors. theta energy: -209.527 Dist. restrs. and SS energy: 75.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -2192.627453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.627453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.786767 (E_RNA) where: Base-Base interactions energy: -1553.385 where: short stacking energy: -681.098 Base-Backbone interact. energy: -2.337 local terms energy: -717.065282 where: bonds (distance) C4'-P energy: -139.338 bonds (distance) P-C4' energy: -137.241 flat angles C4'-P-C4' energy: -144.278 flat angles P-C4'-P energy: -103.899 tors. eta vs tors. theta energy: -192.309 Dist. restrs. and SS energy: 80.159 (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: 440 Temperature: 1.028571 Total energy: -1968.211748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.211748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.739724 (E_RNA) where: Base-Base interactions energy: -1379.548 where: short stacking energy: -632.497 Base-Backbone interact. energy: -2.321 local terms energy: -666.870687 where: bonds (distance) C4'-P energy: -133.986 bonds (distance) P-C4' energy: -113.205 flat angles C4'-P-C4' energy: -145.643 flat angles P-C4'-P energy: -90.278 tors. eta vs tors. theta energy: -183.759 Dist. restrs. and SS energy: 80.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -1805.666571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.666571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.922738 (E_RNA) where: Base-Base interactions energy: -1267.912 where: short stacking energy: -548.442 Base-Backbone interact. energy: -1.013 local terms energy: -631.997896 where: bonds (distance) C4'-P energy: -129.568 bonds (distance) P-C4' energy: -119.198 flat angles C4'-P-C4' energy: -144.015 flat angles P-C4'-P energy: -90.886 tors. eta vs tors. theta energy: -148.332 Dist. restrs. and SS energy: 95.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -1801.794850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.794850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.130515 (E_RNA) where: Base-Base interactions energy: -1238.932 where: short stacking energy: -551.296 Base-Backbone interact. energy: -2.963 local terms energy: -647.235375 where: bonds (distance) C4'-P energy: -108.346 bonds (distance) P-C4' energy: -137.202 flat angles C4'-P-C4' energy: -138.631 flat angles P-C4'-P energy: -89.606 tors. eta vs tors. theta energy: -173.451 Dist. restrs. and SS energy: 87.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -1645.327131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.327131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.816818 (E_RNA) where: Base-Base interactions energy: -1146.859 where: short stacking energy: -493.872 Base-Backbone interact. energy: -2.969 local terms energy: -577.989187 where: bonds (distance) C4'-P energy: -108.858 bonds (distance) P-C4' energy: -130.034 flat angles C4'-P-C4' energy: -117.226 flat angles P-C4'-P energy: -83.147 tors. eta vs tors. theta energy: -138.725 Dist. restrs. and SS energy: 82.490 (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: 4 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -1282.068589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1282.068589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.456032 (E_RNA) where: Base-Base interactions energy: -883.807 where: short stacking energy: -414.060 Base-Backbone interact. energy: -0.716 local terms energy: -496.933809 where: bonds (distance) C4'-P energy: -98.008 bonds (distance) P-C4' energy: -113.772 flat angles C4'-P-C4' energy: -110.712 flat angles P-C4'-P energy: -72.748 tors. eta vs tors. theta energy: -101.693 Dist. restrs. and SS energy: 99.387 (S_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: 440 Temperature: 1.350000 Total energy: -1171.522977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1171.522977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.279539 (E_RNA) where: Base-Base interactions energy: -803.663 where: short stacking energy: -367.967 Base-Backbone interact. energy: -2.785 local terms energy: -486.831112 where: bonds (distance) C4'-P energy: -92.914 bonds (distance) P-C4' energy: -119.172 flat angles C4'-P-C4' energy: -109.725 flat angles P-C4'-P energy: -78.044 tors. eta vs tors. theta energy: -86.977 Dist. restrs. and SS energy: 121.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2227.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.418392 (E_RNA) where: Base-Base interactions energy: -1547.634 where: short stacking energy: -702.949 Base-Backbone interact. energy: -2.936 local terms energy: -756.847737 where: bonds (distance) C4'-P energy: -128.611 bonds (distance) P-C4' energy: -147.510 flat angles C4'-P-C4' energy: -159.094 flat angles P-C4'-P energy: -104.395 tors. eta vs tors. theta energy: -217.238 Dist. restrs. and SS energy: 79.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -2155.816853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.008495 (E_RNA) where: Base-Base interactions energy: -1538.465 where: short stacking energy: -680.300 Base-Backbone interact. energy: 2.123 local terms energy: -700.666882 where: bonds (distance) C4'-P energy: -128.001 bonds (distance) P-C4' energy: -141.403 flat angles C4'-P-C4' energy: -135.231 flat angles P-C4'-P energy: -98.247 tors. eta vs tors. theta energy: -197.785 Dist. restrs. and SS energy: 81.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -1950.874929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.874929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.299017 (E_RNA) where: Base-Base interactions energy: -1360.291 where: short stacking energy: -627.287 Base-Backbone interact. energy: -1.206 local terms energy: -667.801174 where: bonds (distance) C4'-P energy: -141.833 bonds (distance) P-C4' energy: -129.169 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -80.389 tors. eta vs tors. theta energy: -175.001 Dist. restrs. and SS energy: 78.424 (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: 441 Temperature: 1.092857 Total energy: -1821.234708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.234708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.583943 (E_RNA) where: Base-Base interactions energy: -1258.044 where: short stacking energy: -577.093 Base-Backbone interact. energy: 1.289 local terms energy: -657.828918 where: bonds (distance) C4'-P energy: -121.343 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -153.402 flat angles P-C4'-P energy: -74.787 tors. eta vs tors. theta energy: -169.050 Dist. restrs. and SS energy: 93.349 (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: 441 Temperature: 1.157143 Total energy: -1693.413334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.413334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.232085 (E_RNA) where: Base-Base interactions energy: -1151.785 where: short stacking energy: -539.153 Base-Backbone interact. energy: -2.326 local terms energy: -629.121576 where: bonds (distance) C4'-P energy: -127.235 bonds (distance) P-C4' energy: -121.966 flat angles C4'-P-C4' energy: -139.584 flat angles P-C4'-P energy: -86.499 tors. eta vs tors. theta energy: -153.838 Dist. restrs. and SS energy: 89.819 (S_DIST_RNA) chem. 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: 1.221429 Total energy: -1585.256572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.256572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.222058 (E_RNA) where: Base-Base interactions energy: -1103.207 where: short stacking energy: -507.355 Base-Backbone interact. energy: -3.723 local terms energy: -559.291797 where: bonds (distance) C4'-P energy: -93.639 bonds (distance) P-C4' energy: -109.530 flat angles C4'-P-C4' energy: -122.788 flat angles P-C4'-P energy: -89.404 tors. eta vs tors. theta energy: -143.931 Dist. restrs. and SS energy: 80.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -1277.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1355.526986 (E_RNA) where: Base-Base interactions energy: -866.538 where: short stacking energy: -408.439 Base-Backbone interact. energy: -1.712 local terms energy: -487.276957 where: bonds (distance) C4'-P energy: -98.749 bonds (distance) P-C4' energy: -120.958 flat angles C4'-P-C4' energy: -127.602 flat angles P-C4'-P energy: -39.187 tors. eta vs tors. theta energy: -100.781 Dist. restrs. and SS energy: 78.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1167.093772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.786959 (E_RNA) where: Base-Base interactions energy: -816.095 where: short stacking energy: -358.301 Base-Backbone interact. energy: -4.012 local terms energy: -451.680163 where: bonds (distance) C4'-P energy: -106.038 bonds (distance) P-C4' energy: -96.481 flat angles C4'-P-C4' energy: -119.996 flat angles P-C4'-P energy: -56.035 tors. eta vs tors. theta energy: -73.129 Dist. restrs. and SS energy: 104.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2241.855957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.855957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.517010 (E_RNA) where: Base-Base interactions energy: -1551.528 where: short stacking energy: -709.682 Base-Backbone interact. energy: -0.860 local terms energy: -765.128940 where: bonds (distance) C4'-P energy: -148.700 bonds (distance) P-C4' energy: -137.550 flat angles C4'-P-C4' energy: -155.960 flat angles P-C4'-P energy: -106.021 tors. eta vs tors. theta energy: -216.898 Dist. restrs. and SS energy: 75.661 (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: 7 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -2124.616761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.616761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.465664 (E_RNA) where: Base-Base interactions energy: -1495.991 where: short stacking energy: -679.058 Base-Backbone interact. energy: 3.837 local terms energy: -713.311913 where: bonds (distance) C4'-P energy: -139.477 bonds (distance) P-C4' energy: -136.356 flat angles C4'-P-C4' energy: -141.520 flat angles P-C4'-P energy: -106.854 tors. eta vs tors. theta energy: -189.105 Dist. restrs. and SS energy: 80.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -1968.143571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.143571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.516195 (E_RNA) where: Base-Base interactions energy: -1374.462 where: short stacking energy: -618.915 Base-Backbone interact. energy: -2.478 local terms energy: -681.576133 where: bonds (distance) C4'-P energy: -139.962 bonds (distance) P-C4' energy: -129.260 flat angles C4'-P-C4' energy: -140.781 flat angles P-C4'-P energy: -103.639 tors. eta vs tors. theta energy: -167.934 Dist. restrs. and SS energy: 90.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -1788.091936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.091936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.155761 (E_RNA) where: Base-Base interactions energy: -1258.896 where: short stacking energy: -542.202 Base-Backbone interact. energy: -0.279 local terms energy: -615.980487 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -129.366 flat angles C4'-P-C4' energy: -144.465 flat angles P-C4'-P energy: -62.484 tors. eta vs tors. theta energy: -156.142 Dist. restrs. and SS energy: 87.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -1675.248565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.248565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.284871 (E_RNA) where: Base-Base interactions energy: -1185.950 where: short stacking energy: -553.397 Base-Backbone interact. energy: -2.865 local terms energy: -581.470135 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -124.081 flat angles C4'-P-C4' energy: -114.050 flat angles P-C4'-P energy: -79.956 tors. eta vs tors. theta energy: -147.893 Dist. restrs. and SS energy: 95.036 (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: 2 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -1622.464327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.328355 (E_RNA) where: Base-Base interactions energy: -1100.033 where: short stacking energy: -514.058 Base-Backbone interact. energy: -0.459 local terms energy: -610.835683 where: bonds (distance) C4'-P energy: -117.207 bonds (distance) P-C4' energy: -137.573 flat angles C4'-P-C4' energy: -129.890 flat angles P-C4'-P energy: -69.516 tors. eta vs tors. theta energy: -156.649 Dist. restrs. and SS energy: 88.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -1323.305525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.305525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.442562 (E_RNA) where: Base-Base interactions energy: -901.050 where: short stacking energy: -441.107 Base-Backbone interact. energy: -4.484 local terms energy: -526.908052 where: bonds (distance) C4'-P energy: -93.957 bonds (distance) P-C4' energy: -119.059 flat angles C4'-P-C4' energy: -121.899 flat angles P-C4'-P energy: -66.108 tors. eta vs tors. theta energy: -125.885 Dist. restrs. and SS energy: 109.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1147.848790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.848790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.226063 (E_RNA) where: Base-Base interactions energy: -807.188 where: short stacking energy: -376.330 Base-Backbone interact. energy: 1.902 local terms energy: -475.940206 where: bonds (distance) C4'-P energy: -114.596 bonds (distance) P-C4' energy: -119.077 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -50.457 tors. eta vs tors. theta energy: -78.074 Dist. restrs. and SS energy: 133.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2249.389053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.389053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.936723 (E_RNA) where: Base-Base interactions energy: -1565.502 where: short stacking energy: -712.215 Base-Backbone interact. energy: -4.666 local terms energy: -759.768052 where: bonds (distance) C4'-P energy: -141.588 bonds (distance) P-C4' energy: -145.290 flat angles C4'-P-C4' energy: -165.480 flat angles P-C4'-P energy: -98.448 tors. eta vs tors. theta energy: -208.963 Dist. restrs. and SS energy: 80.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -2154.114766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.114766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.357731 (E_RNA) where: Base-Base interactions energy: -1531.843 where: short stacking energy: -695.993 Base-Backbone interact. energy: 1.817 local terms energy: -702.331700 where: bonds (distance) C4'-P energy: -129.801 bonds (distance) P-C4' energy: -136.706 flat angles C4'-P-C4' energy: -136.759 flat angles P-C4'-P energy: -94.775 tors. eta vs tors. theta energy: -204.290 Dist. restrs. and SS energy: 78.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -1964.313207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.313207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.068350 (E_RNA) where: Base-Base interactions energy: -1377.217 where: short stacking energy: -607.802 Base-Backbone interact. energy: -3.429 local terms energy: -668.422315 where: bonds (distance) C4'-P energy: -126.642 bonds (distance) P-C4' energy: -132.136 flat angles C4'-P-C4' energy: -145.606 flat angles P-C4'-P energy: -80.074 tors. eta vs tors. theta energy: -183.964 Dist. restrs. and SS energy: 84.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -1797.739513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.739513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.720524 (E_RNA) where: Base-Base interactions energy: -1283.411 where: short stacking energy: -573.841 Base-Backbone interact. energy: -2.170 local terms energy: -607.138599 where: bonds (distance) C4'-P energy: -111.398 bonds (distance) P-C4' energy: -118.693 flat angles C4'-P-C4' energy: -127.505 flat angles P-C4'-P energy: -95.883 tors. eta vs tors. theta energy: -153.660 Dist. restrs. and SS energy: 94.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -1781.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.673768 (E_RNA) where: Base-Base interactions energy: -1266.756 where: short stacking energy: -562.163 Base-Backbone interact. energy: 3.607 local terms energy: -612.523860 where: bonds (distance) C4'-P energy: -114.989 bonds (distance) P-C4' energy: -123.533 flat angles C4'-P-C4' energy: -126.283 flat angles P-C4'-P energy: -90.061 tors. eta vs tors. theta energy: -157.657 Dist. restrs. and SS energy: 94.316 (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: 2 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -1578.225957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.225957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.867126 (E_RNA) where: Base-Base interactions energy: -1105.532 where: short stacking energy: -517.518 Base-Backbone interact. energy: 2.202 local terms energy: -574.537346 where: bonds (distance) C4'-P energy: -103.675 bonds (distance) P-C4' energy: -124.908 flat angles C4'-P-C4' energy: -132.129 flat angles P-C4'-P energy: -74.027 tors. eta vs tors. theta energy: -139.798 Dist. restrs. and SS energy: 99.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -1349.809620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1349.809620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.022613 (E_RNA) where: Base-Base interactions energy: -935.233 where: short stacking energy: -455.225 Base-Backbone interact. energy: -0.824 local terms energy: -512.966071 where: bonds (distance) C4'-P energy: -83.396 bonds (distance) P-C4' energy: -94.158 flat angles C4'-P-C4' energy: -141.255 flat angles P-C4'-P energy: -76.323 tors. eta vs tors. theta energy: -117.834 Dist. restrs. and SS energy: 99.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1154.999420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.999420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.909566 (E_RNA) where: Base-Base interactions energy: -850.737 where: short stacking energy: -374.643 Base-Backbone interact. energy: -0.465 local terms energy: -429.706807 where: bonds (distance) C4'-P energy: -101.320 bonds (distance) P-C4' energy: -114.501 flat angles C4'-P-C4' energy: -91.703 flat angles P-C4'-P energy: -57.075 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 125.910 (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: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2232.391048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.391048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.498456 (E_RNA) where: Base-Base interactions energy: -1560.793 where: short stacking energy: -708.511 Base-Backbone interact. energy: 4.383 local terms energy: -760.088306 where: bonds (distance) C4'-P energy: -149.985 bonds (distance) P-C4' energy: -141.251 flat angles C4'-P-C4' energy: -161.365 flat angles P-C4'-P energy: -93.335 tors. eta vs tors. theta energy: -214.152 Dist. restrs. and SS energy: 84.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -2157.446660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.446660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.049526 (E_RNA) where: Base-Base interactions energy: -1552.043 where: short stacking energy: -686.454 Base-Backbone interact. energy: -0.046 local terms energy: -683.960601 where: bonds (distance) C4'-P energy: -114.299 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -137.055 flat angles P-C4'-P energy: -91.377 tors. eta vs tors. theta energy: -207.649 Dist. restrs. and SS energy: 78.603 (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: 6 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -2006.445415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.545983 (E_RNA) where: Base-Base interactions energy: -1423.821 where: short stacking energy: -611.758 Base-Backbone interact. energy: -3.473 local terms energy: -659.251135 where: bonds (distance) C4'-P energy: -120.725 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -143.849 flat angles P-C4'-P energy: -88.816 tors. eta vs tors. theta energy: -170.615 Dist. restrs. and SS energy: 80.101 (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: 444 Temperature: 1.092857 Total energy: -1836.687418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.687418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.738691 (E_RNA) where: Base-Base interactions energy: -1302.923 where: short stacking energy: -550.584 Base-Backbone interact. energy: -1.013 local terms energy: -631.803093 where: bonds (distance) C4'-P energy: -131.776 bonds (distance) P-C4' energy: -124.694 flat angles C4'-P-C4' energy: -139.374 flat angles P-C4'-P energy: -82.143 tors. eta vs tors. theta energy: -153.816 Dist. restrs. and SS energy: 99.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -1840.062758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.062758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.487630 (E_RNA) where: Base-Base interactions energy: -1252.468 where: short stacking energy: -563.528 Base-Backbone interact. energy: -2.066 local terms energy: -672.953203 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -131.294 flat angles C4'-P-C4' energy: -137.272 flat angles P-C4'-P energy: -110.676 tors. eta vs tors. theta energy: -170.013 Dist. restrs. and SS energy: 87.425 (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: 444 Temperature: 1.221429 Total energy: -1577.558428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.558428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.222887 (E_RNA) where: Base-Base interactions energy: -1118.182 where: short stacking energy: -494.000 Base-Backbone interact. energy: -2.057 local terms energy: -553.983705 where: bonds (distance) C4'-P energy: -125.619 bonds (distance) P-C4' energy: -129.288 flat angles C4'-P-C4' energy: -102.251 flat angles P-C4'-P energy: -70.879 tors. eta vs tors. theta energy: -125.947 Dist. restrs. and SS energy: 96.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -1348.042966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1348.042966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.983999 (E_RNA) where: Base-Base interactions energy: -921.832 where: short stacking energy: -437.103 Base-Backbone interact. energy: -3.982 local terms energy: -514.169643 where: bonds (distance) C4'-P energy: -118.454 bonds (distance) P-C4' energy: -93.021 flat angles C4'-P-C4' energy: -124.638 flat angles P-C4'-P energy: -68.009 tors. eta vs tors. theta energy: -110.047 Dist. restrs. and SS energy: 91.941 (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: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1208.598841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.230266 (E_RNA) where: Base-Base interactions energy: -861.967 where: short stacking energy: -381.336 Base-Backbone interact. energy: 1.112 local terms energy: -456.376100 where: bonds (distance) C4'-P energy: -105.510 bonds (distance) P-C4' energy: -118.242 flat angles C4'-P-C4' energy: -93.802 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -80.905 Dist. restrs. and SS energy: 108.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2261.470513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.470513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.331604 (E_RNA) where: Base-Base interactions energy: -1565.563 where: short stacking energy: -719.685 Base-Backbone interact. energy: -1.361 local terms energy: -773.407128 where: bonds (distance) C4'-P energy: -148.177 bonds (distance) P-C4' energy: -157.885 flat angles C4'-P-C4' energy: -156.214 flat angles P-C4'-P energy: -100.083 tors. eta vs tors. theta energy: -211.048 Dist. restrs. and SS energy: 78.861 (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: 7 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -2209.809873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.809873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.879090 (E_RNA) where: Base-Base interactions energy: -1538.100 where: short stacking energy: -685.321 Base-Backbone interact. energy: -2.240 local terms energy: -751.538454 where: bonds (distance) C4'-P energy: -146.413 bonds (distance) P-C4' energy: -147.079 flat angles C4'-P-C4' energy: -143.174 flat angles P-C4'-P energy: -111.499 tors. eta vs tors. theta energy: -203.374 Dist. restrs. and SS energy: 82.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -1980.186927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.186927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.139665 (E_RNA) where: Base-Base interactions energy: -1407.439 where: short stacking energy: -624.093 Base-Backbone interact. energy: -2.066 local terms energy: -649.633849 where: bonds (distance) C4'-P energy: -110.989 bonds (distance) P-C4' energy: -135.939 flat angles C4'-P-C4' energy: -150.028 flat angles P-C4'-P energy: -64.647 tors. eta vs tors. theta energy: -188.031 Dist. restrs. and SS energy: 78.953 (S_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: 445 Temperature: 1.092857 Total energy: -1864.849701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.849701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.119229 (E_RNA) where: Base-Base interactions energy: -1313.401 where: short stacking energy: -601.867 Base-Backbone interact. energy: -0.240 local terms energy: -635.478247 where: bonds (distance) C4'-P energy: -113.401 bonds (distance) P-C4' energy: -130.800 flat angles C4'-P-C4' energy: -134.443 flat angles P-C4'-P energy: -89.347 tors. eta vs tors. theta energy: -167.487 Dist. restrs. and SS energy: 84.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -1771.097325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.097325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.850061 (E_RNA) where: Base-Base interactions energy: -1256.327 where: short stacking energy: -551.522 Base-Backbone interact. energy: -2.858 local terms energy: -601.665069 where: bonds (distance) C4'-P energy: -125.911 bonds (distance) P-C4' energy: -101.344 flat angles C4'-P-C4' energy: -140.263 flat angles P-C4'-P energy: -84.031 tors. eta vs tors. theta energy: -150.117 Dist. restrs. and SS energy: 89.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -1585.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.337270 (E_RNA) where: Base-Base interactions energy: -1122.898 where: short stacking energy: -513.862 Base-Backbone interact. energy: 1.744 local terms energy: -564.183065 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -104.296 flat angles C4'-P-C4' energy: -145.528 flat angles P-C4'-P energy: -70.564 tors. eta vs tors. theta energy: -129.503 Dist. restrs. and SS energy: 99.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -1254.818161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1254.818161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1354.868655 (E_RNA) where: Base-Base interactions energy: -859.653 where: short stacking energy: -391.247 Base-Backbone interact. energy: 0.490 local terms energy: -495.705708 where: bonds (distance) C4'-P energy: -103.055 bonds (distance) P-C4' energy: -127.611 flat angles C4'-P-C4' energy: -83.548 flat angles P-C4'-P energy: -73.433 tors. eta vs tors. theta energy: -108.059 Dist. restrs. and SS energy: 100.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1252.985896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1252.985896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1360.218964 (E_RNA) where: Base-Base interactions energy: -847.972 where: short stacking energy: -377.253 Base-Backbone interact. energy: -0.209 local terms energy: -512.037600 where: bonds (distance) C4'-P energy: -130.634 bonds (distance) P-C4' energy: -120.109 flat angles C4'-P-C4' energy: -107.016 flat angles P-C4'-P energy: -71.017 tors. eta vs tors. theta energy: -83.262 Dist. restrs. and SS energy: 107.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -2213.847875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.847875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.194615 (E_RNA) where: Base-Base interactions energy: -1539.970 where: short stacking energy: -700.092 Base-Backbone interact. energy: -2.280 local terms energy: -749.945503 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -150.269 flat angles C4'-P-C4' energy: -154.266 flat angles P-C4'-P energy: -103.353 tors. eta vs tors. theta energy: -212.297 Dist. restrs. and SS energy: 78.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -2202.546865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.546865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.691723 (E_RNA) where: Base-Base interactions energy: -1569.481 where: short stacking energy: -703.031 Base-Backbone interact. energy: -0.064 local terms energy: -719.146905 where: bonds (distance) C4'-P energy: -137.436 bonds (distance) P-C4' energy: -136.399 flat angles C4'-P-C4' energy: -139.541 flat angles P-C4'-P energy: -103.199 tors. eta vs tors. theta energy: -202.572 Dist. restrs. and SS energy: 86.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -1968.989248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.989248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.279978 (E_RNA) where: Base-Base interactions energy: -1367.395 where: short stacking energy: -589.581 Base-Backbone interact. energy: -2.430 local terms energy: -684.455557 where: bonds (distance) C4'-P energy: -129.092 bonds (distance) P-C4' energy: -138.905 flat angles C4'-P-C4' energy: -156.499 flat angles P-C4'-P energy: -80.055 tors. eta vs tors. theta energy: -179.905 Dist. restrs. and SS energy: 85.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -1878.576253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.576253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.750835 (E_RNA) where: Base-Base interactions energy: -1315.795 where: short stacking energy: -593.913 Base-Backbone interact. energy: -2.092 local terms energy: -649.864001 where: bonds (distance) C4'-P energy: -134.537 bonds (distance) P-C4' energy: -123.157 flat angles C4'-P-C4' energy: -133.646 flat angles P-C4'-P energy: -88.720 tors. eta vs tors. theta energy: -169.803 Dist. restrs. and SS energy: 89.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -1723.292762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.292762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.723356 (E_RNA) where: Base-Base interactions energy: -1214.490 where: short stacking energy: -553.328 Base-Backbone interact. energy: 3.007 local terms energy: -601.240222 where: bonds (distance) C4'-P energy: -108.617 bonds (distance) P-C4' energy: -97.616 flat angles C4'-P-C4' energy: -138.635 flat angles P-C4'-P energy: -102.258 tors. eta vs tors. theta energy: -154.114 Dist. restrs. and SS energy: 89.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -1579.976436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.976436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.247747 (E_RNA) where: Base-Base interactions energy: -1089.171 where: short stacking energy: -499.345 Base-Backbone interact. energy: 0.824 local terms energy: -578.901012 where: bonds (distance) C4'-P energy: -101.246 bonds (distance) P-C4' energy: -136.817 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -78.695 tors. eta vs tors. theta energy: -135.972 Dist. restrs. and SS energy: 87.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -1302.315798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1302.315798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.036288 (E_RNA) where: Base-Base interactions energy: -893.900 where: short stacking energy: -407.665 Base-Backbone interact. energy: -2.333 local terms energy: -501.802954 where: bonds (distance) C4'-P energy: -115.990 bonds (distance) P-C4' energy: -124.679 flat angles C4'-P-C4' energy: -100.728 flat angles P-C4'-P energy: -57.417 tors. eta vs tors. theta energy: -102.989 Dist. restrs. and SS energy: 95.720 (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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1188.827391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1188.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1321.775497 (E_RNA) where: Base-Base interactions energy: -858.670 where: short stacking energy: -389.059 Base-Backbone interact. energy: -1.143 local terms energy: -461.963031 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -94.960 flat angles C4'-P-C4' energy: -105.875 flat angles P-C4'-P energy: -73.469 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: 132.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2231.772904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.772904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.218062 (E_RNA) where: Base-Base interactions energy: -1565.126 where: short stacking energy: -721.399 Base-Backbone interact. energy: -3.338 local terms energy: -743.753738 where: bonds (distance) C4'-P energy: -142.542 bonds (distance) P-C4' energy: -143.293 flat angles C4'-P-C4' energy: -149.364 flat angles P-C4'-P energy: -91.691 tors. eta vs tors. theta energy: -216.863 Dist. restrs. and SS energy: 80.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -2166.660953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.660953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.108567 (E_RNA) where: Base-Base interactions energy: -1525.801 where: short stacking energy: -663.436 Base-Backbone interact. energy: 0.784 local terms energy: -719.091001 where: bonds (distance) C4'-P energy: -126.231 bonds (distance) P-C4' energy: -120.149 flat angles C4'-P-C4' energy: -160.917 flat angles P-C4'-P energy: -109.645 tors. eta vs tors. theta energy: -202.150 Dist. restrs. and SS energy: 77.448 (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: 447 Temperature: 1.028571 Total energy: -1979.820602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.820602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.747825 (E_RNA) where: Base-Base interactions energy: -1398.066 where: short stacking energy: -625.701 Base-Backbone interact. energy: -1.829 local terms energy: -654.853180 where: bonds (distance) C4'-P energy: -128.735 bonds (distance) P-C4' energy: -119.645 flat angles C4'-P-C4' energy: -151.433 flat angles P-C4'-P energy: -80.002 tors. eta vs tors. theta energy: -175.038 Dist. restrs. and SS energy: 74.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -1870.500876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.500876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.042282 (E_RNA) where: Base-Base interactions energy: -1331.298 where: short stacking energy: -607.959 Base-Backbone interact. energy: -0.157 local terms energy: -615.587958 where: bonds (distance) C4'-P energy: -108.405 bonds (distance) P-C4' energy: -123.761 flat angles C4'-P-C4' energy: -127.559 flat angles P-C4'-P energy: -88.346 tors. eta vs tors. theta energy: -167.516 Dist. restrs. and SS energy: 76.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -1676.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.449964 (E_RNA) where: Base-Base interactions energy: -1188.891 where: short stacking energy: -511.152 Base-Backbone interact. energy: -2.781 local terms energy: -581.777199 where: bonds (distance) C4'-P energy: -118.787 bonds (distance) P-C4' energy: -127.188 flat angles C4'-P-C4' energy: -134.502 flat angles P-C4'-P energy: -64.934 tors. eta vs tors. theta energy: -136.366 Dist. restrs. and SS energy: 96.951 (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: 447 Temperature: 1.221429 Total energy: -1661.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.501755 (E_RNA) where: Base-Base interactions energy: -1147.614 where: short stacking energy: -512.340 Base-Backbone interact. energy: -1.337 local terms energy: -592.550907 where: bonds (distance) C4'-P energy: -110.485 bonds (distance) P-C4' energy: -128.455 flat angles C4'-P-C4' energy: -114.661 flat angles P-C4'-P energy: -91.852 tors. eta vs tors. theta energy: -147.097 Dist. restrs. and SS energy: 80.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -1319.235638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.235638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1417.520865 (E_RNA) where: Base-Base interactions energy: -935.572 where: short stacking energy: -387.497 Base-Backbone interact. energy: -1.893 local terms energy: -480.056183 where: bonds (distance) C4'-P energy: -95.458 bonds (distance) P-C4' energy: -118.716 flat angles C4'-P-C4' energy: -109.316 flat angles P-C4'-P energy: -55.977 tors. eta vs tors. theta energy: -100.590 Dist. restrs. and SS energy: 98.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1152.413561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.413561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.822254 (E_RNA) where: Base-Base interactions energy: -836.545 where: short stacking energy: -383.599 Base-Backbone interact. energy: 17.239 local terms energy: -451.516615 where: bonds (distance) C4'-P energy: -80.728 bonds (distance) P-C4' energy: -118.647 flat angles C4'-P-C4' energy: -97.163 flat angles P-C4'-P energy: -74.884 tors. eta vs tors. theta energy: -80.095 Dist. restrs. and SS energy: 118.409 (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: 1 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -2271.164598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.164598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.092121 (E_RNA) where: Base-Base interactions energy: -1578.382 where: short stacking energy: -709.616 Base-Backbone interact. energy: -0.716 local terms energy: -778.993401 where: bonds (distance) C4'-P energy: -147.292 bonds (distance) P-C4' energy: -151.580 flat angles C4'-P-C4' energy: -158.378 flat angles P-C4'-P energy: -104.704 tors. eta vs tors. theta energy: -217.040 Dist. restrs. and SS energy: 86.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -2169.402361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.402361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.441538 (E_RNA) where: Base-Base interactions energy: -1518.284 where: short stacking energy: -674.560 Base-Backbone interact. energy: 1.302 local terms energy: -734.458951 where: bonds (distance) C4'-P energy: -133.570 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -161.535 flat angles P-C4'-P energy: -104.425 tors. eta vs tors. theta energy: -201.691 Dist. restrs. and SS energy: 82.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -1971.179983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.179983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.735145 (E_RNA) where: Base-Base interactions energy: -1393.363 where: short stacking energy: -618.382 Base-Backbone interact. energy: -1.749 local terms energy: -660.622683 where: bonds (distance) C4'-P energy: -124.151 bonds (distance) P-C4' energy: -129.287 flat angles C4'-P-C4' energy: -141.578 flat angles P-C4'-P energy: -85.879 tors. eta vs tors. theta energy: -179.728 Dist. restrs. and SS energy: 84.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -1874.748993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.748993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.449435 (E_RNA) where: Base-Base interactions energy: -1309.683 where: short stacking energy: -607.510 Base-Backbone interact. energy: -0.613 local terms energy: -642.154106 where: bonds (distance) C4'-P energy: -123.764 bonds (distance) P-C4' energy: -125.095 flat angles C4'-P-C4' energy: -149.445 flat angles P-C4'-P energy: -87.969 tors. eta vs tors. theta energy: -155.881 Dist. restrs. and SS energy: 77.700 (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: 2 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -1697.269178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.269178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.160332 (E_RNA) where: Base-Base interactions energy: -1162.139 where: short stacking energy: -508.017 Base-Backbone interact. energy: -1.307 local terms energy: -621.714998 where: bonds (distance) C4'-P energy: -128.756 bonds (distance) P-C4' energy: -120.200 flat angles C4'-P-C4' energy: -137.764 flat angles P-C4'-P energy: -88.356 tors. eta vs tors. theta energy: -146.639 Dist. restrs. and SS energy: 87.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -1686.095463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.095463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.798904 (E_RNA) where: Base-Base interactions energy: -1164.430 where: short stacking energy: -526.804 Base-Backbone interact. energy: -1.289 local terms energy: -610.079206 where: bonds (distance) C4'-P energy: -130.853 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -118.669 flat angles P-C4'-P energy: -76.627 tors. eta vs tors. theta energy: -143.039 Dist. restrs. and SS energy: 89.703 (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: 4 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -1307.509490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.509490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1406.420335 (E_RNA) where: Base-Base interactions energy: -872.027 where: short stacking energy: -409.118 Base-Backbone interact. energy: -1.612 local terms energy: -532.781346 where: bonds (distance) C4'-P energy: -107.217 bonds (distance) P-C4' energy: -130.672 flat angles C4'-P-C4' energy: -114.142 flat angles P-C4'-P energy: -83.276 tors. eta vs tors. theta energy: -97.475 Dist. restrs. and SS energy: 98.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1153.497655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.497655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.177615 (E_RNA) where: Base-Base interactions energy: -822.416 where: short stacking energy: -345.434 Base-Backbone interact. energy: -5.122 local terms energy: -433.639429 where: bonds (distance) C4'-P energy: -98.694 bonds (distance) P-C4' energy: -118.501 flat angles C4'-P-C4' energy: -116.868 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -66.598 Dist. restrs. and SS energy: 107.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2237.159241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.159241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.258741 (E_RNA) where: Base-Base interactions energy: -1565.259 where: short stacking energy: -691.566 Base-Backbone interact. energy: -2.098 local terms energy: -755.901587 where: bonds (distance) C4'-P energy: -129.500 bonds (distance) P-C4' energy: -150.171 flat angles C4'-P-C4' energy: -158.349 flat angles P-C4'-P energy: -98.692 tors. eta vs tors. theta energy: -219.189 Dist. restrs. and SS energy: 86.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -2187.463443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.463443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.220134 (E_RNA) where: Base-Base interactions energy: -1556.805 where: short stacking energy: -687.472 Base-Backbone interact. energy: 1.128 local terms energy: -716.543513 where: bonds (distance) C4'-P energy: -136.993 bonds (distance) P-C4' energy: -112.303 flat angles C4'-P-C4' energy: -154.556 flat angles P-C4'-P energy: -107.630 tors. eta vs tors. theta energy: -205.061 Dist. restrs. and SS energy: 84.757 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1991.014756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.014756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.397448 (E_RNA) where: Base-Base interactions energy: -1400.542 where: short stacking energy: -618.961 Base-Backbone interact. energy: -2.695 local terms energy: -667.160507 where: bonds (distance) C4'-P energy: -134.061 bonds (distance) P-C4' energy: -126.036 flat angles C4'-P-C4' energy: -130.604 flat angles P-C4'-P energy: -89.158 tors. eta vs tors. theta energy: -187.302 Dist. restrs. and SS energy: 79.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -1858.332086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.332086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.279853 (E_RNA) where: Base-Base interactions energy: -1340.476 where: short stacking energy: -600.939 Base-Backbone interact. energy: -1.942 local terms energy: -603.861842 where: bonds (distance) C4'-P energy: -124.626 bonds (distance) P-C4' energy: -118.428 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -72.844 tors. eta vs tors. theta energy: -157.063 Dist. restrs. and SS energy: 87.948 (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: 2 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -1675.337812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.337812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.058399 (E_RNA) where: Base-Base interactions energy: -1186.272 where: short stacking energy: -535.938 Base-Backbone interact. energy: -0.002 local terms energy: -573.784610 where: bonds (distance) C4'-P energy: -121.412 bonds (distance) P-C4' energy: -91.471 flat angles C4'-P-C4' energy: -135.858 flat angles P-C4'-P energy: -84.331 tors. eta vs tors. theta energy: -140.713 Dist. restrs. and SS energy: 84.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -1636.998568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.998568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.888080 (E_RNA) where: Base-Base interactions energy: -1150.767 where: short stacking energy: -499.970 Base-Backbone interact. energy: -1.866 local terms energy: -575.255564 where: bonds (distance) C4'-P energy: -108.282 bonds (distance) P-C4' energy: -127.223 flat angles C4'-P-C4' energy: -135.259 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -142.210 Dist. restrs. and SS energy: 90.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -1367.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.064975 (E_RNA) where: Base-Base interactions energy: -899.319 where: short stacking energy: -424.342 Base-Backbone interact. energy: -4.514 local terms energy: -554.232302 where: bonds (distance) C4'-P energy: -116.678 bonds (distance) P-C4' energy: -124.141 flat angles C4'-P-C4' energy: -145.451 flat angles P-C4'-P energy: -75.869 tors. eta vs tors. theta energy: -92.094 Dist. restrs. and SS energy: 90.081 (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: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1150.521270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.521270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.718869 (E_RNA) where: Base-Base interactions energy: -814.221 where: short stacking energy: -347.945 Base-Backbone interact. energy: -3.538 local terms energy: -439.959059 where: bonds (distance) C4'-P energy: -118.013 bonds (distance) P-C4' energy: -105.754 flat angles C4'-P-C4' energy: -93.955 flat angles P-C4'-P energy: -49.891 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: 107.198 (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: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2230.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.578189 (E_RNA) where: Base-Base interactions energy: -1582.572 where: short stacking energy: -705.201 Base-Backbone interact. energy: 6.641 local terms energy: -745.647134 where: bonds (distance) C4'-P energy: -130.454 bonds (distance) P-C4' energy: -129.488 flat angles C4'-P-C4' energy: -163.570 flat angles P-C4'-P energy: -108.108 tors. eta vs tors. theta energy: -214.026 Dist. restrs. and SS energy: 91.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -2154.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.594485 (E_RNA) where: Base-Base interactions energy: -1506.635 where: short stacking energy: -680.944 Base-Backbone interact. energy: 2.295 local terms energy: -729.254210 where: bonds (distance) C4'-P energy: -138.677 bonds (distance) P-C4' energy: -127.485 flat angles C4'-P-C4' energy: -152.749 flat angles P-C4'-P energy: -108.306 tors. eta vs tors. theta energy: -202.037 Dist. restrs. and SS energy: 79.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -2001.964032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.964032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.337801 (E_RNA) where: Base-Base interactions energy: -1419.537 where: short stacking energy: -630.656 Base-Backbone interact. energy: -2.567 local terms energy: -657.233973 where: bonds (distance) C4'-P energy: -125.188 bonds (distance) P-C4' energy: -112.334 flat angles C4'-P-C4' energy: -149.098 flat angles P-C4'-P energy: -89.175 tors. eta vs tors. theta energy: -181.439 Dist. restrs. and SS energy: 77.374 (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: 5 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -1861.681411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.681411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.973861 (E_RNA) where: Base-Base interactions energy: -1329.326 where: short stacking energy: -616.514 Base-Backbone interact. energy: -3.229 local terms energy: -618.419417 where: bonds (distance) C4'-P energy: -115.498 bonds (distance) P-C4' energy: -119.295 flat angles C4'-P-C4' energy: -128.746 flat angles P-C4'-P energy: -89.896 tors. eta vs tors. theta energy: -164.985 Dist. restrs. and SS energy: 89.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -1730.263284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.263284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.275623 (E_RNA) where: Base-Base interactions energy: -1195.738 where: short stacking energy: -532.038 Base-Backbone interact. energy: 1.051 local terms energy: -613.588510 where: bonds (distance) C4'-P energy: -134.074 bonds (distance) P-C4' energy: -112.296 flat angles C4'-P-C4' energy: -133.992 flat angles P-C4'-P energy: -82.411 tors. eta vs tors. theta energy: -150.815 Dist. restrs. and SS energy: 78.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -1608.107668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.107668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.399439 (E_RNA) where: Base-Base interactions energy: -1149.621 where: short stacking energy: -477.568 Base-Backbone interact. energy: -4.320 local terms energy: -550.458799 where: bonds (distance) C4'-P energy: -120.545 bonds (distance) P-C4' energy: -112.057 flat angles C4'-P-C4' energy: -130.952 flat angles P-C4'-P energy: -57.025 tors. eta vs tors. theta energy: -129.880 Dist. restrs. and SS energy: 96.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -1271.448157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1271.448157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.862480 (E_RNA) where: Base-Base interactions energy: -850.451 where: short stacking energy: -400.868 Base-Backbone interact. energy: 0.401 local terms energy: -524.812091 where: bonds (distance) C4'-P energy: -118.245 bonds (distance) P-C4' energy: -112.428 flat angles C4'-P-C4' energy: -121.600 flat angles P-C4'-P energy: -71.916 tors. eta vs tors. theta energy: -100.624 Dist. restrs. and SS energy: 103.414 (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: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1177.985034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.985034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.481816 (E_RNA) where: Base-Base interactions energy: -823.687 where: short stacking energy: -375.886 Base-Backbone interact. energy: 6.115 local terms energy: -460.909346 where: bonds (distance) C4'-P energy: -112.428 bonds (distance) P-C4' energy: -114.988 flat angles C4'-P-C4' energy: -115.125 flat angles P-C4'-P energy: -44.586 tors. eta vs tors. theta energy: -73.781 Dist. restrs. and SS energy: 100.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2240.010545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.010545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.396875 (E_RNA) where: Base-Base interactions energy: -1561.939 where: short stacking energy: -708.649 Base-Backbone interact. energy: -3.847 local terms energy: -758.610558 where: bonds (distance) C4'-P energy: -137.866 bonds (distance) P-C4' energy: -152.994 flat angles C4'-P-C4' energy: -150.809 flat angles P-C4'-P energy: -104.287 tors. eta vs tors. theta energy: -212.655 Dist. restrs. and SS energy: 84.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -2178.099021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.099021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.081587 (E_RNA) where: Base-Base interactions energy: -1524.137 where: short stacking energy: -678.562 Base-Backbone interact. energy: -1.156 local terms energy: -732.788109 where: bonds (distance) C4'-P energy: -135.364 bonds (distance) P-C4' energy: -137.797 flat angles C4'-P-C4' energy: -154.817 flat angles P-C4'-P energy: -104.449 tors. eta vs tors. theta energy: -200.361 Dist. restrs. and SS energy: 79.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -2019.725551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.725551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.276313 (E_RNA) where: Base-Base interactions energy: -1440.225 where: short stacking energy: -627.837 Base-Backbone interact. energy: -3.219 local terms energy: -656.832821 where: bonds (distance) C4'-P energy: -118.736 bonds (distance) P-C4' energy: -129.815 flat angles C4'-P-C4' energy: -127.129 flat angles P-C4'-P energy: -99.850 tors. eta vs tors. theta energy: -181.303 Dist. restrs. and SS energy: 80.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -1827.214716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.214716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.717825 (E_RNA) where: Base-Base interactions energy: -1292.584 where: short stacking energy: -605.755 Base-Backbone interact. energy: 3.970 local terms energy: -626.103854 where: bonds (distance) C4'-P energy: -127.143 bonds (distance) P-C4' energy: -109.025 flat angles C4'-P-C4' energy: -139.511 flat angles P-C4'-P energy: -83.494 tors. eta vs tors. theta energy: -166.930 Dist. restrs. and SS energy: 87.503 (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: 2 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -1715.190786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.190786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.201644 (E_RNA) where: Base-Base interactions energy: -1209.695 where: short stacking energy: -543.423 Base-Backbone interact. energy: 5.625 local terms energy: -603.131580 where: bonds (distance) C4'-P energy: -113.847 bonds (distance) P-C4' energy: -127.626 flat angles C4'-P-C4' energy: -146.972 flat angles P-C4'-P energy: -67.353 tors. eta vs tors. theta energy: -147.334 Dist. restrs. and SS energy: 92.011 (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: 451 Temperature: 1.221429 Total energy: -1642.489460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.489460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.075286 (E_RNA) where: Base-Base interactions energy: -1161.757 where: short stacking energy: -491.175 Base-Backbone interact. energy: -6.404 local terms energy: -560.913863 where: bonds (distance) C4'-P energy: -123.783 bonds (distance) P-C4' energy: -121.604 flat angles C4'-P-C4' energy: -107.077 flat angles P-C4'-P energy: -66.213 tors. eta vs tors. theta energy: -142.237 Dist. restrs. and SS energy: 86.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -1339.746590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.746590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1421.244530 (E_RNA) where: Base-Base interactions energy: -939.330 where: short stacking energy: -445.593 Base-Backbone interact. energy: 3.725 local terms energy: -485.640166 where: bonds (distance) C4'-P energy: -88.633 bonds (distance) P-C4' energy: -101.370 flat angles C4'-P-C4' energy: -116.001 flat angles P-C4'-P energy: -76.037 tors. eta vs tors. theta energy: -103.599 Dist. restrs. and SS energy: 81.498 (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: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1120.705505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.705505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1230.223322 (E_RNA) where: Base-Base interactions energy: -788.894 where: short stacking energy: -349.055 Base-Backbone interact. energy: -0.352 local terms energy: -440.977812 where: bonds (distance) C4'-P energy: -122.094 bonds (distance) P-C4' energy: -112.335 flat angles C4'-P-C4' energy: -79.004 flat angles P-C4'-P energy: -51.939 tors. eta vs tors. theta energy: -75.605 Dist. restrs. and SS energy: 109.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2237.746394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.746394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.908648 (E_RNA) where: Base-Base interactions energy: -1573.815 where: short stacking energy: -697.298 Base-Backbone interact. energy: -2.341 local terms energy: -746.753287 where: bonds (distance) C4'-P energy: -135.857 bonds (distance) P-C4' energy: -152.311 flat angles C4'-P-C4' energy: -146.053 flat angles P-C4'-P energy: -107.096 tors. eta vs tors. theta energy: -205.437 Dist. restrs. and SS energy: 85.162 (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: 7 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -2158.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.229437 (E_RNA) where: Base-Base interactions energy: -1549.590 where: short stacking energy: -675.522 Base-Backbone interact. energy: -1.771 local terms energy: -690.868389 where: bonds (distance) C4'-P energy: -135.383 bonds (distance) P-C4' energy: -135.433 flat angles C4'-P-C4' energy: -147.099 flat angles P-C4'-P energy: -75.242 tors. eta vs tors. theta energy: -197.711 Dist. restrs. and SS energy: 83.572 (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: 6 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -1988.078079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.078079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.373449 (E_RNA) where: Base-Base interactions energy: -1419.071 where: short stacking energy: -645.830 Base-Backbone interact. energy: -2.603 local terms energy: -651.699618 where: bonds (distance) C4'-P energy: -108.991 bonds (distance) P-C4' energy: -131.580 flat angles C4'-P-C4' energy: -152.390 flat angles P-C4'-P energy: -83.769 tors. eta vs tors. theta energy: -174.968 Dist. restrs. and SS energy: 85.295 (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: 5 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -1796.246074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.246074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.871901 (E_RNA) where: Base-Base interactions energy: -1250.718 where: short stacking energy: -583.106 Base-Backbone interact. energy: -3.396 local terms energy: -637.758667 where: bonds (distance) C4'-P energy: -104.510 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -152.582 flat angles P-C4'-P energy: -90.117 tors. eta vs tors. theta energy: -157.217 Dist. restrs. and SS energy: 95.626 (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: 2 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -1685.522464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.522464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.587731 (E_RNA) where: Base-Base interactions energy: -1190.856 where: short stacking energy: -536.679 Base-Backbone interact. energy: 2.788 local terms energy: -593.520038 where: bonds (distance) C4'-P energy: -111.386 bonds (distance) P-C4' energy: -127.750 flat angles C4'-P-C4' energy: -118.190 flat angles P-C4'-P energy: -75.668 tors. eta vs tors. theta energy: -160.526 Dist. restrs. and SS energy: 96.065 (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: 8 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -1580.089952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.089952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.661967 (E_RNA) where: Base-Base interactions energy: -1103.021 where: short stacking energy: -465.994 Base-Backbone interact. energy: 3.260 local terms energy: -572.901504 where: bonds (distance) C4'-P energy: -101.811 bonds (distance) P-C4' energy: -120.317 flat angles C4'-P-C4' energy: -138.512 flat angles P-C4'-P energy: -77.826 tors. eta vs tors. theta energy: -134.436 Dist. restrs. and SS energy: 92.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -1285.201159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.201159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.061458 (E_RNA) where: Base-Base interactions energy: -874.227 where: short stacking energy: -404.351 Base-Backbone interact. energy: -0.544 local terms energy: -508.289720 where: bonds (distance) C4'-P energy: -100.816 bonds (distance) P-C4' energy: -115.130 flat angles C4'-P-C4' energy: -122.927 flat angles P-C4'-P energy: -71.289 tors. eta vs tors. theta energy: -98.127 Dist. restrs. and SS energy: 97.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1052.575953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.575953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.270179 (E_RNA) where: Base-Base interactions energy: -726.895 where: short stacking energy: -306.634 Base-Backbone interact. energy: -2.048 local terms energy: -432.326914 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -116.506 flat angles C4'-P-C4' energy: -86.608 flat angles P-C4'-P energy: -55.893 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 108.694 (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: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2285.717033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.717033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.206312 (E_RNA) where: Base-Base interactions energy: -1620.942 where: short stacking energy: -700.511 Base-Backbone interact. energy: -2.500 local terms energy: -743.764440 where: bonds (distance) C4'-P energy: -140.403 bonds (distance) P-C4' energy: -144.771 flat angles C4'-P-C4' energy: -150.460 flat angles P-C4'-P energy: -99.107 tors. eta vs tors. theta energy: -209.024 Dist. restrs. and SS energy: 81.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -2176.120047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.120047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.557399 (E_RNA) where: Base-Base interactions energy: -1516.577 where: short stacking energy: -676.378 Base-Backbone interact. energy: -3.399 local terms energy: -739.580822 where: bonds (distance) C4'-P energy: -147.961 bonds (distance) P-C4' energy: -139.627 flat angles C4'-P-C4' energy: -165.537 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -198.959 Dist. restrs. and SS energy: 83.437 (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: 6 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -1965.909843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.909843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.185739 (E_RNA) where: Base-Base interactions energy: -1395.590 where: short stacking energy: -632.184 Base-Backbone interact. energy: -0.981 local terms energy: -651.614394 where: bonds (distance) C4'-P energy: -115.612 bonds (distance) P-C4' energy: -133.027 flat angles C4'-P-C4' energy: -139.909 flat angles P-C4'-P energy: -89.373 tors. eta vs tors. theta energy: -173.693 Dist. restrs. and SS energy: 82.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -1800.755680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.755680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.697180 (E_RNA) where: Base-Base interactions energy: -1259.149 where: short stacking energy: -568.953 Base-Backbone interact. energy: 3.978 local terms energy: -625.526791 where: bonds (distance) C4'-P energy: -106.791 bonds (distance) P-C4' energy: -121.830 flat angles C4'-P-C4' energy: -141.223 flat angles P-C4'-P energy: -86.002 tors. eta vs tors. theta energy: -169.680 Dist. restrs. and SS energy: 79.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -1715.942202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.942202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.154309 (E_RNA) where: Base-Base interactions energy: -1180.316 where: short stacking energy: -558.655 Base-Backbone interact. energy: 4.843 local terms energy: -622.680978 where: bonds (distance) C4'-P energy: -129.317 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -125.734 flat angles P-C4'-P energy: -82.699 tors. eta vs tors. theta energy: -155.567 Dist. restrs. and SS energy: 82.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -1601.317065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.317065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.042340 (E_RNA) where: Base-Base interactions energy: -1130.789 where: short stacking energy: -488.905 Base-Backbone interact. energy: -1.187 local terms energy: -560.066751 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -113.564 flat angles C4'-P-C4' energy: -121.897 flat angles P-C4'-P energy: -61.894 tors. eta vs tors. theta energy: -131.508 Dist. restrs. and SS energy: 90.725 (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: 4 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -1313.705505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.705505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.088774 (E_RNA) where: Base-Base interactions energy: -923.768 where: short stacking energy: -433.045 Base-Backbone interact. energy: 2.975 local terms energy: -479.296020 where: bonds (distance) C4'-P energy: -99.911 bonds (distance) P-C4' energy: -84.812 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -80.637 tors. eta vs tors. theta energy: -83.960 Dist. restrs. and SS energy: 86.383 (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: 453 Temperature: 1.350000 Total energy: -1086.551761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.551761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.253601 (E_RNA) where: Base-Base interactions energy: -787.982 where: short stacking energy: -347.571 Base-Backbone interact. energy: 0.424 local terms energy: -419.695082 where: bonds (distance) C4'-P energy: -113.899 bonds (distance) P-C4' energy: -106.466 flat angles C4'-P-C4' energy: -82.457 flat angles P-C4'-P energy: -49.114 tors. eta vs tors. theta energy: -67.759 Dist. restrs. and SS energy: 120.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2282.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.817830 (E_RNA) where: Base-Base interactions energy: -1604.961 where: short stacking energy: -728.806 Base-Backbone interact. energy: -0.750 local terms energy: -760.106768 where: bonds (distance) C4'-P energy: -141.291 bonds (distance) P-C4' energy: -154.455 flat angles C4'-P-C4' energy: -154.104 flat angles P-C4'-P energy: -97.938 tors. eta vs tors. theta energy: -212.318 Dist. restrs. and SS energy: 82.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -2191.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.086989 (E_RNA) where: Base-Base interactions energy: -1535.003 where: short stacking energy: -688.746 Base-Backbone interact. energy: -3.887 local terms energy: -735.196706 where: bonds (distance) C4'-P energy: -129.396 bonds (distance) P-C4' energy: -147.492 flat angles C4'-P-C4' energy: -146.901 flat angles P-C4'-P energy: -104.261 tors. eta vs tors. theta energy: -207.147 Dist. restrs. and SS energy: 82.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -1982.732534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.732534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.934822 (E_RNA) where: Base-Base interactions energy: -1385.842 where: short stacking energy: -624.889 Base-Backbone interact. energy: -2.473 local terms energy: -668.620211 where: bonds (distance) C4'-P energy: -139.340 bonds (distance) P-C4' energy: -114.414 flat angles C4'-P-C4' energy: -141.668 flat angles P-C4'-P energy: -101.239 tors. eta vs tors. theta energy: -171.959 Dist. restrs. and SS energy: 74.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -1823.908889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.908889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.501004 (E_RNA) where: Base-Base interactions energy: -1262.513 where: short stacking energy: -563.787 Base-Backbone interact. energy: 0.286 local terms energy: -644.273382 where: bonds (distance) C4'-P energy: -131.322 bonds (distance) P-C4' energy: -124.167 flat angles C4'-P-C4' energy: -133.685 flat angles P-C4'-P energy: -89.902 tors. eta vs tors. theta energy: -165.199 Dist. restrs. and SS energy: 82.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -1714.248664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.248664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.606903 (E_RNA) where: Base-Base interactions energy: -1210.940 where: short stacking energy: -548.998 Base-Backbone interact. energy: 1.933 local terms energy: -591.600645 where: bonds (distance) C4'-P energy: -118.120 bonds (distance) P-C4' energy: -111.523 flat angles C4'-P-C4' energy: -140.312 flat angles P-C4'-P energy: -65.467 tors. eta vs tors. theta energy: -156.178 Dist. restrs. and SS energy: 86.358 (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: 8 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -1583.725343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.725343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.143999 (E_RNA) where: Base-Base interactions energy: -1131.398 where: short stacking energy: -504.459 Base-Backbone interact. energy: -0.623 local terms energy: -549.123174 where: bonds (distance) C4'-P energy: -118.566 bonds (distance) P-C4' energy: -114.951 flat angles C4'-P-C4' energy: -111.831 flat angles P-C4'-P energy: -64.745 tors. eta vs tors. theta energy: -139.030 Dist. restrs. and SS energy: 97.419 (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: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -1297.012198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.012198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.156788 (E_RNA) where: Base-Base interactions energy: -864.621 where: short stacking energy: -375.999 Base-Backbone interact. energy: -3.134 local terms energy: -518.402140 where: bonds (distance) C4'-P energy: -112.460 bonds (distance) P-C4' energy: -126.751 flat angles C4'-P-C4' energy: -114.055 flat angles P-C4'-P energy: -63.055 tors. eta vs tors. theta energy: -102.081 Dist. restrs. and SS energy: 89.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1086.213875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.213875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.336857 (E_RNA) where: Base-Base interactions energy: -761.453 where: short stacking energy: -342.413 Base-Backbone interact. energy: 2.304 local terms energy: -446.187556 where: bonds (distance) C4'-P energy: -105.917 bonds (distance) P-C4' energy: -120.496 flat angles C4'-P-C4' energy: -96.956 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 119.123 (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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2256.550965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.550965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.281060 (E_RNA) where: Base-Base interactions energy: -1571.423 where: short stacking energy: -737.345 Base-Backbone interact. energy: 0.178 local terms energy: -772.035885 where: bonds (distance) C4'-P energy: -138.731 bonds (distance) P-C4' energy: -146.292 flat angles C4'-P-C4' energy: -169.217 flat angles P-C4'-P energy: -106.787 tors. eta vs tors. theta energy: -211.009 Dist. restrs. and SS energy: 86.730 (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: 7 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -2169.279426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.279426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.406901 (E_RNA) where: Base-Base interactions energy: -1483.478 where: short stacking energy: -656.768 Base-Backbone interact. energy: -1.916 local terms energy: -756.012383 where: bonds (distance) C4'-P energy: -154.202 bonds (distance) P-C4' energy: -134.549 flat angles C4'-P-C4' energy: -154.954 flat angles P-C4'-P energy: -109.847 tors. eta vs tors. theta energy: -202.461 Dist. restrs. and SS energy: 72.127 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -1985.484170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.484170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.563448 (E_RNA) where: Base-Base interactions energy: -1411.647 where: short stacking energy: -620.188 Base-Backbone interact. energy: -2.764 local terms energy: -652.152052 where: bonds (distance) C4'-P energy: -130.491 bonds (distance) P-C4' energy: -137.760 flat angles C4'-P-C4' energy: -130.739 flat angles P-C4'-P energy: -84.798 tors. eta vs tors. theta energy: -168.364 Dist. restrs. and SS energy: 81.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -1858.405437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.864381 (E_RNA) where: Base-Base interactions energy: -1276.326 where: short stacking energy: -569.751 Base-Backbone interact. energy: 4.575 local terms energy: -661.113775 where: bonds (distance) C4'-P energy: -133.378 bonds (distance) P-C4' energy: -136.950 flat angles C4'-P-C4' energy: -120.552 flat angles P-C4'-P energy: -99.289 tors. eta vs tors. theta energy: -170.944 Dist. restrs. and SS energy: 74.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -1654.566899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.566899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.799260 (E_RNA) where: Base-Base interactions energy: -1134.376 where: short stacking energy: -515.747 Base-Backbone interact. energy: -1.963 local terms energy: -611.459811 where: bonds (distance) C4'-P energy: -122.782 bonds (distance) P-C4' energy: -114.405 flat angles C4'-P-C4' energy: -153.642 flat angles P-C4'-P energy: -78.865 tors. eta vs tors. theta energy: -141.766 Dist. restrs. and SS energy: 93.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -1666.485534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.485534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.450473 (E_RNA) where: Base-Base interactions energy: -1151.665 where: short stacking energy: -531.956 Base-Backbone interact. energy: 0.789 local terms energy: -601.574830 where: bonds (distance) C4'-P energy: -136.376 bonds (distance) P-C4' energy: -127.511 flat angles C4'-P-C4' energy: -134.300 flat angles P-C4'-P energy: -66.980 tors. eta vs tors. theta energy: -136.408 Dist. restrs. and SS energy: 85.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -1243.182148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1243.182148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.767201 (E_RNA) where: Base-Base interactions energy: -872.482 where: short stacking energy: -377.327 Base-Backbone interact. energy: -1.651 local terms energy: -483.634732 where: bonds (distance) C4'-P energy: -117.980 bonds (distance) P-C4' energy: -102.771 flat angles C4'-P-C4' energy: -114.844 flat angles P-C4'-P energy: -62.715 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 114.585 (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: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1101.240912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.240912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.872159 (E_RNA) where: Base-Base interactions energy: -794.325 where: short stacking energy: -346.320 Base-Backbone interact. energy: 1.169 local terms energy: -434.715721 where: bonds (distance) C4'-P energy: -92.588 bonds (distance) P-C4' energy: -123.357 flat angles C4'-P-C4' energy: -94.367 flat angles P-C4'-P energy: -60.307 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 126.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2220.188269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.188269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.896350 (E_RNA) where: Base-Base interactions energy: -1572.425 where: short stacking energy: -680.782 Base-Backbone interact. energy: -1.766 local terms energy: -731.704824 where: bonds (distance) C4'-P energy: -130.897 bonds (distance) P-C4' energy: -153.314 flat angles C4'-P-C4' energy: -147.615 flat angles P-C4'-P energy: -99.451 tors. eta vs tors. theta energy: -200.429 Dist. restrs. and SS energy: 85.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -2160.166232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.166232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.778773 (E_RNA) where: Base-Base interactions energy: -1491.670 where: short stacking energy: -666.547 Base-Backbone interact. energy: -1.621 local terms energy: -739.487684 where: bonds (distance) C4'-P energy: -142.672 bonds (distance) P-C4' energy: -129.583 flat angles C4'-P-C4' energy: -164.471 flat angles P-C4'-P energy: -111.547 tors. eta vs tors. theta energy: -191.215 Dist. restrs. and SS energy: 72.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -1979.587644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.587644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.421840 (E_RNA) where: Base-Base interactions energy: -1402.759 where: short stacking energy: -610.350 Base-Backbone interact. energy: -0.449 local terms energy: -653.213447 where: bonds (distance) C4'-P energy: -130.161 bonds (distance) P-C4' energy: -118.368 flat angles C4'-P-C4' energy: -137.138 flat angles P-C4'-P energy: -84.555 tors. eta vs tors. theta energy: -182.992 Dist. restrs. and SS energy: 76.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -1882.365625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.365625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.090452 (E_RNA) where: Base-Base interactions energy: -1314.427 where: short stacking energy: -604.182 Base-Backbone interact. energy: -1.356 local terms energy: -649.307623 where: bonds (distance) C4'-P energy: -128.864 bonds (distance) P-C4' energy: -132.310 flat angles C4'-P-C4' energy: -113.604 flat angles P-C4'-P energy: -101.776 tors. eta vs tors. theta energy: -172.755 Dist. restrs. and SS energy: 82.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -1688.808392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.808392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.390103 (E_RNA) where: Base-Base interactions energy: -1179.977 where: short stacking energy: -526.856 Base-Backbone interact. energy: 0.324 local terms energy: -598.737087 where: bonds (distance) C4'-P energy: -126.527 bonds (distance) P-C4' energy: -114.795 flat angles C4'-P-C4' energy: -140.430 flat angles P-C4'-P energy: -80.228 tors. eta vs tors. theta energy: -136.757 Dist. restrs. and SS energy: 89.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -1596.029426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.029426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.112749 (E_RNA) where: Base-Base interactions energy: -1116.722 where: short stacking energy: -488.434 Base-Backbone interact. energy: -2.253 local terms energy: -571.137641 where: bonds (distance) C4'-P energy: -116.127 bonds (distance) P-C4' energy: -112.562 flat angles C4'-P-C4' energy: -134.308 flat angles P-C4'-P energy: -77.031 tors. eta vs tors. theta energy: -131.110 Dist. restrs. and SS energy: 94.083 (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: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -1240.129164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1240.129164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.131960 (E_RNA) where: Base-Base interactions energy: -849.561 where: short stacking energy: -385.156 Base-Backbone interact. energy: 2.939 local terms energy: -492.510172 where: bonds (distance) C4'-P energy: -98.593 bonds (distance) P-C4' energy: -116.643 flat angles C4'-P-C4' energy: -121.162 flat angles P-C4'-P energy: -73.371 tors. eta vs tors. theta energy: -82.741 Dist. restrs. and SS energy: 99.003 (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: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1112.661419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.661419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.250305 (E_RNA) where: Base-Base interactions energy: -794.415 where: short stacking energy: -360.817 Base-Backbone interact. energy: -5.896 local terms energy: -452.938981 where: bonds (distance) C4'-P energy: -106.488 bonds (distance) P-C4' energy: -101.912 flat angles C4'-P-C4' energy: -129.307 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 140.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2267.588797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.588797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.524303 (E_RNA) where: Base-Base interactions energy: -1605.533 where: short stacking energy: -721.564 Base-Backbone interact. energy: -1.027 local terms energy: -743.963689 where: bonds (distance) C4'-P energy: -141.864 bonds (distance) P-C4' energy: -136.409 flat angles C4'-P-C4' energy: -168.905 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -210.821 Dist. restrs. and SS energy: 82.936 (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: 7 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -2146.917397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.917397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.524701 (E_RNA) where: Base-Base interactions energy: -1523.979 where: short stacking energy: -664.953 Base-Backbone interact. energy: 7.572 local terms energy: -705.117810 where: bonds (distance) C4'-P energy: -127.615 bonds (distance) P-C4' energy: -133.748 flat angles C4'-P-C4' energy: -157.036 flat angles P-C4'-P energy: -105.901 tors. eta vs tors. theta energy: -180.818 Dist. restrs. and SS energy: 74.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -1957.478564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.478564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.886530 (E_RNA) where: Base-Base interactions energy: -1378.685 where: short stacking energy: -623.631 Base-Backbone interact. energy: -1.297 local terms energy: -659.904137 where: bonds (distance) C4'-P energy: -135.563 bonds (distance) P-C4' energy: -127.444 flat angles C4'-P-C4' energy: -140.926 flat angles P-C4'-P energy: -91.460 tors. eta vs tors. theta energy: -164.510 Dist. restrs. and SS energy: 82.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -1863.402285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.402285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.401213 (E_RNA) where: Base-Base interactions energy: -1318.144 where: short stacking energy: -604.155 Base-Backbone interact. energy: 2.270 local terms energy: -630.527422 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -129.843 flat angles C4'-P-C4' energy: -133.927 flat angles P-C4'-P energy: -88.607 tors. eta vs tors. theta energy: -162.793 Dist. restrs. and SS energy: 82.999 (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: 8 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -1652.974746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.129062 (E_RNA) where: Base-Base interactions energy: -1182.209 where: short stacking energy: -503.899 Base-Backbone interact. energy: -1.100 local terms energy: -559.819895 where: bonds (distance) C4'-P energy: -110.631 bonds (distance) P-C4' energy: -114.805 flat angles C4'-P-C4' energy: -133.135 flat angles P-C4'-P energy: -70.870 tors. eta vs tors. theta energy: -130.378 Dist. restrs. and SS energy: 90.154 (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: 457 Temperature: 1.221429 Total energy: -1559.694315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.694315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.784169 (E_RNA) where: Base-Base interactions energy: -1053.555 where: short stacking energy: -461.337 Base-Backbone interact. energy: 1.549 local terms energy: -584.778133 where: bonds (distance) C4'-P energy: -134.268 bonds (distance) P-C4' energy: -110.234 flat angles C4'-P-C4' energy: -127.490 flat angles P-C4'-P energy: -79.166 tors. eta vs tors. theta energy: -133.620 Dist. restrs. and SS energy: 77.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -1277.243176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1277.243176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.096663 (E_RNA) where: Base-Base interactions energy: -905.365 where: short stacking energy: -439.354 Base-Backbone interact. energy: 6.090 local terms energy: -475.821254 where: bonds (distance) C4'-P energy: -116.301 bonds (distance) P-C4' energy: -115.796 flat angles C4'-P-C4' energy: -105.725 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 97.853 (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: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1045.813154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.813154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1170.484813 (E_RNA) where: Base-Base interactions energy: -714.636 where: short stacking energy: -340.259 Base-Backbone interact. energy: -1.471 local terms energy: -454.377521 where: bonds (distance) C4'-P energy: -110.857 bonds (distance) P-C4' energy: -126.824 flat angles C4'-P-C4' energy: -101.521 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 124.672 (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: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2251.381445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.381445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.237828 (E_RNA) where: Base-Base interactions energy: -1590.641 where: short stacking energy: -710.763 Base-Backbone interact. energy: -0.151 local terms energy: -743.445644 where: bonds (distance) C4'-P energy: -149.807 bonds (distance) P-C4' energy: -135.286 flat angles C4'-P-C4' energy: -154.245 flat angles P-C4'-P energy: -92.172 tors. eta vs tors. theta energy: -211.936 Dist. restrs. and SS energy: 82.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -2157.204487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.204487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.301776 (E_RNA) where: Base-Base interactions energy: -1523.525 where: short stacking energy: -668.623 Base-Backbone interact. energy: -2.511 local terms energy: -708.265588 where: bonds (distance) C4'-P energy: -134.842 bonds (distance) P-C4' energy: -133.556 flat angles C4'-P-C4' energy: -157.769 flat angles P-C4'-P energy: -86.965 tors. eta vs tors. theta energy: -195.133 Dist. restrs. and SS energy: 77.097 (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: 458 Temperature: 1.028571 Total energy: -1981.509761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.509761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.851566 (E_RNA) where: Base-Base interactions energy: -1406.934 where: short stacking energy: -607.400 Base-Backbone interact. energy: -0.055 local terms energy: -647.862302 where: bonds (distance) C4'-P energy: -125.669 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -151.968 flat angles P-C4'-P energy: -109.408 tors. eta vs tors. theta energy: -162.871 Dist. restrs. and SS energy: 73.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -1846.487448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.487448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.340571 (E_RNA) where: Base-Base interactions energy: -1296.664 where: short stacking energy: -578.668 Base-Backbone interact. energy: -2.597 local terms energy: -630.079570 where: bonds (distance) C4'-P energy: -126.439 bonds (distance) P-C4' energy: -115.628 flat angles C4'-P-C4' energy: -135.903 flat angles P-C4'-P energy: -87.892 tors. eta vs tors. theta energy: -164.217 Dist. restrs. and SS energy: 82.853 (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: 2 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -1637.968953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.968953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.727375 (E_RNA) where: Base-Base interactions energy: -1152.236 where: short stacking energy: -508.455 Base-Backbone interact. energy: -2.222 local terms energy: -565.269180 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -107.488 flat angles C4'-P-C4' energy: -130.571 flat angles P-C4'-P energy: -71.700 tors. eta vs tors. theta energy: -132.697 Dist. restrs. and SS energy: 81.758 (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: 8 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -1593.108270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.108270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.581071 (E_RNA) where: Base-Base interactions energy: -1095.736 where: short stacking energy: -487.674 Base-Backbone interact. energy: -3.014 local terms energy: -585.831244 where: bonds (distance) C4'-P energy: -127.881 bonds (distance) P-C4' energy: -122.332 flat angles C4'-P-C4' energy: -135.725 flat angles P-C4'-P energy: -62.696 tors. eta vs tors. theta energy: -137.197 Dist. restrs. and SS energy: 91.473 (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: 4 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -1226.215844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1226.215844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.807335 (E_RNA) where: Base-Base interactions energy: -850.260 where: short stacking energy: -383.502 Base-Backbone interact. energy: -2.185 local terms energy: -484.362721 where: bonds (distance) C4'-P energy: -108.500 bonds (distance) P-C4' energy: -98.478 flat angles C4'-P-C4' energy: -119.844 flat angles P-C4'-P energy: -72.233 tors. eta vs tors. theta energy: -85.309 Dist. restrs. and SS energy: 110.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1051.834380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.834380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.619459 (E_RNA) where: Base-Base interactions energy: -753.758 where: short stacking energy: -305.756 Base-Backbone interact. energy: 5.567 local terms energy: -413.428358 where: bonds (distance) C4'-P energy: -100.892 bonds (distance) P-C4' energy: -119.159 flat angles C4'-P-C4' energy: -99.262 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 109.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2276.903562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.903562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.468863 (E_RNA) where: Base-Base interactions energy: -1605.017 where: short stacking energy: -731.367 Base-Backbone interact. energy: -2.382 local terms energy: -744.069345 where: bonds (distance) C4'-P energy: -143.347 bonds (distance) P-C4' energy: -128.886 flat angles C4'-P-C4' energy: -156.600 flat angles P-C4'-P energy: -103.026 tors. eta vs tors. theta energy: -212.212 Dist. restrs. and SS energy: 74.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -2134.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.750647 (E_RNA) where: Base-Base interactions energy: -1494.541 where: short stacking energy: -673.130 Base-Backbone interact. energy: -2.167 local terms energy: -710.042314 where: bonds (distance) C4'-P energy: -120.232 bonds (distance) P-C4' energy: -138.120 flat angles C4'-P-C4' energy: -162.890 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -195.910 Dist. restrs. and SS energy: 71.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -1984.545224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.545224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.303115 (E_RNA) where: Base-Base interactions energy: -1381.266 where: short stacking energy: -624.523 Base-Backbone interact. energy: -3.111 local terms energy: -677.925513 where: bonds (distance) C4'-P energy: -111.487 bonds (distance) P-C4' energy: -151.020 flat angles C4'-P-C4' energy: -142.322 flat angles P-C4'-P energy: -102.114 tors. eta vs tors. theta energy: -170.981 Dist. restrs. and SS energy: 77.758 (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: 5 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -1887.399162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.399162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.260558 (E_RNA) where: Base-Base interactions energy: -1294.341 where: short stacking energy: -594.842 Base-Backbone interact. energy: 2.323 local terms energy: -676.242563 where: bonds (distance) C4'-P energy: -146.911 bonds (distance) P-C4' energy: -128.549 flat angles C4'-P-C4' energy: -147.197 flat angles P-C4'-P energy: -80.086 tors. eta vs tors. theta energy: -173.500 Dist. restrs. and SS energy: 80.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -1681.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.055934 (E_RNA) where: Base-Base interactions energy: -1152.733 where: short stacking energy: -523.298 Base-Backbone interact. energy: -1.766 local terms energy: -608.556555 where: bonds (distance) C4'-P energy: -131.462 bonds (distance) P-C4' energy: -119.319 flat angles C4'-P-C4' energy: -146.477 flat angles P-C4'-P energy: -81.800 tors. eta vs tors. theta energy: -129.499 Dist. restrs. and SS energy: 81.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -1578.708156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.708156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.057677 (E_RNA) where: Base-Base interactions energy: -1110.849 where: short stacking energy: -479.774 Base-Backbone interact. energy: -0.331 local terms energy: -562.877821 where: bonds (distance) C4'-P energy: -113.741 bonds (distance) P-C4' energy: -125.101 flat angles C4'-P-C4' energy: -119.956 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -142.045 Dist. restrs. and SS energy: 95.350 (S_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: 459 Temperature: 1.285714 Total energy: -1279.311591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.311591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.913171 (E_RNA) where: Base-Base interactions energy: -859.960 where: short stacking energy: -379.832 Base-Backbone interact. energy: -1.830 local terms energy: -524.123810 where: bonds (distance) C4'-P energy: -103.288 bonds (distance) P-C4' energy: -117.911 flat angles C4'-P-C4' energy: -118.526 flat angles P-C4'-P energy: -89.451 tors. eta vs tors. theta energy: -94.949 Dist. restrs. and SS energy: 106.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1070.026950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.026950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.836243 (E_RNA) where: Base-Base interactions energy: -748.677 where: short stacking energy: -351.399 Base-Backbone interact. energy: -1.566 local terms energy: -429.593288 where: bonds (distance) C4'-P energy: -95.666 bonds (distance) P-C4' energy: -99.755 flat angles C4'-P-C4' energy: -106.244 flat angles P-C4'-P energy: -58.344 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 109.809 (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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2282.788301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.788301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.362723 (E_RNA) where: Base-Base interactions energy: -1630.039 where: short stacking energy: -711.386 Base-Backbone interact. energy: -0.705 local terms energy: -733.619386 where: bonds (distance) C4'-P energy: -129.355 bonds (distance) P-C4' energy: -144.423 flat angles C4'-P-C4' energy: -153.105 flat angles P-C4'-P energy: -90.701 tors. eta vs tors. theta energy: -216.035 Dist. restrs. and SS energy: 81.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -2162.248172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.248172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.473171 (E_RNA) where: Base-Base interactions energy: -1510.588 where: short stacking energy: -672.009 Base-Backbone interact. energy: -2.040 local terms energy: -734.845853 where: bonds (distance) C4'-P energy: -142.038 bonds (distance) P-C4' energy: -147.844 flat angles C4'-P-C4' energy: -168.825 flat angles P-C4'-P energy: -74.481 tors. eta vs tors. theta energy: -201.657 Dist. restrs. and SS energy: 85.225 (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: 460 Temperature: 1.028571 Total energy: -2028.960473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.960473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.219984 (E_RNA) where: Base-Base interactions energy: -1423.127 where: short stacking energy: -629.381 Base-Backbone interact. energy: 0.984 local terms energy: -678.077250 where: bonds (distance) C4'-P energy: -112.766 bonds (distance) P-C4' energy: -145.979 flat angles C4'-P-C4' energy: -142.752 flat angles P-C4'-P energy: -87.568 tors. eta vs tors. theta energy: -189.013 Dist. restrs. and SS energy: 71.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -1913.754242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.754242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.634132 (E_RNA) where: Base-Base interactions energy: -1343.232 where: short stacking energy: -627.069 Base-Backbone interact. energy: 2.348 local terms energy: -655.749395 where: bonds (distance) C4'-P energy: -131.048 bonds (distance) P-C4' energy: -123.261 flat angles C4'-P-C4' energy: -127.780 flat angles P-C4'-P energy: -94.104 tors. eta vs tors. theta energy: -179.557 Dist. restrs. and SS energy: 82.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -1683.267410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.267410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.799612 (E_RNA) where: Base-Base interactions energy: -1198.856 where: short stacking energy: -531.365 Base-Backbone interact. energy: 1.721 local terms energy: -574.664613 where: bonds (distance) C4'-P energy: -111.766 bonds (distance) P-C4' energy: -122.502 flat angles C4'-P-C4' energy: -122.073 flat angles P-C4'-P energy: -75.270 tors. eta vs tors. theta energy: -143.053 Dist. restrs. and SS energy: 88.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -1613.774617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.774617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.635083 (E_RNA) where: Base-Base interactions energy: -1129.611 where: short stacking energy: -518.578 Base-Backbone interact. energy: -2.285 local terms energy: -587.738857 where: bonds (distance) C4'-P energy: -115.882 bonds (distance) P-C4' energy: -125.927 flat angles C4'-P-C4' energy: -117.798 flat angles P-C4'-P energy: -79.826 tors. eta vs tors. theta energy: -148.305 Dist. restrs. and SS energy: 105.860 (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: 4 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -1259.317254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.317254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.551615 (E_RNA) where: Base-Base interactions energy: -824.329 where: short stacking energy: -402.359 Base-Backbone interact. energy: 5.162 local terms energy: -531.384942 where: bonds (distance) C4'-P energy: -124.113 bonds (distance) P-C4' energy: -114.679 flat angles C4'-P-C4' energy: -123.391 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -103.450 Dist. restrs. and SS energy: 91.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1138.778323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.778323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1250.823926 (E_RNA) where: Base-Base interactions energy: -774.214 where: short stacking energy: -339.688 Base-Backbone interact. energy: 4.648 local terms energy: -481.258132 where: bonds (distance) C4'-P energy: -111.627 bonds (distance) P-C4' energy: -117.670 flat angles C4'-P-C4' energy: -115.023 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -74.856 Dist. restrs. and SS energy: 112.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2284.084902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.084902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.111159 (E_RNA) where: Base-Base interactions energy: -1595.375 where: short stacking energy: -694.227 Base-Backbone interact. energy: -1.706 local terms energy: -763.030637 where: bonds (distance) C4'-P energy: -145.323 bonds (distance) P-C4' energy: -136.625 flat angles C4'-P-C4' energy: -150.154 flat angles P-C4'-P energy: -112.750 tors. eta vs tors. theta energy: -218.180 Dist. restrs. and SS energy: 76.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -2190.788004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.788004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.261556 (E_RNA) where: Base-Base interactions energy: -1552.028 where: short stacking energy: -686.769 Base-Backbone interact. energy: 1.681 local terms energy: -718.914511 where: bonds (distance) C4'-P energy: -131.767 bonds (distance) P-C4' energy: -136.769 flat angles C4'-P-C4' energy: -157.466 flat angles P-C4'-P energy: -93.229 tors. eta vs tors. theta energy: -199.684 Dist. restrs. and SS energy: 78.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -1974.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.287129 (E_RNA) where: Base-Base interactions energy: -1377.152 where: short stacking energy: -607.052 Base-Backbone interact. energy: -2.684 local terms energy: -680.451431 where: bonds (distance) C4'-P energy: -134.666 bonds (distance) P-C4' energy: -135.944 flat angles C4'-P-C4' energy: -129.011 flat angles P-C4'-P energy: -107.331 tors. eta vs tors. theta energy: -173.500 Dist. restrs. and SS energy: 85.477 (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: 5 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -1914.135836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.135836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.868959 (E_RNA) where: Base-Base interactions energy: -1351.519 where: short stacking energy: -611.966 Base-Backbone interact. energy: 0.747 local terms energy: -644.096919 where: bonds (distance) C4'-P energy: -132.121 bonds (distance) P-C4' energy: -134.896 flat angles C4'-P-C4' energy: -131.398 flat angles P-C4'-P energy: -75.850 tors. eta vs tors. theta energy: -169.832 Dist. restrs. and SS energy: 80.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -1679.460239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.460239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.744349 (E_RNA) where: Base-Base interactions energy: -1163.244 where: short stacking energy: -523.345 Base-Backbone interact. energy: 0.585 local terms energy: -611.085175 where: bonds (distance) C4'-P energy: -103.482 bonds (distance) P-C4' energy: -130.332 flat angles C4'-P-C4' energy: -139.836 flat angles P-C4'-P energy: -90.289 tors. eta vs tors. theta energy: -147.145 Dist. restrs. and SS energy: 94.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -1559.347954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.347954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.373541 (E_RNA) where: Base-Base interactions energy: -1121.547 where: short stacking energy: -500.938 Base-Backbone interact. energy: 2.921 local terms energy: -533.747070 where: bonds (distance) C4'-P energy: -82.115 bonds (distance) P-C4' energy: -125.816 flat angles C4'-P-C4' energy: -118.237 flat angles P-C4'-P energy: -69.589 tors. eta vs tors. theta energy: -137.989 Dist. restrs. and SS energy: 93.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -1262.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.815161 (E_RNA) where: Base-Base interactions energy: -844.106 where: short stacking energy: -400.883 Base-Backbone interact. energy: 1.021 local terms energy: -514.730049 where: bonds (distance) C4'-P energy: -103.977 bonds (distance) P-C4' energy: -111.720 flat angles C4'-P-C4' energy: -136.295 flat angles P-C4'-P energy: -71.093 tors. eta vs tors. theta energy: -91.645 Dist. restrs. and SS energy: 95.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1222.390247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.390247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.495889 (E_RNA) where: Base-Base interactions energy: -907.817 where: short stacking energy: -399.652 Base-Backbone interact. energy: -2.421 local terms energy: -440.258546 where: bonds (distance) C4'-P energy: -85.011 bonds (distance) P-C4' energy: -111.673 flat angles C4'-P-C4' energy: -99.383 flat angles P-C4'-P energy: -57.105 tors. eta vs tors. theta energy: -87.086 Dist. restrs. and SS energy: 128.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2272.390020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.390020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.168796 (E_RNA) where: Base-Base interactions energy: -1576.348 where: short stacking energy: -710.875 Base-Backbone interact. energy: -0.883 local terms energy: -770.938436 where: bonds (distance) C4'-P energy: -159.192 bonds (distance) P-C4' energy: -142.436 flat angles C4'-P-C4' energy: -159.050 flat angles P-C4'-P energy: -101.556 tors. eta vs tors. theta energy: -208.704 Dist. restrs. and SS energy: 75.779 (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: 7 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -2176.486524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.486524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.890852 (E_RNA) where: Base-Base interactions energy: -1515.111 where: short stacking energy: -680.432 Base-Backbone interact. energy: -2.570 local terms energy: -738.210019 where: bonds (distance) C4'-P energy: -148.758 bonds (distance) P-C4' energy: -140.828 flat angles C4'-P-C4' energy: -154.432 flat angles P-C4'-P energy: -90.996 tors. eta vs tors. theta energy: -203.196 Dist. restrs. and SS energy: 79.404 (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: 462 Temperature: 1.028571 Total energy: -1986.056784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.056784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.295846 (E_RNA) where: Base-Base interactions energy: -1413.678 where: short stacking energy: -637.484 Base-Backbone interact. energy: 4.547 local terms energy: -655.164940 where: bonds (distance) C4'-P energy: -128.583 bonds (distance) P-C4' energy: -121.335 flat angles C4'-P-C4' energy: -133.512 flat angles P-C4'-P energy: -91.008 tors. eta vs tors. theta energy: -180.726 Dist. restrs. and SS energy: 78.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -1903.363608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.363608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.681500 (E_RNA) where: Base-Base interactions energy: -1349.402 where: short stacking energy: -601.363 Base-Backbone interact. energy: -2.245 local terms energy: -636.034485 where: bonds (distance) C4'-P energy: -125.629 bonds (distance) P-C4' energy: -122.048 flat angles C4'-P-C4' energy: -139.361 flat angles P-C4'-P energy: -75.102 tors. eta vs tors. theta energy: -173.895 Dist. restrs. and SS energy: 84.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -1715.091648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.091648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.028371 (E_RNA) where: Base-Base interactions energy: -1188.011 where: short stacking energy: -517.256 Base-Backbone interact. energy: -1.906 local terms energy: -619.111740 where: bonds (distance) C4'-P energy: -137.421 bonds (distance) P-C4' energy: -128.319 flat angles C4'-P-C4' energy: -137.413 flat angles P-C4'-P energy: -76.194 tors. eta vs tors. theta energy: -139.764 Dist. restrs. and SS energy: 93.937 (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: 8 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -1528.798473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.798473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.142129 (E_RNA) where: Base-Base interactions energy: -1050.340 where: short stacking energy: -459.927 Base-Backbone interact. energy: -0.495 local terms energy: -571.306996 where: bonds (distance) C4'-P energy: -112.620 bonds (distance) P-C4' energy: -133.267 flat angles C4'-P-C4' energy: -127.979 flat angles P-C4'-P energy: -73.551 tors. eta vs tors. theta energy: -123.889 Dist. restrs. and SS energy: 93.344 (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: 4 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -1235.174035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.174035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.447057 (E_RNA) where: Base-Base interactions energy: -835.461 where: short stacking energy: -392.428 Base-Backbone interact. energy: -0.899 local terms energy: -498.087496 where: bonds (distance) C4'-P energy: -103.179 bonds (distance) P-C4' energy: -123.301 flat angles C4'-P-C4' energy: -126.995 flat angles P-C4'-P energy: -65.226 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 99.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1190.286642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1190.286642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.376142 (E_RNA) where: Base-Base interactions energy: -815.740 where: short stacking energy: -343.317 Base-Backbone interact. energy: 5.095 local terms energy: -494.730873 where: bonds (distance) C4'-P energy: -105.169 bonds (distance) P-C4' energy: -129.477 flat angles C4'-P-C4' energy: -101.490 flat angles P-C4'-P energy: -70.124 tors. eta vs tors. theta energy: -88.471 Dist. restrs. and SS energy: 115.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2253.210073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.210073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.987738 (E_RNA) where: Base-Base interactions energy: -1570.647 where: short stacking energy: -714.541 Base-Backbone interact. energy: -1.329 local terms energy: -758.012099 where: bonds (distance) C4'-P energy: -133.294 bonds (distance) P-C4' energy: -149.270 flat angles C4'-P-C4' energy: -164.566 flat angles P-C4'-P energy: -93.770 tors. eta vs tors. theta energy: -217.112 Dist. restrs. and SS energy: 76.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -2175.566693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.566693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.785946 (E_RNA) where: Base-Base interactions energy: -1527.417 where: short stacking energy: -681.279 Base-Backbone interact. energy: 1.755 local terms energy: -724.123660 where: bonds (distance) C4'-P energy: -140.634 bonds (distance) P-C4' energy: -138.434 flat angles C4'-P-C4' energy: -148.159 flat angles P-C4'-P energy: -100.237 tors. eta vs tors. theta energy: -196.659 Dist. restrs. and SS energy: 74.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -2019.040581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.040581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.473186 (E_RNA) where: Base-Base interactions energy: -1410.727 where: short stacking energy: -614.501 Base-Backbone interact. energy: -1.559 local terms energy: -678.187253 where: bonds (distance) C4'-P energy: -133.574 bonds (distance) P-C4' energy: -132.473 flat angles C4'-P-C4' energy: -143.429 flat angles P-C4'-P energy: -92.761 tors. eta vs tors. theta energy: -175.950 Dist. restrs. and SS energy: 71.433 (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: 5 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -1917.277281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.277281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.278467 (E_RNA) where: Base-Base interactions energy: -1364.479 where: short stacking energy: -644.936 Base-Backbone interact. energy: 2.593 local terms energy: -643.391728 where: bonds (distance) C4'-P energy: -116.198 bonds (distance) P-C4' energy: -110.250 flat angles C4'-P-C4' energy: -145.123 flat angles P-C4'-P energy: -97.664 tors. eta vs tors. theta energy: -174.157 Dist. restrs. and SS energy: 88.001 (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: 2 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -1713.898948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.898948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.707441 (E_RNA) where: Base-Base interactions energy: -1209.485 where: short stacking energy: -520.908 Base-Backbone interact. energy: -0.580 local terms energy: -587.641723 where: bonds (distance) C4'-P energy: -119.200 bonds (distance) P-C4' energy: -134.572 flat angles C4'-P-C4' energy: -132.164 flat angles P-C4'-P energy: -68.029 tors. eta vs tors. theta energy: -133.678 Dist. restrs. and SS energy: 83.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -1606.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.949029 (E_RNA) where: Base-Base interactions energy: -1134.022 where: short stacking energy: -495.584 Base-Backbone interact. energy: -0.930 local terms energy: -565.997266 where: bonds (distance) C4'-P energy: -125.726 bonds (distance) P-C4' energy: -119.336 flat angles C4'-P-C4' energy: -116.371 flat angles P-C4'-P energy: -70.085 tors. eta vs tors. theta energy: -134.479 Dist. restrs. and SS energy: 94.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -1242.264901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1242.264901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.511692 (E_RNA) where: Base-Base interactions energy: -840.591 where: short stacking energy: -405.339 Base-Backbone interact. energy: -5.965 local terms energy: -503.954945 where: bonds (distance) C4'-P energy: -120.938 bonds (distance) P-C4' energy: -114.639 flat angles C4'-P-C4' energy: -109.238 flat angles P-C4'-P energy: -60.182 tors. eta vs tors. theta energy: -98.958 Dist. restrs. and SS energy: 108.247 (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: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1248.396717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1248.396717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.617858 (E_RNA) where: Base-Base interactions energy: -863.922 where: short stacking energy: -355.338 Base-Backbone interact. energy: 0.699 local terms energy: -488.395201 where: bonds (distance) C4'-P energy: -120.257 bonds (distance) P-C4' energy: -94.705 flat angles C4'-P-C4' energy: -117.085 flat angles P-C4'-P energy: -71.260 tors. eta vs tors. theta energy: -85.089 Dist. restrs. and SS energy: 103.221 (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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2260.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.911146 (E_RNA) where: Base-Base interactions energy: -1576.969 where: short stacking energy: -710.785 Base-Backbone interact. energy: -1.388 local terms energy: -760.553803 where: bonds (distance) C4'-P energy: -149.695 bonds (distance) P-C4' energy: -149.921 flat angles C4'-P-C4' energy: -147.382 flat angles P-C4'-P energy: -97.560 tors. eta vs tors. theta energy: -215.996 Dist. restrs. and SS energy: 77.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -2132.705032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.705032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.564286 (E_RNA) where: Base-Base interactions energy: -1491.429 where: short stacking energy: -680.017 Base-Backbone interact. energy: -0.517 local terms energy: -723.618239 where: bonds (distance) C4'-P energy: -137.228 bonds (distance) P-C4' energy: -134.702 flat angles C4'-P-C4' energy: -147.888 flat angles P-C4'-P energy: -110.595 tors. eta vs tors. theta energy: -193.206 Dist. restrs. and SS energy: 82.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -1993.297724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.297724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.061915 (E_RNA) where: Base-Base interactions energy: -1404.579 where: short stacking energy: -591.736 Base-Backbone interact. energy: -3.799 local terms energy: -661.683800 where: bonds (distance) C4'-P energy: -108.539 bonds (distance) P-C4' energy: -137.462 flat angles C4'-P-C4' energy: -145.480 flat angles P-C4'-P energy: -99.665 tors. eta vs tors. theta energy: -170.538 Dist. restrs. and SS energy: 76.764 (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: 5 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -1920.371104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.371104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.777370 (E_RNA) where: Base-Base interactions energy: -1373.152 where: short stacking energy: -614.708 Base-Backbone interact. energy: -0.537 local terms energy: -624.088374 where: bonds (distance) C4'-P energy: -123.682 bonds (distance) P-C4' energy: -133.173 flat angles C4'-P-C4' energy: -128.464 flat angles P-C4'-P energy: -72.716 tors. eta vs tors. theta energy: -166.053 Dist. restrs. and SS energy: 77.406 (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: 2 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -1697.982626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.982626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.713756 (E_RNA) where: Base-Base interactions energy: -1201.823 where: short stacking energy: -525.402 Base-Backbone interact. energy: 3.208 local terms energy: -592.099062 where: bonds (distance) C4'-P energy: -119.235 bonds (distance) P-C4' energy: -132.536 flat angles C4'-P-C4' energy: -134.923 flat angles P-C4'-P energy: -68.142 tors. eta vs tors. theta energy: -137.263 Dist. restrs. and SS energy: 92.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -1590.706152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.706152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.889818 (E_RNA) where: Base-Base interactions energy: -1075.894 where: short stacking energy: -491.566 Base-Backbone interact. energy: 1.928 local terms energy: -605.923344 where: bonds (distance) C4'-P energy: -131.797 bonds (distance) P-C4' energy: -133.909 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -91.285 tors. eta vs tors. theta energy: -127.047 Dist. restrs. and SS energy: 89.184 (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: 3 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -1341.777307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.777307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.791658 (E_RNA) where: Base-Base interactions energy: -944.107 where: short stacking energy: -391.615 Base-Backbone interact. energy: -2.756 local terms energy: -504.928993 where: bonds (distance) C4'-P energy: -101.806 bonds (distance) P-C4' energy: -124.789 flat angles C4'-P-C4' energy: -106.402 flat angles P-C4'-P energy: -72.429 tors. eta vs tors. theta energy: -99.503 Dist. restrs. and SS energy: 110.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1214.920195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.920195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.841239 (E_RNA) where: Base-Base interactions energy: -826.373 where: short stacking energy: -377.139 Base-Backbone interact. energy: 4.637 local terms energy: -486.105671 where: bonds (distance) C4'-P energy: -110.118 bonds (distance) P-C4' energy: -105.346 flat angles C4'-P-C4' energy: -113.016 flat angles P-C4'-P energy: -52.717 tors. eta vs tors. theta energy: -104.908 Dist. restrs. and SS energy: 92.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2278.646166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.646166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.622105 (E_RNA) where: Base-Base interactions energy: -1594.783 where: short stacking energy: -722.985 Base-Backbone interact. energy: -1.193 local terms energy: -760.645850 where: bonds (distance) C4'-P energy: -134.734 bonds (distance) P-C4' energy: -144.344 flat angles C4'-P-C4' energy: -165.248 flat angles P-C4'-P energy: -97.496 tors. eta vs tors. theta energy: -218.824 Dist. restrs. and SS energy: 77.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -2153.211222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.211222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.790001 (E_RNA) where: Base-Base interactions energy: -1508.802 where: short stacking energy: -658.469 Base-Backbone interact. energy: -2.679 local terms energy: -721.309391 where: bonds (distance) C4'-P energy: -147.859 bonds (distance) P-C4' energy: -144.004 flat angles C4'-P-C4' energy: -142.949 flat angles P-C4'-P energy: -87.123 tors. eta vs tors. theta energy: -199.375 Dist. restrs. and SS energy: 79.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -2002.062241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.062241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.478184 (E_RNA) where: Base-Base interactions energy: -1414.472 where: short stacking energy: -634.062 Base-Backbone interact. energy: -1.264 local terms energy: -660.742289 where: bonds (distance) C4'-P energy: -128.896 bonds (distance) P-C4' energy: -113.334 flat angles C4'-P-C4' energy: -148.563 flat angles P-C4'-P energy: -96.259 tors. eta vs tors. theta energy: -173.691 Dist. restrs. and SS energy: 74.416 (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: 5 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -1934.620475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.620475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.625551 (E_RNA) where: Base-Base interactions energy: -1346.603 where: short stacking energy: -576.631 Base-Backbone interact. energy: -1.864 local terms energy: -653.157887 where: bonds (distance) C4'-P energy: -128.755 bonds (distance) P-C4' energy: -119.647 flat angles C4'-P-C4' energy: -145.260 flat angles P-C4'-P energy: -94.739 tors. eta vs tors. theta energy: -164.757 Dist. restrs. and SS energy: 67.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -1709.159958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.159958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.010089 (E_RNA) where: Base-Base interactions energy: -1215.949 where: short stacking energy: -534.093 Base-Backbone interact. energy: 3.054 local terms energy: -585.115137 where: bonds (distance) C4'-P energy: -111.431 bonds (distance) P-C4' energy: -139.169 flat angles C4'-P-C4' energy: -115.325 flat angles P-C4'-P energy: -80.206 tors. eta vs tors. theta energy: -138.986 Dist. restrs. and SS energy: 88.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -1565.807386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.807386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.207753 (E_RNA) where: Base-Base interactions energy: -1099.292 where: short stacking energy: -503.664 Base-Backbone interact. energy: 0.196 local terms energy: -559.112088 where: bonds (distance) C4'-P energy: -111.623 bonds (distance) P-C4' energy: -123.900 flat angles C4'-P-C4' energy: -122.864 flat angles P-C4'-P energy: -68.628 tors. eta vs tors. theta energy: -132.098 Dist. restrs. and SS energy: 92.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -1333.648987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.648987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.027339 (E_RNA) where: Base-Base interactions energy: -927.278 where: short stacking energy: -426.141 Base-Backbone interact. energy: 0.669 local terms energy: -526.418370 where: bonds (distance) C4'-P energy: -112.918 bonds (distance) P-C4' energy: -116.317 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -64.224 tors. eta vs tors. theta energy: -118.306 Dist. restrs. and SS energy: 119.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1178.147243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.147243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.317368 (E_RNA) where: Base-Base interactions energy: -774.238 where: short stacking energy: -336.183 Base-Backbone interact. energy: -0.729 local terms energy: -500.350307 where: bonds (distance) C4'-P energy: -119.174 bonds (distance) P-C4' energy: -119.311 flat angles C4'-P-C4' energy: -102.907 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -95.241 Dist. restrs. and SS energy: 97.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2279.071189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.071189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.898342 (E_RNA) where: Base-Base interactions energy: -1596.403 where: short stacking energy: -745.813 Base-Backbone interact. energy: -1.315 local terms energy: -762.179931 where: bonds (distance) C4'-P energy: -139.012 bonds (distance) P-C4' energy: -138.271 flat angles C4'-P-C4' energy: -158.092 flat angles P-C4'-P energy: -109.802 tors. eta vs tors. theta energy: -217.004 Dist. restrs. and SS energy: 80.827 (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: 7 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -2172.882359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.882359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.197234 (E_RNA) where: Base-Base interactions energy: -1537.195 where: short stacking energy: -680.195 Base-Backbone interact. energy: -1.628 local terms energy: -707.373692 where: bonds (distance) C4'-P energy: -137.071 bonds (distance) P-C4' energy: -139.310 flat angles C4'-P-C4' energy: -142.990 flat angles P-C4'-P energy: -91.304 tors. eta vs tors. theta energy: -196.699 Dist. restrs. and SS energy: 73.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -1955.191131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.191131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.085963 (E_RNA) where: Base-Base interactions energy: -1346.485 where: short stacking energy: -574.728 Base-Backbone interact. energy: -1.573 local terms energy: -681.028722 where: bonds (distance) C4'-P energy: -134.362 bonds (distance) P-C4' energy: -136.227 flat angles C4'-P-C4' energy: -153.483 flat angles P-C4'-P energy: -86.853 tors. eta vs tors. theta energy: -170.104 Dist. restrs. and SS energy: 73.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -1915.921977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.921977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.241865 (E_RNA) where: Base-Base interactions energy: -1344.924 where: short stacking energy: -580.618 Base-Backbone interact. energy: 1.472 local terms energy: -644.790544 where: bonds (distance) C4'-P energy: -136.717 bonds (distance) P-C4' energy: -131.609 flat angles C4'-P-C4' energy: -127.304 flat angles P-C4'-P energy: -79.603 tors. eta vs tors. theta energy: -169.557 Dist. restrs. and SS energy: 72.320 (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: 2 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -1701.665995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.665995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.606003 (E_RNA) where: Base-Base interactions energy: -1196.514 where: short stacking energy: -521.686 Base-Backbone interact. energy: -0.628 local terms energy: -590.463740 where: bonds (distance) C4'-P energy: -102.023 bonds (distance) P-C4' energy: -124.864 flat angles C4'-P-C4' energy: -143.269 flat angles P-C4'-P energy: -73.812 tors. eta vs tors. theta energy: -146.496 Dist. restrs. and SS energy: 85.940 (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: 8 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -1605.451346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.451346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.017982 (E_RNA) where: Base-Base interactions energy: -1107.396 where: short stacking energy: -471.490 Base-Backbone interact. energy: -2.561 local terms energy: -591.060538 where: bonds (distance) C4'-P energy: -105.386 bonds (distance) P-C4' energy: -138.839 flat angles C4'-P-C4' energy: -137.535 flat angles P-C4'-P energy: -76.526 tors. eta vs tors. theta energy: -132.774 Dist. restrs. and SS energy: 95.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -1329.859135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.859135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.927204 (E_RNA) where: Base-Base interactions energy: -921.910 where: short stacking energy: -433.164 Base-Backbone interact. energy: -2.207 local terms energy: -515.809778 where: bonds (distance) C4'-P energy: -118.935 bonds (distance) P-C4' energy: -113.700 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -76.208 tors. eta vs tors. theta energy: -94.421 Dist. restrs. and SS energy: 110.068 (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: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1192.990295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1192.990295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.512301 (E_RNA) where: Base-Base interactions energy: -820.603 where: short stacking energy: -369.479 Base-Backbone interact. energy: -0.106 local terms energy: -460.803238 where: bonds (distance) C4'-P energy: -112.495 bonds (distance) P-C4' energy: -115.695 flat angles C4'-P-C4' energy: -105.825 flat angles P-C4'-P energy: -51.902 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 88.522 (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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2270.779651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.779651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.305007 (E_RNA) where: Base-Base interactions energy: -1604.281 where: short stacking energy: -719.074 Base-Backbone interact. energy: -0.515 local terms energy: -749.509172 where: bonds (distance) C4'-P energy: -129.014 bonds (distance) P-C4' energy: -148.313 flat angles C4'-P-C4' energy: -142.995 flat angles P-C4'-P energy: -106.393 tors. eta vs tors. theta energy: -222.794 Dist. restrs. and SS energy: 83.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -2147.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.508156 (E_RNA) where: Base-Base interactions energy: -1489.681 where: short stacking energy: -671.907 Base-Backbone interact. energy: -0.042 local terms energy: -731.784955 where: bonds (distance) C4'-P energy: -134.370 bonds (distance) P-C4' energy: -148.369 flat angles C4'-P-C4' energy: -152.491 flat angles P-C4'-P energy: -99.609 tors. eta vs tors. theta energy: -196.945 Dist. restrs. and SS energy: 74.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -1968.721942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.721942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.936588 (E_RNA) where: Base-Base interactions energy: -1375.076 where: short stacking energy: -603.945 Base-Backbone interact. energy: -1.527 local terms energy: -668.333522 where: bonds (distance) C4'-P energy: -125.585 bonds (distance) P-C4' energy: -126.505 flat angles C4'-P-C4' energy: -143.744 flat angles P-C4'-P energy: -103.938 tors. eta vs tors. theta energy: -168.561 Dist. restrs. and SS energy: 76.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -1832.551630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.551630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.483492 (E_RNA) where: Base-Base interactions energy: -1268.969 where: short stacking energy: -546.574 Base-Backbone interact. energy: -1.847 local terms energy: -639.667102 where: bonds (distance) C4'-P energy: -126.096 bonds (distance) P-C4' energy: -144.136 flat angles C4'-P-C4' energy: -135.168 flat angles P-C4'-P energy: -85.605 tors. eta vs tors. theta energy: -148.662 Dist. restrs. and SS energy: 77.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -1679.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.772730 (E_RNA) where: Base-Base interactions energy: -1187.429 where: short stacking energy: -537.747 Base-Backbone interact. energy: -2.284 local terms energy: -580.059215 where: bonds (distance) C4'-P energy: -116.233 bonds (distance) P-C4' energy: -124.441 flat angles C4'-P-C4' energy: -115.884 flat angles P-C4'-P energy: -83.413 tors. eta vs tors. theta energy: -140.087 Dist. restrs. and SS energy: 90.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -1596.534128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.453880 (E_RNA) where: Base-Base interactions energy: -1118.932 where: short stacking energy: -500.764 Base-Backbone interact. energy: -0.623 local terms energy: -580.899218 where: bonds (distance) C4'-P energy: -124.497 bonds (distance) P-C4' energy: -134.781 flat angles C4'-P-C4' energy: -111.740 flat angles P-C4'-P energy: -78.789 tors. eta vs tors. theta energy: -131.092 Dist. restrs. and SS energy: 103.920 (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: 3 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -1363.362573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.613662 (E_RNA) where: Base-Base interactions energy: -981.698 where: short stacking energy: -427.102 Base-Backbone interact. energy: 1.119 local terms energy: -512.035012 where: bonds (distance) C4'-P energy: -112.923 bonds (distance) P-C4' energy: -105.832 flat angles C4'-P-C4' energy: -126.724 flat angles P-C4'-P energy: -69.890 tors. eta vs tors. theta energy: -96.666 Dist. restrs. and SS energy: 129.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1224.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1224.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1300.234828 (E_RNA) where: Base-Base interactions energy: -848.963 where: short stacking energy: -394.478 Base-Backbone interact. energy: -2.035 local terms energy: -449.236878 where: bonds (distance) C4'-P energy: -94.444 bonds (distance) P-C4' energy: -109.618 flat angles C4'-P-C4' energy: -102.077 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -91.023 Dist. restrs. and SS energy: 76.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2267.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.064085 (E_RNA) where: Base-Base interactions energy: -1587.681 where: short stacking energy: -730.143 Base-Backbone interact. energy: -4.649 local terms energy: -758.734369 where: bonds (distance) C4'-P energy: -140.346 bonds (distance) P-C4' energy: -140.603 flat angles C4'-P-C4' energy: -157.753 flat angles P-C4'-P energy: -101.643 tors. eta vs tors. theta energy: -218.390 Dist. restrs. and SS energy: 83.069 (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: 7 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -2159.464619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.464619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.485109 (E_RNA) where: Base-Base interactions energy: -1512.970 where: short stacking energy: -675.403 Base-Backbone interact. energy: -0.066 local terms energy: -729.449985 where: bonds (distance) C4'-P energy: -143.466 bonds (distance) P-C4' energy: -128.841 flat angles C4'-P-C4' energy: -154.673 flat angles P-C4'-P energy: -99.172 tors. eta vs tors. theta energy: -203.299 Dist. restrs. and SS energy: 83.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -2004.512577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.512577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.685953 (E_RNA) where: Base-Base interactions energy: -1393.556 where: short stacking energy: -616.954 Base-Backbone interact. energy: -0.265 local terms energy: -679.865120 where: bonds (distance) C4'-P energy: -118.857 bonds (distance) P-C4' energy: -134.195 flat angles C4'-P-C4' energy: -148.506 flat angles P-C4'-P energy: -99.296 tors. eta vs tors. theta energy: -179.010 Dist. restrs. and SS energy: 69.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -1826.696127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.111998 (E_RNA) where: Base-Base interactions energy: -1271.673 where: short stacking energy: -588.865 Base-Backbone interact. energy: 0.926 local terms energy: -636.364787 where: bonds (distance) C4'-P energy: -116.450 bonds (distance) P-C4' energy: -131.118 flat angles C4'-P-C4' energy: -138.914 flat angles P-C4'-P energy: -86.040 tors. eta vs tors. theta energy: -163.843 Dist. restrs. and SS energy: 80.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -1675.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.703609 (E_RNA) where: Base-Base interactions energy: -1198.536 where: short stacking energy: -547.190 Base-Backbone interact. energy: -1.717 local terms energy: -578.450767 where: bonds (distance) C4'-P energy: -113.928 bonds (distance) P-C4' energy: -107.724 flat angles C4'-P-C4' energy: -133.348 flat angles P-C4'-P energy: -81.958 tors. eta vs tors. theta energy: -141.492 Dist. restrs. and SS energy: 103.065 (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: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -1580.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.402259 (E_RNA) where: Base-Base interactions energy: -1105.817 where: short stacking energy: -492.614 Base-Backbone interact. energy: -4.572 local terms energy: -565.013023 where: bonds (distance) C4'-P energy: -104.975 bonds (distance) P-C4' energy: -113.899 flat angles C4'-P-C4' energy: -122.989 flat angles P-C4'-P energy: -77.532 tors. eta vs tors. theta energy: -145.618 Dist. restrs. and SS energy: 94.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -1325.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1325.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.440734 (E_RNA) where: Base-Base interactions energy: -957.713 where: short stacking energy: -450.025 Base-Backbone interact. energy: -2.173 local terms energy: -488.554591 where: bonds (distance) C4'-P energy: -92.347 bonds (distance) P-C4' energy: -121.959 flat angles C4'-P-C4' energy: -101.724 flat angles P-C4'-P energy: -67.652 tors. eta vs tors. theta energy: -104.874 Dist. restrs. and SS energy: 122.609 (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: 468 Temperature: 1.350000 Total energy: -1255.469751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.469751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.997587 (E_RNA) where: Base-Base interactions energy: -873.611 where: short stacking energy: -398.218 Base-Backbone interact. energy: 1.202 local terms energy: -473.588826 where: bonds (distance) C4'-P energy: -94.511 bonds (distance) P-C4' energy: -99.927 flat angles C4'-P-C4' energy: -111.913 flat angles P-C4'-P energy: -72.163 tors. eta vs tors. theta energy: -95.074 Dist. restrs. and SS energy: 90.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2213.402968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.402968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.824001 (E_RNA) where: Base-Base interactions energy: -1517.626 where: short stacking energy: -709.324 Base-Backbone interact. energy: -5.002 local terms energy: -777.195085 where: bonds (distance) C4'-P energy: -152.993 bonds (distance) P-C4' energy: -153.968 flat angles C4'-P-C4' energy: -150.665 flat angles P-C4'-P energy: -109.405 tors. eta vs tors. theta energy: -210.164 Dist. restrs. and SS energy: 86.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -2142.097907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.097907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.857399 (E_RNA) where: Base-Base interactions energy: -1499.711 where: short stacking energy: -666.446 Base-Backbone interact. energy: 1.550 local terms energy: -718.695677 where: bonds (distance) C4'-P energy: -126.364 bonds (distance) P-C4' energy: -133.066 flat angles C4'-P-C4' energy: -148.967 flat angles P-C4'-P energy: -113.259 tors. eta vs tors. theta energy: -197.040 Dist. restrs. and SS energy: 74.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -2004.993366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.993366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.657697 (E_RNA) where: Base-Base interactions energy: -1422.606 where: short stacking energy: -648.600 Base-Backbone interact. energy: 2.412 local terms energy: -665.463504 where: bonds (distance) C4'-P energy: -115.027 bonds (distance) P-C4' energy: -135.095 flat angles C4'-P-C4' energy: -146.073 flat angles P-C4'-P energy: -91.154 tors. eta vs tors. theta energy: -178.114 Dist. restrs. and SS energy: 80.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -1851.132057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.132057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.962920 (E_RNA) where: Base-Base interactions energy: -1276.538 where: short stacking energy: -568.708 Base-Backbone interact. energy: 0.657 local terms energy: -661.081393 where: bonds (distance) C4'-P energy: -122.601 bonds (distance) P-C4' energy: -140.432 flat angles C4'-P-C4' energy: -145.090 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -167.520 Dist. restrs. and SS energy: 85.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -1711.165992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.165992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.155078 (E_RNA) where: Base-Base interactions energy: -1199.867 where: short stacking energy: -546.985 Base-Backbone interact. energy: 3.847 local terms energy: -596.135159 where: bonds (distance) C4'-P energy: -115.711 bonds (distance) P-C4' energy: -129.418 flat angles C4'-P-C4' energy: -121.296 flat angles P-C4'-P energy: -79.416 tors. eta vs tors. theta energy: -150.294 Dist. restrs. and SS energy: 80.989 (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: 8 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -1508.703437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.703437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.094310 (E_RNA) where: Base-Base interactions energy: -1050.712 where: short stacking energy: -466.593 Base-Backbone interact. energy: -2.870 local terms energy: -553.511648 where: bonds (distance) C4'-P energy: -109.757 bonds (distance) P-C4' energy: -143.856 flat angles C4'-P-C4' energy: -113.372 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -129.640 Dist. restrs. and SS energy: 98.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -1314.089912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.089912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.419323 (E_RNA) where: Base-Base interactions energy: -942.918 where: short stacking energy: -407.599 Base-Backbone interact. energy: 10.555 local terms energy: -496.056264 where: bonds (distance) C4'-P energy: -87.046 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -127.131 flat angles P-C4'-P energy: -70.982 tors. eta vs tors. theta energy: -95.313 Dist. restrs. and SS energy: 114.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1167.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.587979 (E_RNA) where: Base-Base interactions energy: -823.494 where: short stacking energy: -369.700 Base-Backbone interact. energy: 5.604 local terms energy: -456.697732 where: bonds (distance) C4'-P energy: -97.664 bonds (distance) P-C4' energy: -115.578 flat angles C4'-P-C4' energy: -118.234 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 106.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2225.246700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.246700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.326643 (E_RNA) where: Base-Base interactions energy: -1548.065 where: short stacking energy: -703.246 Base-Backbone interact. energy: -0.419 local terms energy: -761.842545 where: bonds (distance) C4'-P energy: -136.681 bonds (distance) P-C4' energy: -142.181 flat angles C4'-P-C4' energy: -158.329 flat angles P-C4'-P energy: -105.669 tors. eta vs tors. theta energy: -218.983 Dist. restrs. and SS energy: 85.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -2165.876629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.876629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.455609 (E_RNA) where: Base-Base interactions energy: -1533.684 where: short stacking energy: -674.475 Base-Backbone interact. energy: -0.269 local terms energy: -713.503462 where: bonds (distance) C4'-P energy: -126.936 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -154.772 flat angles P-C4'-P energy: -93.154 tors. eta vs tors. theta energy: -196.688 Dist. restrs. and SS energy: 81.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -2017.328229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.328229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.215367 (E_RNA) where: Base-Base interactions energy: -1397.513 where: short stacking energy: -617.655 Base-Backbone interact. energy: 0.777 local terms energy: -694.479355 where: bonds (distance) C4'-P energy: -128.719 bonds (distance) P-C4' energy: -146.931 flat angles C4'-P-C4' energy: -137.215 flat angles P-C4'-P energy: -97.523 tors. eta vs tors. theta energy: -184.092 Dist. restrs. and SS energy: 73.887 (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: 6 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -1870.559509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.559509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.683204 (E_RNA) where: Base-Base interactions energy: -1319.516 where: short stacking energy: -598.476 Base-Backbone interact. energy: -2.133 local terms energy: -623.033716 where: bonds (distance) C4'-P energy: -109.057 bonds (distance) P-C4' energy: -131.642 flat angles C4'-P-C4' energy: -117.445 flat angles P-C4'-P energy: -93.586 tors. eta vs tors. theta energy: -171.303 Dist. restrs. and SS energy: 74.124 (S_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: 470 Temperature: 1.157143 Total energy: -1674.743740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.743740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.604996 (E_RNA) where: Base-Base interactions energy: -1181.919 where: short stacking energy: -495.942 Base-Backbone interact. energy: 0.942 local terms energy: -580.627255 where: bonds (distance) C4'-P energy: -124.367 bonds (distance) P-C4' energy: -133.166 flat angles C4'-P-C4' energy: -130.045 flat angles P-C4'-P energy: -67.114 tors. eta vs tors. theta energy: -125.935 Dist. restrs. and SS energy: 86.861 (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: 8 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -1610.693016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.693016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.201545 (E_RNA) where: Base-Base interactions energy: -1123.637 where: short stacking energy: -506.623 Base-Backbone interact. energy: 0.354 local terms energy: -582.918446 where: bonds (distance) C4'-P energy: -123.914 bonds (distance) P-C4' energy: -116.140 flat angles C4'-P-C4' energy: -129.775 flat angles P-C4'-P energy: -81.371 tors. eta vs tors. theta energy: -131.718 Dist. restrs. and SS energy: 95.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -1307.949627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.949627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.619768 (E_RNA) where: Base-Base interactions energy: -949.923 where: short stacking energy: -399.343 Base-Backbone interact. energy: 0.792 local terms energy: -473.489212 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -99.062 flat angles C4'-P-C4' energy: -126.750 flat angles P-C4'-P energy: -56.133 tors. eta vs tors. theta energy: -101.200 Dist. restrs. and SS energy: 114.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1158.198505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.198505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1261.450047 (E_RNA) where: Base-Base interactions energy: -763.892 where: short stacking energy: -346.181 Base-Backbone interact. energy: -4.708 local terms energy: -492.849936 where: bonds (distance) C4'-P energy: -104.574 bonds (distance) P-C4' energy: -136.122 flat angles C4'-P-C4' energy: -102.460 flat angles P-C4'-P energy: -65.717 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: 103.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2233.164940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.164940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.104052 (E_RNA) where: Base-Base interactions energy: -1573.617 where: short stacking energy: -714.202 Base-Backbone interact. energy: -2.298 local terms energy: -736.189120 where: bonds (distance) C4'-P energy: -137.286 bonds (distance) P-C4' energy: -130.984 flat angles C4'-P-C4' energy: -159.090 flat angles P-C4'-P energy: -91.069 tors. eta vs tors. theta energy: -217.760 Dist. restrs. and SS energy: 78.939 (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: 7 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -2176.406873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.406873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.473315 (E_RNA) where: Base-Base interactions energy: -1506.561 where: short stacking energy: -702.447 Base-Backbone interact. energy: -1.743 local terms energy: -746.169002 where: bonds (distance) C4'-P energy: -145.941 bonds (distance) P-C4' energy: -134.996 flat angles C4'-P-C4' energy: -159.891 flat angles P-C4'-P energy: -102.955 tors. eta vs tors. theta energy: -202.387 Dist. restrs. and SS energy: 78.066 (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: 5 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -1999.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.536962 (E_RNA) where: Base-Base interactions energy: -1374.362 where: short stacking energy: -624.765 Base-Backbone interact. energy: 1.728 local terms energy: -702.902959 where: bonds (distance) C4'-P energy: -136.925 bonds (distance) P-C4' energy: -134.499 flat angles C4'-P-C4' energy: -149.067 flat angles P-C4'-P energy: -98.087 tors. eta vs tors. theta energy: -184.325 Dist. restrs. and SS energy: 76.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -1918.104729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.104729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.575514 (E_RNA) where: Base-Base interactions energy: -1357.082 where: short stacking energy: -623.792 Base-Backbone interact. energy: -3.318 local terms energy: -634.174816 where: bonds (distance) C4'-P energy: -121.172 bonds (distance) P-C4' energy: -114.087 flat angles C4'-P-C4' energy: -151.141 flat angles P-C4'-P energy: -77.591 tors. eta vs tors. theta energy: -170.184 Dist. restrs. and SS energy: 76.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -1752.313159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.313159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.118462 (E_RNA) where: Base-Base interactions energy: -1200.003 where: short stacking energy: -529.933 Base-Backbone interact. energy: 5.038 local terms energy: -629.153830 where: bonds (distance) C4'-P energy: -115.280 bonds (distance) P-C4' energy: -127.690 flat angles C4'-P-C4' energy: -152.302 flat angles P-C4'-P energy: -90.530 tors. eta vs tors. theta energy: -143.351 Dist. restrs. and SS energy: 71.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -1624.449931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.449931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.925987 (E_RNA) where: Base-Base interactions energy: -1120.373 where: short stacking energy: -496.842 Base-Backbone interact. energy: 0.774 local terms energy: -587.327317 where: bonds (distance) C4'-P energy: -99.539 bonds (distance) P-C4' energy: -132.800 flat angles C4'-P-C4' energy: -118.878 flat angles P-C4'-P energy: -99.803 tors. eta vs tors. theta energy: -136.307 Dist. restrs. and SS energy: 82.476 (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: 3 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -1332.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.402742 (E_RNA) where: Base-Base interactions energy: -938.751 where: short stacking energy: -430.127 Base-Backbone interact. energy: -5.076 local terms energy: -509.575175 where: bonds (distance) C4'-P energy: -105.273 bonds (distance) P-C4' energy: -124.878 flat angles C4'-P-C4' energy: -110.633 flat angles P-C4'-P energy: -78.577 tors. eta vs tors. theta energy: -90.215 Dist. restrs. and SS energy: 120.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1136.524555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.524555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.341619 (E_RNA) where: Base-Base interactions energy: -746.833 where: short stacking energy: -363.834 Base-Backbone interact. energy: -2.909 local terms energy: -493.599325 where: bonds (distance) C4'-P energy: -106.742 bonds (distance) P-C4' energy: -103.292 flat angles C4'-P-C4' energy: -116.556 flat angles P-C4'-P energy: -79.311 tors. eta vs tors. theta energy: -87.699 Dist. restrs. and SS energy: 106.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2258.779293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.779293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.090524 (E_RNA) where: Base-Base interactions energy: -1553.998 where: short stacking energy: -713.972 Base-Backbone interact. energy: -1.027 local terms energy: -786.064910 where: bonds (distance) C4'-P energy: -143.088 bonds (distance) P-C4' energy: -146.856 flat angles C4'-P-C4' energy: -169.298 flat angles P-C4'-P energy: -106.452 tors. eta vs tors. theta energy: -220.372 Dist. restrs. and SS energy: 82.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -2159.958037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.958037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.025243 (E_RNA) where: Base-Base interactions energy: -1488.579 where: short stacking energy: -687.005 Base-Backbone interact. energy: -1.419 local terms energy: -755.027276 where: bonds (distance) C4'-P energy: -138.892 bonds (distance) P-C4' energy: -151.351 flat angles C4'-P-C4' energy: -161.175 flat angles P-C4'-P energy: -97.334 tors. eta vs tors. theta energy: -206.275 Dist. restrs. and SS energy: 85.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -2043.231996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.231996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.788807 (E_RNA) where: Base-Base interactions energy: -1429.656 where: short stacking energy: -641.069 Base-Backbone interact. energy: -1.673 local terms energy: -688.460242 where: bonds (distance) C4'-P energy: -135.834 bonds (distance) P-C4' energy: -137.255 flat angles C4'-P-C4' energy: -137.602 flat angles P-C4'-P energy: -91.414 tors. eta vs tors. theta energy: -186.355 Dist. restrs. and SS energy: 76.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -1858.885957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.885957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.327663 (E_RNA) where: Base-Base interactions energy: -1302.323 where: short stacking energy: -580.604 Base-Backbone interact. energy: -1.669 local terms energy: -638.336032 where: bonds (distance) C4'-P energy: -133.429 bonds (distance) P-C4' energy: -137.971 flat angles C4'-P-C4' energy: -121.364 flat angles P-C4'-P energy: -89.734 tors. eta vs tors. theta energy: -155.839 Dist. restrs. and SS energy: 83.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -1677.523760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.523760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.390867 (E_RNA) where: Base-Base interactions energy: -1160.749 where: short stacking energy: -520.271 Base-Backbone interact. energy: -2.141 local terms energy: -601.501346 where: bonds (distance) C4'-P energy: -120.173 bonds (distance) P-C4' energy: -125.149 flat angles C4'-P-C4' energy: -121.010 flat angles P-C4'-P energy: -82.231 tors. eta vs tors. theta energy: -152.939 Dist. restrs. and SS energy: 86.867 (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: 2 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -1639.955398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.955398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.899433 (E_RNA) where: Base-Base interactions energy: -1146.208 where: short stacking energy: -500.664 Base-Backbone interact. energy: -3.946 local terms energy: -578.745261 where: bonds (distance) C4'-P energy: -126.513 bonds (distance) P-C4' energy: -109.228 flat angles C4'-P-C4' energy: -137.207 flat angles P-C4'-P energy: -80.696 tors. eta vs tors. theta energy: -125.101 Dist. restrs. and SS energy: 88.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -1300.878866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.878866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.205164 (E_RNA) where: Base-Base interactions energy: -894.520 where: short stacking energy: -411.153 Base-Backbone interact. energy: -1.719 local terms energy: -517.966664 where: bonds (distance) C4'-P energy: -94.413 bonds (distance) P-C4' energy: -129.998 flat angles C4'-P-C4' energy: -113.985 flat angles P-C4'-P energy: -76.585 tors. eta vs tors. theta energy: -102.986 Dist. restrs. and SS energy: 113.326 (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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1198.359159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.359159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.219640 (E_RNA) where: Base-Base interactions energy: -830.909 where: short stacking energy: -417.730 Base-Backbone interact. energy: 0.927 local terms energy: -484.238411 where: bonds (distance) C4'-P energy: -110.600 bonds (distance) P-C4' energy: -106.627 flat angles C4'-P-C4' energy: -104.496 flat angles P-C4'-P energy: -71.384 tors. eta vs tors. theta energy: -91.132 Dist. restrs. and SS energy: 115.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2240.442148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.442148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.000827 (E_RNA) where: Base-Base interactions energy: -1577.671 where: short stacking energy: -731.264 Base-Backbone interact. energy: -1.334 local terms energy: -738.995805 where: bonds (distance) C4'-P energy: -131.043 bonds (distance) P-C4' energy: -145.166 flat angles C4'-P-C4' energy: -149.027 flat angles P-C4'-P energy: -101.698 tors. eta vs tors. theta energy: -212.061 Dist. restrs. and SS energy: 77.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -2119.260810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.260810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.412268 (E_RNA) where: Base-Base interactions energy: -1486.905 where: short stacking energy: -681.265 Base-Backbone interact. energy: -2.635 local terms energy: -705.872094 where: bonds (distance) C4'-P energy: -109.220 bonds (distance) P-C4' energy: -149.973 flat angles C4'-P-C4' energy: -152.438 flat angles P-C4'-P energy: -94.002 tors. eta vs tors. theta energy: -200.239 Dist. restrs. and SS energy: 76.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -2040.581574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.581574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.205783 (E_RNA) where: Base-Base interactions energy: -1433.478 where: short stacking energy: -662.463 Base-Backbone interact. energy: 0.707 local terms energy: -678.435652 where: bonds (distance) C4'-P energy: -124.836 bonds (distance) P-C4' energy: -122.744 flat angles C4'-P-C4' energy: -147.584 flat angles P-C4'-P energy: -91.708 tors. eta vs tors. theta energy: -191.562 Dist. restrs. and SS energy: 70.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -1910.255560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.255560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.140994 (E_RNA) where: Base-Base interactions energy: -1332.962 where: short stacking energy: -590.089 Base-Backbone interact. energy: 2.584 local terms energy: -668.763262 where: bonds (distance) C4'-P energy: -131.295 bonds (distance) P-C4' energy: -130.473 flat angles C4'-P-C4' energy: -154.955 flat angles P-C4'-P energy: -84.024 tors. eta vs tors. theta energy: -168.017 Dist. restrs. and SS energy: 88.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -1696.950997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.950997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.942292 (E_RNA) where: Base-Base interactions energy: -1191.376 where: short stacking energy: -492.735 Base-Backbone interact. energy: -2.104 local terms energy: -597.462124 where: bonds (distance) C4'-P energy: -131.398 bonds (distance) P-C4' energy: -141.034 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -63.556 tors. eta vs tors. theta energy: -128.768 Dist. restrs. and SS energy: 93.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -1642.469037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.469037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.000140 (E_RNA) where: Base-Base interactions energy: -1155.135 where: short stacking energy: -513.695 Base-Backbone interact. energy: 3.759 local terms energy: -569.623592 where: bonds (distance) C4'-P energy: -116.748 bonds (distance) P-C4' energy: -109.573 flat angles C4'-P-C4' energy: -127.531 flat angles P-C4'-P energy: -81.832 tors. eta vs tors. theta energy: -133.940 Dist. restrs. and SS energy: 78.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -1355.252270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.252270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.257741 (E_RNA) where: Base-Base interactions energy: -960.010 where: short stacking energy: -439.773 Base-Backbone interact. energy: -1.869 local terms energy: -502.379436 where: bonds (distance) C4'-P energy: -85.381 bonds (distance) P-C4' energy: -116.762 flat angles C4'-P-C4' energy: -114.641 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 109.005 (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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1222.047580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.047580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.676722 (E_RNA) where: Base-Base interactions energy: -804.269 where: short stacking energy: -379.092 Base-Backbone interact. energy: 4.153 local terms energy: -527.560877 where: bonds (distance) C4'-P energy: -99.022 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -117.047 flat angles P-C4'-P energy: -81.392 tors. eta vs tors. theta energy: -106.869 Dist. restrs. and SS energy: 105.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2283.966429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.966429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.328718 (E_RNA) where: Base-Base interactions energy: -1594.482 where: short stacking energy: -726.936 Base-Backbone interact. energy: -2.340 local terms energy: -770.506726 where: bonds (distance) C4'-P energy: -155.871 bonds (distance) P-C4' energy: -131.165 flat angles C4'-P-C4' energy: -157.511 flat angles P-C4'-P energy: -114.906 tors. eta vs tors. theta energy: -211.053 Dist. restrs. and SS energy: 83.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -2101.795176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.795176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.733075 (E_RNA) where: Base-Base interactions energy: -1506.516 where: short stacking energy: -690.188 Base-Backbone interact. energy: -0.059 local terms energy: -673.158265 where: bonds (distance) C4'-P energy: -121.078 bonds (distance) P-C4' energy: -133.452 flat angles C4'-P-C4' energy: -132.141 flat angles P-C4'-P energy: -87.653 tors. eta vs tors. theta energy: -198.834 Dist. restrs. and SS energy: 77.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -2064.889991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.889991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.038333 (E_RNA) where: Base-Base interactions energy: -1422.546 where: short stacking energy: -665.862 Base-Backbone interact. energy: 2.299 local terms energy: -718.791881 where: bonds (distance) C4'-P energy: -124.161 bonds (distance) P-C4' energy: -132.712 flat angles C4'-P-C4' energy: -167.758 flat angles P-C4'-P energy: -106.523 tors. eta vs tors. theta energy: -187.638 Dist. restrs. and SS energy: 74.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -1877.966794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.966794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.347526 (E_RNA) where: Base-Base interactions energy: -1331.477 where: short stacking energy: -576.293 Base-Backbone interact. energy: -0.768 local terms energy: -623.102350 where: bonds (distance) C4'-P energy: -126.264 bonds (distance) P-C4' energy: -130.587 flat angles C4'-P-C4' energy: -137.320 flat angles P-C4'-P energy: -76.344 tors. eta vs tors. theta energy: -152.587 Dist. restrs. and SS energy: 77.381 (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: 2 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -1718.027526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.027526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.910834 (E_RNA) where: Base-Base interactions energy: -1194.374 where: short stacking energy: -531.182 Base-Backbone interact. energy: -1.625 local terms energy: -593.912313 where: bonds (distance) C4'-P energy: -108.727 bonds (distance) P-C4' energy: -127.369 flat angles C4'-P-C4' energy: -137.365 flat angles P-C4'-P energy: -80.428 tors. eta vs tors. theta energy: -140.023 Dist. restrs. and SS energy: 71.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -1651.128545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.128545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.223878 (E_RNA) where: Base-Base interactions energy: -1159.820 where: short stacking energy: -525.310 Base-Backbone interact. energy: -4.026 local terms energy: -577.377966 where: bonds (distance) C4'-P energy: -104.991 bonds (distance) P-C4' energy: -116.131 flat angles C4'-P-C4' energy: -126.716 flat angles P-C4'-P energy: -82.437 tors. eta vs tors. theta energy: -147.104 Dist. restrs. and SS energy: 90.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -1347.473080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.473080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1441.889866 (E_RNA) where: Base-Base interactions energy: -925.600 where: short stacking energy: -424.728 Base-Backbone interact. energy: -1.760 local terms energy: -514.529918 where: bonds (distance) C4'-P energy: -109.042 bonds (distance) P-C4' energy: -116.446 flat angles C4'-P-C4' energy: -113.301 flat angles P-C4'-P energy: -57.558 tors. eta vs tors. theta energy: -118.183 Dist. restrs. and SS energy: 94.417 (S_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: 474 Temperature: 1.350000 Total energy: -1135.020092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.020092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.289779 (E_RNA) where: Base-Base interactions energy: -752.914 where: short stacking energy: -348.099 Base-Backbone interact. energy: 0.409 local terms energy: -482.785032 where: bonds (distance) C4'-P energy: -102.731 bonds (distance) P-C4' energy: -131.416 flat angles C4'-P-C4' energy: -105.190 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -76.620 Dist. restrs. and SS energy: 100.270 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2224.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.558935 (E_RNA) where: Base-Base interactions energy: -1568.378 where: short stacking energy: -718.887 Base-Backbone interact. energy: -1.745 local terms energy: -741.435441 where: bonds (distance) C4'-P energy: -131.217 bonds (distance) P-C4' energy: -152.979 flat angles C4'-P-C4' energy: -143.399 flat angles P-C4'-P energy: -103.611 tors. eta vs tors. theta energy: -210.230 Dist. restrs. and SS energy: 86.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -2123.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.385470 (E_RNA) where: Base-Base interactions energy: -1510.787 where: short stacking energy: -675.818 Base-Backbone interact. energy: -3.171 local terms energy: -695.427739 where: bonds (distance) C4'-P energy: -119.721 bonds (distance) P-C4' energy: -135.696 flat angles C4'-P-C4' energy: -152.874 flat angles P-C4'-P energy: -98.271 tors. eta vs tors. theta energy: -188.865 Dist. restrs. and SS energy: 85.876 (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: 5 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -2030.912220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.912220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.586057 (E_RNA) where: Base-Base interactions energy: -1407.719 where: short stacking energy: -631.731 Base-Backbone interact. energy: -3.843 local terms energy: -698.023801 where: bonds (distance) C4'-P energy: -128.563 bonds (distance) P-C4' energy: -130.471 flat angles C4'-P-C4' energy: -158.643 flat angles P-C4'-P energy: -86.405 tors. eta vs tors. theta energy: -193.942 Dist. restrs. and SS energy: 78.674 (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: 6 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -1836.983987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.983987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.821055 (E_RNA) where: Base-Base interactions energy: -1284.453 where: short stacking energy: -600.436 Base-Backbone interact. energy: 1.515 local terms energy: -629.883763 where: bonds (distance) C4'-P energy: -124.642 bonds (distance) P-C4' energy: -123.540 flat angles C4'-P-C4' energy: -136.834 flat angles P-C4'-P energy: -74.700 tors. eta vs tors. theta energy: -170.169 Dist. restrs. and SS energy: 75.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -1724.894648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.894648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.271594 (E_RNA) where: Base-Base interactions energy: -1214.960 where: short stacking energy: -520.453 Base-Backbone interact. energy: -0.529 local terms energy: -594.782638 where: bonds (distance) C4'-P energy: -122.903 bonds (distance) P-C4' energy: -129.511 flat angles C4'-P-C4' energy: -120.825 flat angles P-C4'-P energy: -76.634 tors. eta vs tors. theta energy: -144.909 Dist. restrs. and SS energy: 85.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -1640.964025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.964025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.846929 (E_RNA) where: Base-Base interactions energy: -1150.518 where: short stacking energy: -521.549 Base-Backbone interact. energy: -2.100 local terms energy: -571.228488 where: bonds (distance) C4'-P energy: -111.703 bonds (distance) P-C4' energy: -122.311 flat angles C4'-P-C4' energy: -112.687 flat angles P-C4'-P energy: -79.325 tors. eta vs tors. theta energy: -145.203 Dist. restrs. and SS energy: 82.883 (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: 475 Temperature: 1.285714 Total energy: -1368.527164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1368.527164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.606698 (E_RNA) where: Base-Base interactions energy: -943.504 where: short stacking energy: -442.783 Base-Backbone interact. energy: 4.975 local terms energy: -533.077296 where: bonds (distance) C4'-P energy: -121.720 bonds (distance) P-C4' energy: -115.809 flat angles C4'-P-C4' energy: -126.771 flat angles P-C4'-P energy: -56.624 tors. eta vs tors. theta energy: -112.153 Dist. restrs. and SS energy: 103.080 (S_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: 475 Temperature: 1.350000 Total energy: -1142.894684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.827120 (E_RNA) where: Base-Base interactions energy: -767.721 where: short stacking energy: -371.334 Base-Backbone interact. energy: -1.726 local terms energy: -471.379942 where: bonds (distance) C4'-P energy: -106.389 bonds (distance) P-C4' energy: -121.008 flat angles C4'-P-C4' energy: -99.353 flat angles P-C4'-P energy: -65.962 tors. eta vs tors. theta energy: -78.667 Dist. restrs. and SS energy: 97.932 (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: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2207.077160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.077160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.846768 (E_RNA) where: Base-Base interactions energy: -1559.994 where: short stacking energy: -703.117 Base-Backbone interact. energy: -2.590 local terms energy: -724.262186 where: bonds (distance) C4'-P energy: -132.476 bonds (distance) P-C4' energy: -132.688 flat angles C4'-P-C4' energy: -156.236 flat angles P-C4'-P energy: -98.305 tors. eta vs tors. theta energy: -204.557 Dist. restrs. and SS energy: 79.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -2110.124562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.124562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.455376 (E_RNA) where: Base-Base interactions energy: -1502.436 where: short stacking energy: -656.716 Base-Backbone interact. energy: -4.128 local terms energy: -675.891292 where: bonds (distance) C4'-P energy: -136.630 bonds (distance) P-C4' energy: -119.818 flat angles C4'-P-C4' energy: -149.827 flat angles P-C4'-P energy: -83.272 tors. eta vs tors. theta energy: -186.345 Dist. restrs. and SS energy: 72.331 (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: 5 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -1983.736041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.736041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.060255 (E_RNA) where: Base-Base interactions energy: -1385.606 where: short stacking energy: -619.426 Base-Backbone interact. energy: -0.699 local terms energy: -673.754633 where: bonds (distance) C4'-P energy: -117.509 bonds (distance) P-C4' energy: -127.233 flat angles C4'-P-C4' energy: -150.228 flat angles P-C4'-P energy: -104.038 tors. eta vs tors. theta energy: -174.747 Dist. restrs. and SS energy: 76.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -1845.394998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.173232 (E_RNA) where: Base-Base interactions energy: -1282.908 where: short stacking energy: -573.075 Base-Backbone interact. energy: -0.568 local terms energy: -639.697968 where: bonds (distance) C4'-P energy: -122.196 bonds (distance) P-C4' energy: -129.497 flat angles C4'-P-C4' energy: -136.518 flat angles P-C4'-P energy: -89.505 tors. eta vs tors. theta energy: -161.983 Dist. restrs. and SS energy: 77.778 (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: 2 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -1734.439648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.472086 (E_RNA) where: Base-Base interactions energy: -1183.171 where: short stacking energy: -538.503 Base-Backbone interact. energy: -2.593 local terms energy: -639.708471 where: bonds (distance) C4'-P energy: -133.918 bonds (distance) P-C4' energy: -139.250 flat angles C4'-P-C4' energy: -131.140 flat angles P-C4'-P energy: -92.835 tors. eta vs tors. theta energy: -142.566 Dist. restrs. and SS energy: 91.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -1640.441987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.441987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.613524 (E_RNA) where: Base-Base interactions energy: -1143.781 where: short stacking energy: -510.799 Base-Backbone interact. energy: 0.298 local terms energy: -583.130655 where: bonds (distance) C4'-P energy: -113.994 bonds (distance) P-C4' energy: -110.783 flat angles C4'-P-C4' energy: -136.976 flat angles P-C4'-P energy: -70.033 tors. eta vs tors. theta energy: -151.345 Dist. restrs. and SS energy: 86.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -1420.409866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.409866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.286914 (E_RNA) where: Base-Base interactions energy: -964.121 where: short stacking energy: -444.994 Base-Backbone interact. energy: 5.377 local terms energy: -572.542044 where: bonds (distance) C4'-P energy: -122.646 bonds (distance) P-C4' energy: -120.207 flat angles C4'-P-C4' energy: -129.900 flat angles P-C4'-P energy: -78.632 tors. eta vs tors. theta energy: -121.157 Dist. restrs. and SS energy: 110.877 (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: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1204.826321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.826321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.622855 (E_RNA) where: Base-Base interactions energy: -832.603 where: short stacking energy: -422.742 Base-Backbone interact. energy: 10.783 local terms energy: -483.803170 where: bonds (distance) C4'-P energy: -94.843 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -94.839 flat angles P-C4'-P energy: -76.258 tors. eta vs tors. theta energy: -95.169 Dist. restrs. and SS energy: 100.797 (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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2222.743023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.743023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.503494 (E_RNA) where: Base-Base interactions energy: -1534.521 where: short stacking energy: -694.734 Base-Backbone interact. energy: -3.936 local terms energy: -764.046968 where: bonds (distance) C4'-P energy: -152.868 bonds (distance) P-C4' energy: -142.535 flat angles C4'-P-C4' energy: -154.510 flat angles P-C4'-P energy: -109.184 tors. eta vs tors. theta energy: -204.949 Dist. restrs. and SS energy: 79.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -2134.682914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.682914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.503075 (E_RNA) where: Base-Base interactions energy: -1496.247 where: short stacking energy: -658.019 Base-Backbone interact. energy: -1.602 local terms energy: -716.653477 where: bonds (distance) C4'-P energy: -147.872 bonds (distance) P-C4' energy: -140.889 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -94.144 tors. eta vs tors. theta energy: -188.205 Dist. restrs. and SS energy: 79.820 (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: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -1984.936354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.936354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.464146 (E_RNA) where: Base-Base interactions energy: -1388.941 where: short stacking energy: -616.424 Base-Backbone interact. energy: -2.990 local terms energy: -677.533629 where: bonds (distance) C4'-P energy: -129.583 bonds (distance) P-C4' energy: -140.110 flat angles C4'-P-C4' energy: -137.949 flat angles P-C4'-P energy: -97.194 tors. eta vs tors. theta energy: -172.697 Dist. restrs. and SS energy: 84.528 (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: 6 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -1857.172033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.172033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.729070 (E_RNA) where: Base-Base interactions energy: -1280.359 where: short stacking energy: -540.339 Base-Backbone interact. energy: -2.570 local terms energy: -653.799974 where: bonds (distance) C4'-P energy: -144.686 bonds (distance) P-C4' energy: -117.218 flat angles C4'-P-C4' energy: -144.778 flat angles P-C4'-P energy: -81.206 tors. eta vs tors. theta energy: -165.912 Dist. restrs. and SS energy: 79.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -1716.351833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.351833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.864312 (E_RNA) where: Base-Base interactions energy: -1179.043 where: short stacking energy: -540.738 Base-Backbone interact. energy: -0.020 local terms energy: -616.801439 where: bonds (distance) C4'-P energy: -122.600 bonds (distance) P-C4' energy: -123.017 flat angles C4'-P-C4' energy: -136.660 flat angles P-C4'-P energy: -99.694 tors. eta vs tors. theta energy: -134.830 Dist. restrs. and SS energy: 79.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -1576.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.014695 (E_RNA) where: Base-Base interactions energy: -1124.007 where: short stacking energy: -472.526 Base-Backbone interact. energy: -2.346 local terms energy: -542.661963 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -105.219 flat angles C4'-P-C4' energy: -129.738 flat angles P-C4'-P energy: -80.870 tors. eta vs tors. theta energy: -128.963 Dist. restrs. and SS energy: 92.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -1384.814072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1384.814072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1485.073986 (E_RNA) where: Base-Base interactions energy: -976.055 where: short stacking energy: -435.924 Base-Backbone interact. energy: 4.149 local terms energy: -513.167538 where: bonds (distance) C4'-P energy: -97.637 bonds (distance) P-C4' energy: -122.144 flat angles C4'-P-C4' energy: -124.115 flat angles P-C4'-P energy: -58.023 tors. eta vs tors. theta energy: -111.248 Dist. restrs. and SS energy: 100.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1178.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.203503 (E_RNA) where: Base-Base interactions energy: -786.411 where: short stacking energy: -382.391 Base-Backbone interact. energy: -3.863 local terms energy: -499.929445 where: bonds (distance) C4'-P energy: -121.299 bonds (distance) P-C4' energy: -122.078 flat angles C4'-P-C4' energy: -101.800 flat angles P-C4'-P energy: -59.868 tors. eta vs tors. theta energy: -94.884 Dist. restrs. and SS energy: 111.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2208.305805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.305805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.998954 (E_RNA) where: Base-Base interactions energy: -1553.191 where: short stacking energy: -712.001 Base-Backbone interact. energy: -1.321 local terms energy: -738.487469 where: bonds (distance) C4'-P energy: -141.938 bonds (distance) P-C4' energy: -140.153 flat angles C4'-P-C4' energy: -154.505 flat angles P-C4'-P energy: -101.901 tors. eta vs tors. theta energy: -199.990 Dist. restrs. and SS energy: 84.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -2124.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.574941 (E_RNA) where: Base-Base interactions energy: -1504.979 where: short stacking energy: -670.481 Base-Backbone interact. energy: -2.088 local terms energy: -705.507852 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -137.614 flat angles C4'-P-C4' energy: -155.340 flat angles P-C4'-P energy: -80.427 tors. eta vs tors. theta energy: -198.423 Dist. restrs. and SS energy: 87.790 (S_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: 478 Temperature: 1.028571 Total energy: -2021.284003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.284003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.925440 (E_RNA) where: Base-Base interactions energy: -1460.846 where: short stacking energy: -669.082 Base-Backbone interact. energy: -2.656 local terms energy: -635.422982 where: bonds (distance) C4'-P energy: -105.698 bonds (distance) P-C4' energy: -126.635 flat angles C4'-P-C4' energy: -146.505 flat angles P-C4'-P energy: -79.860 tors. eta vs tors. theta energy: -176.724 Dist. restrs. and SS energy: 77.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -1846.625586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.625586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.408512 (E_RNA) where: Base-Base interactions energy: -1276.401 where: short stacking energy: -604.501 Base-Backbone interact. energy: -2.830 local terms energy: -647.177746 where: bonds (distance) C4'-P energy: -134.403 bonds (distance) P-C4' energy: -123.195 flat angles C4'-P-C4' energy: -129.552 flat angles P-C4'-P energy: -83.166 tors. eta vs tors. theta energy: -176.862 Dist. restrs. and SS energy: 79.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -1728.553625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.553625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.423551 (E_RNA) where: Base-Base interactions energy: -1226.946 where: short stacking energy: -538.581 Base-Backbone interact. energy: 2.406 local terms energy: -580.884226 where: bonds (distance) C4'-P energy: -88.532 bonds (distance) P-C4' energy: -123.406 flat angles C4'-P-C4' energy: -143.567 flat angles P-C4'-P energy: -87.911 tors. eta vs tors. theta energy: -137.468 Dist. restrs. and SS energy: 76.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -1571.507071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.507071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.291259 (E_RNA) where: Base-Base interactions energy: -1085.045 where: short stacking energy: -497.113 Base-Backbone interact. energy: -0.840 local terms energy: -581.406565 where: bonds (distance) C4'-P energy: -123.370 bonds (distance) P-C4' energy: -121.255 flat angles C4'-P-C4' energy: -117.477 flat angles P-C4'-P energy: -79.774 tors. eta vs tors. theta energy: -139.531 Dist. restrs. and SS energy: 95.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -1395.760729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.760729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1501.979971 (E_RNA) where: Base-Base interactions energy: -963.980 where: short stacking energy: -413.102 Base-Backbone interact. energy: -0.174 local terms energy: -537.825776 where: bonds (distance) C4'-P energy: -118.993 bonds (distance) P-C4' energy: -118.341 flat angles C4'-P-C4' energy: -123.432 flat angles P-C4'-P energy: -68.757 tors. eta vs tors. theta energy: -108.302 Dist. restrs. and SS energy: 106.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1159.584284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1159.584284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.666183 (E_RNA) where: Base-Base interactions energy: -807.490 where: short stacking energy: -402.857 Base-Backbone interact. energy: 1.636 local terms energy: -458.812013 where: bonds (distance) C4'-P energy: -101.523 bonds (distance) P-C4' energy: -103.560 flat angles C4'-P-C4' energy: -94.361 flat angles P-C4'-P energy: -73.682 tors. eta vs tors. theta energy: -85.686 Dist. restrs. and SS energy: 105.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2242.077786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.077786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.596613 (E_RNA) where: Base-Base interactions energy: -1565.521 where: short stacking energy: -701.509 Base-Backbone interact. energy: -3.120 local terms energy: -759.955290 where: bonds (distance) C4'-P energy: -150.038 bonds (distance) P-C4' energy: -149.898 flat angles C4'-P-C4' energy: -153.916 flat angles P-C4'-P energy: -106.730 tors. eta vs tors. theta energy: -199.373 Dist. restrs. and SS energy: 86.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -2151.596495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.596495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.930436 (E_RNA) where: Base-Base interactions energy: -1519.944 where: short stacking energy: -675.315 Base-Backbone interact. energy: 2.674 local terms energy: -716.660262 where: bonds (distance) C4'-P energy: -132.800 bonds (distance) P-C4' energy: -141.234 flat angles C4'-P-C4' energy: -144.112 flat angles P-C4'-P energy: -102.523 tors. eta vs tors. theta energy: -195.991 Dist. restrs. and SS energy: 82.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -2020.363914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.363914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.641139 (E_RNA) where: Base-Base interactions energy: -1398.346 where: short stacking energy: -644.251 Base-Backbone interact. energy: -2.404 local terms energy: -693.891374 where: bonds (distance) C4'-P energy: -127.317 bonds (distance) P-C4' energy: -143.423 flat angles C4'-P-C4' energy: -142.043 flat angles P-C4'-P energy: -94.644 tors. eta vs tors. theta energy: -186.465 Dist. restrs. and SS energy: 74.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -1846.823493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.823493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.036454 (E_RNA) where: Base-Base interactions energy: -1294.179 where: short stacking energy: -593.466 Base-Backbone interact. energy: -5.608 local terms energy: -621.249212 where: bonds (distance) C4'-P energy: -134.767 bonds (distance) P-C4' energy: -123.604 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -75.776 tors. eta vs tors. theta energy: -153.548 Dist. restrs. and SS energy: 74.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -1736.093302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.093302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.129047 (E_RNA) where: Base-Base interactions energy: -1233.985 where: short stacking energy: -559.554 Base-Backbone interact. energy: 7.203 local terms energy: -595.346904 where: bonds (distance) C4'-P energy: -120.350 bonds (distance) P-C4' energy: -115.785 flat angles C4'-P-C4' energy: -148.355 flat angles P-C4'-P energy: -59.401 tors. eta vs tors. theta energy: -151.456 Dist. restrs. and SS energy: 86.036 (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: 8 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -1592.966957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.966957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.054597 (E_RNA) where: Base-Base interactions energy: -1120.975 where: short stacking energy: -494.714 Base-Backbone interact. energy: 1.653 local terms energy: -567.731976 where: bonds (distance) C4'-P energy: -118.224 bonds (distance) P-C4' energy: -114.426 flat angles C4'-P-C4' energy: -118.538 flat angles P-C4'-P energy: -74.238 tors. eta vs tors. theta energy: -142.307 Dist. restrs. and SS energy: 94.088 (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: 3 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -1375.770057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.770057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.494731 (E_RNA) where: Base-Base interactions energy: -959.452 where: short stacking energy: -432.568 Base-Backbone interact. energy: 10.368 local terms energy: -535.410657 where: bonds (distance) C4'-P energy: -110.438 bonds (distance) P-C4' energy: -125.033 flat angles C4'-P-C4' energy: -119.234 flat angles P-C4'-P energy: -72.101 tors. eta vs tors. theta energy: -108.605 Dist. restrs. and SS energy: 108.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1146.353628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.353628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.290118 (E_RNA) where: Base-Base interactions energy: -789.927 where: short stacking energy: -345.828 Base-Backbone interact. energy: -0.989 local terms energy: -461.373271 where: bonds (distance) C4'-P energy: -99.621 bonds (distance) P-C4' energy: -126.276 flat angles C4'-P-C4' energy: -105.231 flat angles P-C4'-P energy: -48.129 tors. eta vs tors. theta energy: -82.116 Dist. restrs. and SS energy: 105.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2244.118247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.118247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.661503 (E_RNA) where: Base-Base interactions energy: -1583.367 where: short stacking energy: -733.673 Base-Backbone interact. energy: 1.933 local terms energy: -751.227139 where: bonds (distance) C4'-P energy: -137.169 bonds (distance) P-C4' energy: -140.489 flat angles C4'-P-C4' energy: -157.170 flat angles P-C4'-P energy: -103.949 tors. eta vs tors. theta energy: -212.450 Dist. restrs. and SS energy: 88.543 (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: 7 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -2141.981179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.981179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.063835 (E_RNA) where: Base-Base interactions energy: -1494.686 where: short stacking energy: -675.929 Base-Backbone interact. energy: 1.393 local terms energy: -722.770779 where: bonds (distance) C4'-P energy: -138.833 bonds (distance) P-C4' energy: -150.403 flat angles C4'-P-C4' energy: -154.604 flat angles P-C4'-P energy: -94.440 tors. eta vs tors. theta energy: -184.492 Dist. restrs. and SS energy: 74.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -2012.915561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.915561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.623873 (E_RNA) where: Base-Base interactions energy: -1390.107 where: short stacking energy: -649.751 Base-Backbone interact. energy: -0.912 local terms energy: -699.605011 where: bonds (distance) C4'-P energy: -133.924 bonds (distance) P-C4' energy: -126.223 flat angles C4'-P-C4' energy: -157.442 flat angles P-C4'-P energy: -93.755 tors. eta vs tors. theta energy: -188.261 Dist. restrs. and SS energy: 77.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -1841.577310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.577310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.843333 (E_RNA) where: Base-Base interactions energy: -1289.522 where: short stacking energy: -582.621 Base-Backbone interact. energy: 2.494 local terms energy: -634.815108 where: bonds (distance) C4'-P energy: -145.776 bonds (distance) P-C4' energy: -120.885 flat angles C4'-P-C4' energy: -140.156 flat angles P-C4'-P energy: -80.963 tors. eta vs tors. theta energy: -147.036 Dist. restrs. and SS energy: 80.266 (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: 2 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -1697.137136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.137136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.877767 (E_RNA) where: Base-Base interactions energy: -1185.539 where: short stacking energy: -537.416 Base-Backbone interact. energy: 1.485 local terms energy: -601.824033 where: bonds (distance) C4'-P energy: -124.420 bonds (distance) P-C4' energy: -125.792 flat angles C4'-P-C4' energy: -120.030 flat angles P-C4'-P energy: -79.779 tors. eta vs tors. theta energy: -151.803 Dist. restrs. and SS energy: 88.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -1641.317003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.317003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.885806 (E_RNA) where: Base-Base interactions energy: -1147.847 where: short stacking energy: -516.173 Base-Backbone interact. energy: -2.039 local terms energy: -578.999515 where: bonds (distance) C4'-P energy: -116.494 bonds (distance) P-C4' energy: -128.997 flat angles C4'-P-C4' energy: -121.390 flat angles P-C4'-P energy: -66.346 tors. eta vs tors. theta energy: -145.772 Dist. restrs. and SS energy: 87.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -1426.819946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.819946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.252231 (E_RNA) where: Base-Base interactions energy: -993.568 where: short stacking energy: -457.602 Base-Backbone interact. energy: -3.692 local terms energy: -538.992771 where: bonds (distance) C4'-P energy: -104.983 bonds (distance) P-C4' energy: -117.717 flat angles C4'-P-C4' energy: -128.351 flat angles P-C4'-P energy: -69.778 tors. eta vs tors. theta energy: -118.163 Dist. restrs. and SS energy: 109.432 (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: 4 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1189.351413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1189.351413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.331489 (E_RNA) where: Base-Base interactions energy: -786.926 where: short stacking energy: -347.092 Base-Backbone interact. energy: -2.727 local terms energy: -489.679059 where: bonds (distance) C4'-P energy: -97.849 bonds (distance) P-C4' energy: -118.634 flat angles C4'-P-C4' energy: -121.331 flat angles P-C4'-P energy: -72.658 tors. eta vs tors. theta energy: -79.206 Dist. restrs. and SS energy: 89.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2233.076664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.076664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.679269 (E_RNA) where: Base-Base interactions energy: -1573.060 where: short stacking energy: -724.322 Base-Backbone interact. energy: -0.220 local terms energy: -744.399734 where: bonds (distance) C4'-P energy: -140.694 bonds (distance) P-C4' energy: -142.815 flat angles C4'-P-C4' energy: -155.878 flat angles P-C4'-P energy: -94.432 tors. eta vs tors. theta energy: -210.581 Dist. restrs. and SS energy: 84.603 (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: 7 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -2131.939181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.939181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.165202 (E_RNA) where: Base-Base interactions energy: -1521.699 where: short stacking energy: -657.920 Base-Backbone interact. energy: -2.262 local terms energy: -692.204255 where: bonds (distance) C4'-P energy: -131.821 bonds (distance) P-C4' energy: -132.260 flat angles C4'-P-C4' energy: -154.045 flat angles P-C4'-P energy: -86.196 tors. eta vs tors. theta energy: -187.881 Dist. restrs. and SS energy: 84.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -2038.566186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.566186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.742106 (E_RNA) where: Base-Base interactions energy: -1419.370 where: short stacking energy: -643.233 Base-Backbone interact. energy: -3.378 local terms energy: -686.993710 where: bonds (distance) C4'-P energy: -126.001 bonds (distance) P-C4' energy: -140.684 flat angles C4'-P-C4' energy: -148.405 flat angles P-C4'-P energy: -91.594 tors. eta vs tors. theta energy: -180.310 Dist. restrs. and SS energy: 71.176 (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: 6 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -1857.830024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.830024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.981991 (E_RNA) where: Base-Base interactions energy: -1329.490 where: short stacking energy: -575.152 Base-Backbone interact. energy: -3.518 local terms energy: -601.973511 where: bonds (distance) C4'-P energy: -109.535 bonds (distance) P-C4' energy: -119.578 flat angles C4'-P-C4' energy: -117.697 flat angles P-C4'-P energy: -85.416 tors. eta vs tors. theta energy: -169.748 Dist. restrs. and SS energy: 77.152 (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: 2 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -1733.967060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.967060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.439575 (E_RNA) where: Base-Base interactions energy: -1202.945 where: short stacking energy: -540.940 Base-Backbone interact. energy: -2.085 local terms energy: -613.410217 where: bonds (distance) C4'-P energy: -124.042 bonds (distance) P-C4' energy: -132.163 flat angles C4'-P-C4' energy: -129.103 flat angles P-C4'-P energy: -75.142 tors. eta vs tors. theta energy: -152.961 Dist. restrs. and SS energy: 84.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -1618.684896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.684896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.607939 (E_RNA) where: Base-Base interactions energy: -1159.546 where: short stacking energy: -512.469 Base-Backbone interact. energy: -0.943 local terms energy: -553.119601 where: bonds (distance) C4'-P energy: -119.755 bonds (distance) P-C4' energy: -108.081 flat angles C4'-P-C4' energy: -120.819 flat angles P-C4'-P energy: -59.369 tors. eta vs tors. theta energy: -145.094 Dist. restrs. and SS energy: 94.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -1314.876806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.876806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.396462 (E_RNA) where: Base-Base interactions energy: -940.049 where: short stacking energy: -410.108 Base-Backbone interact. energy: 0.907 local terms energy: -485.254813 where: bonds (distance) C4'-P energy: -110.629 bonds (distance) P-C4' energy: -104.040 flat angles C4'-P-C4' energy: -121.043 flat angles P-C4'-P energy: -55.762 tors. eta vs tors. theta energy: -93.781 Dist. restrs. and SS energy: 109.520 (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: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1216.305050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.305050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.357618 (E_RNA) where: Base-Base interactions energy: -809.760 where: short stacking energy: -379.176 Base-Backbone interact. energy: -4.346 local terms energy: -497.251480 where: bonds (distance) C4'-P energy: -106.293 bonds (distance) P-C4' energy: -114.652 flat angles C4'-P-C4' energy: -112.981 flat angles P-C4'-P energy: -57.704 tors. eta vs tors. theta energy: -105.622 Dist. restrs. and SS energy: 95.053 (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: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2274.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.069072 (E_RNA) where: Base-Base interactions energy: -1589.873 where: short stacking energy: -722.632 Base-Backbone interact. energy: -1.713 local terms energy: -769.483127 where: bonds (distance) C4'-P energy: -150.765 bonds (distance) P-C4' energy: -142.089 flat angles C4'-P-C4' energy: -153.290 flat angles P-C4'-P energy: -107.624 tors. eta vs tors. theta energy: -215.715 Dist. restrs. and SS energy: 86.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -2144.685449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.846773 (E_RNA) where: Base-Base interactions energy: -1533.002 where: short stacking energy: -678.167 Base-Backbone interact. energy: -1.428 local terms energy: -691.416682 where: bonds (distance) C4'-P energy: -114.439 bonds (distance) P-C4' energy: -146.585 flat angles C4'-P-C4' energy: -152.744 flat angles P-C4'-P energy: -90.247 tors. eta vs tors. theta energy: -187.402 Dist. restrs. and SS energy: 81.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -2056.278441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.278441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.601674 (E_RNA) where: Base-Base interactions energy: -1434.306 where: short stacking energy: -662.402 Base-Backbone interact. energy: -2.589 local terms energy: -687.706146 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -137.597 flat angles C4'-P-C4' energy: -138.040 flat angles P-C4'-P energy: -95.873 tors. eta vs tors. theta energy: -191.513 Dist. restrs. and SS energy: 68.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -1867.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.182167 (E_RNA) where: Base-Base interactions energy: -1350.145 where: short stacking energy: -598.360 Base-Backbone interact. energy: -2.077 local terms energy: -594.960369 where: bonds (distance) C4'-P energy: -101.240 bonds (distance) P-C4' energy: -119.924 flat angles C4'-P-C4' energy: -146.582 flat angles P-C4'-P energy: -51.544 tors. eta vs tors. theta energy: -175.671 Dist. restrs. and SS energy: 79.548 (S_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: 482 Temperature: 1.157143 Total energy: -1702.775905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.775905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.913648 (E_RNA) where: Base-Base interactions energy: -1177.441 where: short stacking energy: -532.744 Base-Backbone interact. energy: 4.595 local terms energy: -611.067713 where: bonds (distance) C4'-P energy: -123.612 bonds (distance) P-C4' energy: -131.394 flat angles C4'-P-C4' energy: -133.965 flat angles P-C4'-P energy: -68.641 tors. eta vs tors. theta energy: -153.455 Dist. restrs. and SS energy: 81.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -1609.787402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.787402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.599669 (E_RNA) where: Base-Base interactions energy: -1139.897 where: short stacking energy: -497.860 Base-Backbone interact. energy: -0.216 local terms energy: -563.486503 where: bonds (distance) C4'-P energy: -114.994 bonds (distance) P-C4' energy: -115.588 flat angles C4'-P-C4' energy: -119.365 flat angles P-C4'-P energy: -69.995 tors. eta vs tors. theta energy: -143.543 Dist. restrs. and SS energy: 93.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -1363.683704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.683704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.828765 (E_RNA) where: Base-Base interactions energy: -973.152 where: short stacking energy: -395.874 Base-Backbone interact. energy: -1.630 local terms energy: -492.046680 where: bonds (distance) C4'-P energy: -124.584 bonds (distance) P-C4' energy: -100.824 flat angles C4'-P-C4' energy: -95.015 flat angles P-C4'-P energy: -63.855 tors. eta vs tors. theta energy: -107.769 Dist. restrs. and SS energy: 103.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1247.085308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.085308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1335.117254 (E_RNA) where: Base-Base interactions energy: -837.441 where: short stacking energy: -399.896 Base-Backbone interact. energy: -4.269 local terms energy: -493.406804 where: bonds (distance) C4'-P energy: -109.285 bonds (distance) P-C4' energy: -117.450 flat angles C4'-P-C4' energy: -107.987 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -112.078 Dist. restrs. and SS energy: 88.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2255.423416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.423416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.625954 (E_RNA) where: Base-Base interactions energy: -1582.449 where: short stacking energy: -721.981 Base-Backbone interact. energy: -1.604 local terms energy: -751.573037 where: bonds (distance) C4'-P energy: -123.563 bonds (distance) P-C4' energy: -147.818 flat angles C4'-P-C4' energy: -156.482 flat angles P-C4'-P energy: -109.818 tors. eta vs tors. theta energy: -213.892 Dist. restrs. and SS energy: 80.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -2102.754217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.754217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.903732 (E_RNA) where: Base-Base interactions energy: -1488.190 where: short stacking energy: -653.399 Base-Backbone interact. energy: -3.709 local terms energy: -694.004639 where: bonds (distance) C4'-P energy: -139.126 bonds (distance) P-C4' energy: -130.178 flat angles C4'-P-C4' energy: -143.585 flat angles P-C4'-P energy: -92.577 tors. eta vs tors. theta energy: -188.539 Dist. restrs. and SS energy: 83.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -2024.847683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.847683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.449623 (E_RNA) where: Base-Base interactions energy: -1413.489 where: short stacking energy: -646.139 Base-Backbone interact. energy: -3.193 local terms energy: -680.768186 where: bonds (distance) C4'-P energy: -124.141 bonds (distance) P-C4' energy: -140.943 flat angles C4'-P-C4' energy: -134.465 flat angles P-C4'-P energy: -93.275 tors. eta vs tors. theta energy: -187.945 Dist. restrs. and SS energy: 72.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -1831.307316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.307316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.872306 (E_RNA) where: Base-Base interactions energy: -1286.919 where: short stacking energy: -561.616 Base-Backbone interact. energy: 1.120 local terms energy: -639.073386 where: bonds (distance) C4'-P energy: -125.548 bonds (distance) P-C4' energy: -133.598 flat angles C4'-P-C4' energy: -135.537 flat angles P-C4'-P energy: -76.007 tors. eta vs tors. theta energy: -168.384 Dist. restrs. and SS energy: 93.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -1679.058311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.058311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.385003 (E_RNA) where: Base-Base interactions energy: -1191.576 where: short stacking energy: -535.278 Base-Backbone interact. energy: -3.042 local terms energy: -568.767539 where: bonds (distance) C4'-P energy: -110.701 bonds (distance) P-C4' energy: -136.250 flat angles C4'-P-C4' energy: -113.692 flat angles P-C4'-P energy: -66.396 tors. eta vs tors. theta energy: -141.729 Dist. restrs. and SS energy: 84.327 (S_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: 483 Temperature: 1.221429 Total energy: -1632.326639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.326639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.572591 (E_RNA) where: Base-Base interactions energy: -1149.111 where: short stacking energy: -505.692 Base-Backbone interact. energy: -2.764 local terms energy: -580.697553 where: bonds (distance) C4'-P energy: -114.232 bonds (distance) P-C4' energy: -119.753 flat angles C4'-P-C4' energy: -131.165 flat angles P-C4'-P energy: -78.742 tors. eta vs tors. theta energy: -136.805 Dist. restrs. and SS energy: 100.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -1333.035290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.035290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.281665 (E_RNA) where: Base-Base interactions energy: -910.498 where: short stacking energy: -395.045 Base-Backbone interact. energy: -0.776 local terms energy: -540.007803 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -118.676 flat angles C4'-P-C4' energy: -122.514 flat angles P-C4'-P energy: -74.237 tors. eta vs tors. theta energy: -107.043 Dist. restrs. and SS energy: 118.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1216.117794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.117794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.197954 (E_RNA) where: Base-Base interactions energy: -797.862 where: short stacking energy: -378.525 Base-Backbone interact. energy: -1.774 local terms energy: -512.561728 where: bonds (distance) C4'-P energy: -126.668 bonds (distance) P-C4' energy: -119.554 flat angles C4'-P-C4' energy: -102.850 flat angles P-C4'-P energy: -69.689 tors. eta vs tors. theta energy: -93.802 Dist. restrs. and SS energy: 96.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2280.193429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.193429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.749271 (E_RNA) where: Base-Base interactions energy: -1582.376 where: short stacking energy: -718.948 Base-Backbone interact. energy: -2.952 local terms energy: -776.420760 where: bonds (distance) C4'-P energy: -148.499 bonds (distance) P-C4' energy: -150.285 flat angles C4'-P-C4' energy: -162.145 flat angles P-C4'-P energy: -99.509 tors. eta vs tors. theta energy: -215.982 Dist. restrs. and SS energy: 81.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -2092.238809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.238809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.037612 (E_RNA) where: Base-Base interactions energy: -1494.201 where: short stacking energy: -639.788 Base-Backbone interact. energy: -1.504 local terms energy: -677.332331 where: bonds (distance) C4'-P energy: -130.471 bonds (distance) P-C4' energy: -139.971 flat angles C4'-P-C4' energy: -135.033 flat angles P-C4'-P energy: -98.698 tors. eta vs tors. theta energy: -173.159 Dist. restrs. and SS energy: 80.799 (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: 5 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -1999.208369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.208369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.530724 (E_RNA) where: Base-Base interactions energy: -1376.250 where: short stacking energy: -621.117 Base-Backbone interact. energy: 1.463 local terms energy: -700.743234 where: bonds (distance) C4'-P energy: -123.607 bonds (distance) P-C4' energy: -132.177 flat angles C4'-P-C4' energy: -157.850 flat angles P-C4'-P energy: -102.126 tors. eta vs tors. theta energy: -184.983 Dist. restrs. and SS energy: 76.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -1848.195477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.195477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.339643 (E_RNA) where: Base-Base interactions energy: -1287.471 where: short stacking energy: -572.650 Base-Backbone interact. energy: 0.463 local terms energy: -636.331713 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -125.527 flat angles C4'-P-C4' energy: -142.646 flat angles P-C4'-P energy: -85.760 tors. eta vs tors. theta energy: -160.463 Dist. restrs. and SS energy: 75.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -1733.168831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.168831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.251593 (E_RNA) where: Base-Base interactions energy: -1225.597 where: short stacking energy: -552.157 Base-Backbone interact. energy: 6.759 local terms energy: -590.413892 where: bonds (distance) C4'-P energy: -118.993 bonds (distance) P-C4' energy: -144.695 flat angles C4'-P-C4' energy: -118.607 flat angles P-C4'-P energy: -65.582 tors. eta vs tors. theta energy: -142.536 Dist. restrs. and SS energy: 76.083 (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: 484 Temperature: 1.221429 Total energy: -1659.389526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.930549 (E_RNA) where: Base-Base interactions energy: -1179.744 where: short stacking energy: -530.698 Base-Backbone interact. energy: 11.175 local terms energy: -596.361579 where: bonds (distance) C4'-P energy: -118.452 bonds (distance) P-C4' energy: -120.737 flat angles C4'-P-C4' energy: -137.857 flat angles P-C4'-P energy: -76.364 tors. eta vs tors. theta energy: -142.952 Dist. restrs. and SS energy: 105.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -1386.739063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.739063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.461783 (E_RNA) where: Base-Base interactions energy: -946.520 where: short stacking energy: -387.675 Base-Backbone interact. energy: -1.919 local terms energy: -542.022985 where: bonds (distance) C4'-P energy: -127.943 bonds (distance) P-C4' energy: -125.816 flat angles C4'-P-C4' energy: -118.421 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -94.254 Dist. restrs. and SS energy: 103.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1140.338946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.338946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.962110 (E_RNA) where: Base-Base interactions energy: -759.590 where: short stacking energy: -376.042 Base-Backbone interact. energy: -2.400 local terms energy: -463.971852 where: bonds (distance) C4'-P energy: -107.124 bonds (distance) P-C4' energy: -108.603 flat angles C4'-P-C4' energy: -103.060 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -98.256 Dist. restrs. and SS energy: 85.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2239.568653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.568653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.899500 (E_RNA) where: Base-Base interactions energy: -1593.669 where: short stacking energy: -754.849 Base-Backbone interact. energy: -1.645 local terms energy: -738.585409 where: bonds (distance) C4'-P energy: -139.829 bonds (distance) P-C4' energy: -133.255 flat angles C4'-P-C4' energy: -157.404 flat angles P-C4'-P energy: -103.468 tors. eta vs tors. theta energy: -204.629 Dist. restrs. and SS energy: 94.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -2123.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.258569 (E_RNA) where: Base-Base interactions energy: -1484.896 where: short stacking energy: -648.438 Base-Backbone interact. energy: -2.482 local terms energy: -721.880571 where: bonds (distance) C4'-P energy: -129.024 bonds (distance) P-C4' energy: -140.336 flat angles C4'-P-C4' energy: -157.704 flat angles P-C4'-P energy: -102.253 tors. eta vs tors. theta energy: -192.564 Dist. restrs. and SS energy: 85.925 (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: 5 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -2032.320094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.320094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.922395 (E_RNA) where: Base-Base interactions energy: -1445.203 where: short stacking energy: -659.565 Base-Backbone interact. energy: -0.367 local terms energy: -668.352826 where: bonds (distance) C4'-P energy: -118.496 bonds (distance) P-C4' energy: -122.659 flat angles C4'-P-C4' energy: -138.438 flat angles P-C4'-P energy: -98.847 tors. eta vs tors. theta energy: -189.912 Dist. restrs. and SS energy: 81.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -1847.895653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.895653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.219700 (E_RNA) where: Base-Base interactions energy: -1305.557 where: short stacking energy: -609.271 Base-Backbone interact. energy: -2.805 local terms energy: -636.857825 where: bonds (distance) C4'-P energy: -91.067 bonds (distance) P-C4' energy: -140.384 flat angles C4'-P-C4' energy: -160.633 flat angles P-C4'-P energy: -76.359 tors. eta vs tors. theta energy: -168.415 Dist. restrs. and SS energy: 97.324 (S_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: 485 Temperature: 1.157143 Total energy: -1710.151702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.151702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.343862 (E_RNA) where: Base-Base interactions energy: -1206.828 where: short stacking energy: -515.743 Base-Backbone interact. energy: -1.889 local terms energy: -580.627102 where: bonds (distance) C4'-P energy: -118.330 bonds (distance) P-C4' energy: -115.519 flat angles C4'-P-C4' energy: -117.760 flat angles P-C4'-P energy: -84.962 tors. eta vs tors. theta energy: -144.055 Dist. restrs. and SS energy: 79.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -1605.992179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.992179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.731564 (E_RNA) where: Base-Base interactions energy: -1109.954 where: short stacking energy: -480.654 Base-Backbone interact. energy: -3.879 local terms energy: -589.897644 where: bonds (distance) C4'-P energy: -121.834 bonds (distance) P-C4' energy: -129.428 flat angles C4'-P-C4' energy: -114.152 flat angles P-C4'-P energy: -77.068 tors. eta vs tors. theta energy: -147.416 Dist. restrs. and SS energy: 97.739 (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: 3 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -1326.640827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1326.640827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.232469 (E_RNA) where: Base-Base interactions energy: -967.405 where: short stacking energy: -444.841 Base-Backbone interact. energy: 0.974 local terms energy: -475.801440 where: bonds (distance) C4'-P energy: -88.056 bonds (distance) P-C4' energy: -104.746 flat angles C4'-P-C4' energy: -113.817 flat angles P-C4'-P energy: -71.821 tors. eta vs tors. theta energy: -97.361 Dist. restrs. and SS energy: 115.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1245.660206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1245.660206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.340840 (E_RNA) where: Base-Base interactions energy: -819.757 where: short stacking energy: -428.553 Base-Backbone interact. energy: 0.546 local terms energy: -543.130373 where: bonds (distance) C4'-P energy: -115.825 bonds (distance) P-C4' energy: -116.654 flat angles C4'-P-C4' energy: -112.672 flat angles P-C4'-P energy: -86.197 tors. eta vs tors. theta energy: -111.781 Dist. restrs. and SS energy: 116.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2246.310268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.310268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.931712 (E_RNA) where: Base-Base interactions energy: -1550.860 where: short stacking energy: -696.360 Base-Backbone interact. energy: -2.826 local terms energy: -770.245205 where: bonds (distance) C4'-P energy: -147.795 bonds (distance) P-C4' energy: -139.079 flat angles C4'-P-C4' energy: -161.445 flat angles P-C4'-P energy: -108.073 tors. eta vs tors. theta energy: -213.854 Dist. restrs. and SS energy: 77.621 (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: 7 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -2181.881414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.881414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.765981 (E_RNA) where: Base-Base interactions energy: -1535.142 where: short stacking energy: -675.903 Base-Backbone interact. energy: 0.447 local terms energy: -722.070089 where: bonds (distance) C4'-P energy: -129.296 bonds (distance) P-C4' energy: -149.392 flat angles C4'-P-C4' energy: -147.461 flat angles P-C4'-P energy: -105.069 tors. eta vs tors. theta energy: -190.851 Dist. restrs. and SS energy: 74.885 (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: 5 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -2041.315291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.315291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.567044 (E_RNA) where: Base-Base interactions energy: -1453.131 where: short stacking energy: -652.294 Base-Backbone interact. energy: -1.397 local terms energy: -662.039608 where: bonds (distance) C4'-P energy: -116.440 bonds (distance) P-C4' energy: -110.706 flat angles C4'-P-C4' energy: -153.056 flat angles P-C4'-P energy: -86.548 tors. eta vs tors. theta energy: -195.289 Dist. restrs. and SS energy: 75.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -1842.521816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.521816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.878552 (E_RNA) where: Base-Base interactions energy: -1292.817 where: short stacking energy: -591.444 Base-Backbone interact. energy: 0.437 local terms energy: -640.498022 where: bonds (distance) C4'-P energy: -124.375 bonds (distance) P-C4' energy: -111.288 flat angles C4'-P-C4' energy: -138.948 flat angles P-C4'-P energy: -96.033 tors. eta vs tors. theta energy: -169.854 Dist. restrs. and SS energy: 90.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -1654.552241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.552241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.070638 (E_RNA) where: Base-Base interactions energy: -1128.538 where: short stacking energy: -486.800 Base-Backbone interact. energy: -1.374 local terms energy: -609.158539 where: bonds (distance) C4'-P energy: -120.201 bonds (distance) P-C4' energy: -138.876 flat angles C4'-P-C4' energy: -126.435 flat angles P-C4'-P energy: -86.593 tors. eta vs tors. theta energy: -137.054 Dist. restrs. and SS energy: 84.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -1632.929608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.929608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.980635 (E_RNA) where: Base-Base interactions energy: -1156.364 where: short stacking energy: -529.386 Base-Backbone interact. energy: -0.305 local terms energy: -574.312223 where: bonds (distance) C4'-P energy: -117.660 bonds (distance) P-C4' energy: -119.562 flat angles C4'-P-C4' energy: -129.143 flat angles P-C4'-P energy: -67.848 tors. eta vs tors. theta energy: -140.100 Dist. restrs. and SS energy: 98.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -1346.299825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.299825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.601374 (E_RNA) where: Base-Base interactions energy: -989.030 where: short stacking energy: -420.295 Base-Backbone interact. energy: 1.495 local terms energy: -469.066187 where: bonds (distance) C4'-P energy: -113.066 bonds (distance) P-C4' energy: -97.256 flat angles C4'-P-C4' energy: -120.638 flat angles P-C4'-P energy: -58.321 tors. eta vs tors. theta energy: -79.785 Dist. restrs. and SS energy: 110.302 (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: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1225.129691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1225.129691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.568300 (E_RNA) where: Base-Base interactions energy: -851.369 where: short stacking energy: -418.795 Base-Backbone interact. energy: 3.098 local terms energy: -465.296827 where: bonds (distance) C4'-P energy: -89.628 bonds (distance) P-C4' energy: -99.857 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -50.032 tors. eta vs tors. theta energy: -107.072 Dist. restrs. and SS energy: 88.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2290.991753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.991753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.774475 (E_RNA) where: Base-Base interactions energy: -1611.803 where: short stacking energy: -707.363 Base-Backbone interact. energy: -2.008 local terms energy: -762.963467 where: bonds (distance) C4'-P energy: -134.445 bonds (distance) P-C4' energy: -147.690 flat angles C4'-P-C4' energy: -165.638 flat angles P-C4'-P energy: -101.016 tors. eta vs tors. theta energy: -214.175 Dist. restrs. and SS energy: 85.783 (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: 7 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -2187.667615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.667615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.761473 (E_RNA) where: Base-Base interactions energy: -1525.333 where: short stacking energy: -673.025 Base-Backbone interact. energy: -0.424 local terms energy: -739.003933 where: bonds (distance) C4'-P energy: -134.453 bonds (distance) P-C4' energy: -155.635 flat angles C4'-P-C4' energy: -153.603 flat angles P-C4'-P energy: -103.370 tors. eta vs tors. theta energy: -191.943 Dist. restrs. and SS energy: 77.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -2049.057218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.057218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.374082 (E_RNA) where: Base-Base interactions energy: -1446.364 where: short stacking energy: -653.925 Base-Backbone interact. energy: -3.156 local terms energy: -681.853821 where: bonds (distance) C4'-P energy: -116.698 bonds (distance) P-C4' energy: -146.683 flat angles C4'-P-C4' energy: -149.698 flat angles P-C4'-P energy: -85.003 tors. eta vs tors. theta energy: -183.772 Dist. restrs. and SS energy: 82.317 (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: 6 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -1798.304359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.304359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.699272 (E_RNA) where: Base-Base interactions energy: -1298.851 where: short stacking energy: -587.323 Base-Backbone interact. energy: -0.427 local terms energy: -604.420870 where: bonds (distance) C4'-P energy: -128.051 bonds (distance) P-C4' energy: -107.360 flat angles C4'-P-C4' energy: -139.119 flat angles P-C4'-P energy: -77.470 tors. eta vs tors. theta energy: -152.421 Dist. restrs. and SS energy: 105.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -1657.567449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.567449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.708556 (E_RNA) where: Base-Base interactions energy: -1174.076 where: short stacking energy: -506.204 Base-Backbone interact. energy: -2.649 local terms energy: -557.983810 where: bonds (distance) C4'-P energy: -114.807 bonds (distance) P-C4' energy: -109.238 flat angles C4'-P-C4' energy: -126.132 flat angles P-C4'-P energy: -75.268 tors. eta vs tors. theta energy: -132.538 Dist. restrs. and SS energy: 77.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -1643.129551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.129551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.717115 (E_RNA) where: Base-Base interactions energy: -1169.549 where: short stacking energy: -517.091 Base-Backbone interact. energy: 2.602 local terms energy: -568.769499 where: bonds (distance) C4'-P energy: -95.126 bonds (distance) P-C4' energy: -134.266 flat angles C4'-P-C4' energy: -137.173 flat angles P-C4'-P energy: -63.965 tors. eta vs tors. theta energy: -138.240 Dist. restrs. and SS energy: 92.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -1299.877575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1299.877575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1402.974071 (E_RNA) where: Base-Base interactions energy: -896.355 where: short stacking energy: -390.187 Base-Backbone interact. energy: 1.850 local terms energy: -508.468452 where: bonds (distance) C4'-P energy: -118.028 bonds (distance) P-C4' energy: -95.267 flat angles C4'-P-C4' energy: -119.029 flat angles P-C4'-P energy: -81.364 tors. eta vs tors. theta energy: -94.780 Dist. restrs. and SS energy: 103.096 (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: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1218.861410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.861410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.727405 (E_RNA) where: Base-Base interactions energy: -826.958 where: short stacking energy: -388.531 Base-Backbone interact. energy: -2.772 local terms energy: -481.997378 where: bonds (distance) C4'-P energy: -100.279 bonds (distance) P-C4' energy: -115.021 flat angles C4'-P-C4' energy: -104.288 flat angles P-C4'-P energy: -63.233 tors. eta vs tors. theta energy: -99.177 Dist. restrs. and SS energy: 92.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2194.798980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.798980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.769778 (E_RNA) where: Base-Base interactions energy: -1510.243 where: short stacking energy: -690.802 Base-Backbone interact. energy: -2.906 local terms energy: -759.620181 where: bonds (distance) C4'-P energy: -162.194 bonds (distance) P-C4' energy: -136.645 flat angles C4'-P-C4' energy: -150.202 flat angles P-C4'-P energy: -104.544 tors. eta vs tors. theta energy: -206.036 Dist. restrs. and SS energy: 77.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -2191.665354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.665354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.344838 (E_RNA) where: Base-Base interactions energy: -1580.016 where: short stacking energy: -705.416 Base-Backbone interact. energy: -2.114 local terms energy: -694.214871 where: bonds (distance) C4'-P energy: -126.563 bonds (distance) P-C4' energy: -118.886 flat angles C4'-P-C4' energy: -151.790 flat angles P-C4'-P energy: -85.340 tors. eta vs tors. theta energy: -211.636 Dist. restrs. and SS energy: 84.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -2015.654748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.654748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.515211 (E_RNA) where: Base-Base interactions energy: -1416.889 where: short stacking energy: -599.189 Base-Backbone interact. energy: -2.572 local terms energy: -671.054109 where: bonds (distance) C4'-P energy: -115.362 bonds (distance) P-C4' energy: -132.115 flat angles C4'-P-C4' energy: -148.335 flat angles P-C4'-P energy: -93.569 tors. eta vs tors. theta energy: -181.674 Dist. restrs. and SS energy: 74.860 (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: 6 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -1842.265369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.265369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.330131 (E_RNA) where: Base-Base interactions energy: -1307.176 where: short stacking energy: -579.233 Base-Backbone interact. energy: -0.530 local terms energy: -629.624318 where: bonds (distance) C4'-P energy: -118.442 bonds (distance) P-C4' energy: -135.032 flat angles C4'-P-C4' energy: -132.176 flat angles P-C4'-P energy: -83.594 tors. eta vs tors. theta energy: -160.380 Dist. restrs. and SS energy: 95.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -1720.678658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.678658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.180542 (E_RNA) where: Base-Base interactions energy: -1202.418 where: short stacking energy: -524.457 Base-Backbone interact. energy: -0.354 local terms energy: -593.409194 where: bonds (distance) C4'-P energy: -130.182 bonds (distance) P-C4' energy: -117.190 flat angles C4'-P-C4' energy: -130.023 flat angles P-C4'-P energy: -69.270 tors. eta vs tors. theta energy: -146.744 Dist. restrs. and SS energy: 75.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -1637.178962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.178962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.684707 (E_RNA) where: Base-Base interactions energy: -1151.113 where: short stacking energy: -512.495 Base-Backbone interact. energy: -3.745 local terms energy: -575.827122 where: bonds (distance) C4'-P energy: -108.784 bonds (distance) P-C4' energy: -101.741 flat angles C4'-P-C4' energy: -134.774 flat angles P-C4'-P energy: -84.058 tors. eta vs tors. theta energy: -146.470 Dist. restrs. and SS energy: 93.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.285714 Total energy: -1216.818582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.818582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.305250 (E_RNA) where: Base-Base interactions energy: -831.640 where: short stacking energy: -359.583 Base-Backbone interact. energy: -1.244 local terms energy: -482.421032 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -99.794 flat angles C4'-P-C4' energy: -123.721 flat angles P-C4'-P energy: -71.693 tors. eta vs tors. theta energy: -87.453 Dist. restrs. and SS energy: 98.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1176.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.701534 (E_RNA) where: Base-Base interactions energy: -810.373 where: short stacking energy: -368.657 Base-Backbone interact. energy: -1.110 local terms energy: -476.218938 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -127.331 flat angles C4'-P-C4' energy: -105.361 flat angles P-C4'-P energy: -81.195 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 111.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2261.373944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.373944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.718006 (E_RNA) where: Base-Base interactions energy: -1570.150 where: short stacking energy: -696.042 Base-Backbone interact. energy: 2.581 local terms energy: -772.148275 where: bonds (distance) C4'-P energy: -146.717 bonds (distance) P-C4' energy: -154.098 flat angles C4'-P-C4' energy: -163.250 flat angles P-C4'-P energy: -106.607 tors. eta vs tors. theta energy: -201.476 Dist. restrs. and SS energy: 78.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -2184.726697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.726697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.486839 (E_RNA) where: Base-Base interactions energy: -1548.587 where: short stacking energy: -700.301 Base-Backbone interact. energy: -0.596 local terms energy: -718.303344 where: bonds (distance) C4'-P energy: -123.653 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -148.464 flat angles P-C4'-P energy: -104.513 tors. eta vs tors. theta energy: -201.423 Dist. restrs. and SS energy: 82.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -2013.832400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.832400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.255866 (E_RNA) where: Base-Base interactions energy: -1422.424 where: short stacking energy: -602.454 Base-Backbone interact. energy: -2.077 local terms energy: -671.754129 where: bonds (distance) C4'-P energy: -130.123 bonds (distance) P-C4' energy: -135.056 flat angles C4'-P-C4' energy: -136.669 flat angles P-C4'-P energy: -95.981 tors. eta vs tors. theta energy: -173.926 Dist. restrs. and SS energy: 82.423 (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: 6 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -1850.117541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.117541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.246161 (E_RNA) where: Base-Base interactions energy: -1301.066 where: short stacking energy: -571.072 Base-Backbone interact. energy: -2.734 local terms energy: -630.447117 where: bonds (distance) C4'-P energy: -114.966 bonds (distance) P-C4' energy: -128.606 flat angles C4'-P-C4' energy: -146.275 flat angles P-C4'-P energy: -83.407 tors. eta vs tors. theta energy: -157.193 Dist. restrs. and SS energy: 84.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -1748.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.055104 (E_RNA) where: Base-Base interactions energy: -1215.192 where: short stacking energy: -553.864 Base-Backbone interact. energy: -3.833 local terms energy: -616.030193 where: bonds (distance) C4'-P energy: -121.876 bonds (distance) P-C4' energy: -118.535 flat angles C4'-P-C4' energy: -143.440 flat angles P-C4'-P energy: -79.529 tors. eta vs tors. theta energy: -152.650 Dist. restrs. and SS energy: 86.413 (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: 8 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -1643.611062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.611062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.606037 (E_RNA) where: Base-Base interactions energy: -1165.339 where: short stacking energy: -497.139 Base-Backbone interact. energy: -2.213 local terms energy: -579.054173 where: bonds (distance) C4'-P energy: -127.653 bonds (distance) P-C4' energy: -115.940 flat angles C4'-P-C4' energy: -128.637 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -138.233 Dist. restrs. and SS energy: 102.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -1287.567680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.567680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.802735 (E_RNA) where: Base-Base interactions energy: -893.153 where: short stacking energy: -388.723 Base-Backbone interact. energy: -3.901 local terms energy: -500.748687 where: bonds (distance) C4'-P energy: -110.670 bonds (distance) P-C4' energy: -125.048 flat angles C4'-P-C4' energy: -116.553 flat angles P-C4'-P energy: -59.907 tors. eta vs tors. theta energy: -88.571 Dist. restrs. and SS energy: 110.235 (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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1166.702230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.702230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.031429 (E_RNA) where: Base-Base interactions energy: -804.934 where: short stacking energy: -388.207 Base-Backbone interact. energy: 1.077 local terms energy: -471.174764 where: bonds (distance) C4'-P energy: -109.402 bonds (distance) P-C4' energy: -87.853 flat angles C4'-P-C4' energy: -128.105 flat angles P-C4'-P energy: -61.183 tors. eta vs tors. theta energy: -84.632 Dist. restrs. and SS energy: 108.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2213.185306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.185306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.465241 (E_RNA) where: Base-Base interactions energy: -1562.889 where: short stacking energy: -718.627 Base-Backbone interact. energy: -3.119 local terms energy: -726.456663 where: bonds (distance) C4'-P energy: -124.422 bonds (distance) P-C4' energy: -137.395 flat angles C4'-P-C4' energy: -162.612 flat angles P-C4'-P energy: -92.216 tors. eta vs tors. theta energy: -209.811 Dist. restrs. and SS energy: 79.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -2178.933019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.933019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.081197 (E_RNA) where: Base-Base interactions energy: -1520.625 where: short stacking energy: -661.207 Base-Backbone interact. energy: -4.345 local terms energy: -736.111239 where: bonds (distance) C4'-P energy: -127.964 bonds (distance) P-C4' energy: -142.728 flat angles C4'-P-C4' energy: -144.397 flat angles P-C4'-P energy: -117.465 tors. eta vs tors. theta energy: -203.557 Dist. restrs. and SS energy: 82.148 (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: 5 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -2015.283323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.283323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.196616 (E_RNA) where: Base-Base interactions energy: -1404.606 where: short stacking energy: -623.905 Base-Backbone interact. energy: -3.665 local terms energy: -681.925350 where: bonds (distance) C4'-P energy: -126.727 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -147.631 flat angles P-C4'-P energy: -89.852 tors. eta vs tors. theta energy: -176.824 Dist. restrs. and SS energy: 74.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -1856.166430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.166430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.942821 (E_RNA) where: Base-Base interactions energy: -1314.284 where: short stacking energy: -568.055 Base-Backbone interact. energy: -3.935 local terms energy: -626.723819 where: bonds (distance) C4'-P energy: -130.735 bonds (distance) P-C4' energy: -117.790 flat angles C4'-P-C4' energy: -137.369 flat angles P-C4'-P energy: -80.256 tors. eta vs tors. theta energy: -160.574 Dist. restrs. and SS energy: 88.776 (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: 2 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -1713.685397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.685397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.709397 (E_RNA) where: Base-Base interactions energy: -1172.652 where: short stacking energy: -524.747 Base-Backbone interact. energy: -3.539 local terms energy: -615.518783 where: bonds (distance) C4'-P energy: -117.194 bonds (distance) P-C4' energy: -125.909 flat angles C4'-P-C4' energy: -141.602 flat angles P-C4'-P energy: -85.566 tors. eta vs tors. theta energy: -145.248 Dist. restrs. and SS energy: 78.024 (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: 490 Temperature: 1.221429 Total energy: -1629.374783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.374783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.484849 (E_RNA) where: Base-Base interactions energy: -1161.359 where: short stacking energy: -519.121 Base-Backbone interact. energy: -0.674 local terms energy: -574.451942 where: bonds (distance) C4'-P energy: -128.271 bonds (distance) P-C4' energy: -116.236 flat angles C4'-P-C4' energy: -122.092 flat angles P-C4'-P energy: -67.209 tors. eta vs tors. theta energy: -140.643 Dist. restrs. and SS energy: 107.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -1324.001796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1324.001796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1444.720550 (E_RNA) where: Base-Base interactions energy: -887.775 where: short stacking energy: -402.793 Base-Backbone interact. energy: 2.803 local terms energy: -559.748172 where: bonds (distance) C4'-P energy: -125.986 bonds (distance) P-C4' energy: -118.097 flat angles C4'-P-C4' energy: -146.157 flat angles P-C4'-P energy: -69.361 tors. eta vs tors. theta energy: -100.147 Dist. restrs. and SS energy: 120.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1092.621726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.621726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.934193 (E_RNA) where: Base-Base interactions energy: -736.524 where: short stacking energy: -336.511 Base-Backbone interact. energy: 0.041 local terms energy: -451.451053 where: bonds (distance) C4'-P energy: -102.104 bonds (distance) P-C4' energy: -116.478 flat angles C4'-P-C4' energy: -98.232 flat angles P-C4'-P energy: -57.465 tors. eta vs tors. theta energy: -77.173 Dist. restrs. and SS energy: 95.312 (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: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2240.025161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.025161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.145630 (E_RNA) where: Base-Base interactions energy: -1571.933 where: short stacking energy: -710.106 Base-Backbone interact. energy: -0.054 local terms energy: -743.158127 where: bonds (distance) C4'-P energy: -118.637 bonds (distance) P-C4' energy: -149.289 flat angles C4'-P-C4' energy: -157.814 flat angles P-C4'-P energy: -107.215 tors. eta vs tors. theta energy: -210.202 Dist. restrs. and SS energy: 75.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -2183.233058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.233058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.261915 (E_RNA) where: Base-Base interactions energy: -1533.789 where: short stacking energy: -677.715 Base-Backbone interact. energy: -3.123 local terms energy: -726.349831 where: bonds (distance) C4'-P energy: -127.887 bonds (distance) P-C4' energy: -137.849 flat angles C4'-P-C4' energy: -144.910 flat angles P-C4'-P energy: -99.720 tors. eta vs tors. theta energy: -215.985 Dist. restrs. and SS energy: 80.029 (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: 5 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -2033.799615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.799615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.752549 (E_RNA) where: Base-Base interactions energy: -1400.887 where: short stacking energy: -617.485 Base-Backbone interact. energy: 2.146 local terms energy: -712.011067 where: bonds (distance) C4'-P energy: -137.121 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -151.747 flat angles P-C4'-P energy: -88.818 tors. eta vs tors. theta energy: -183.129 Dist. restrs. and SS energy: 76.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -1880.477466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.477466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.739984 (E_RNA) where: Base-Base interactions energy: -1316.995 where: short stacking energy: -585.588 Base-Backbone interact. energy: 4.869 local terms energy: -662.613022 where: bonds (distance) C4'-P energy: -120.704 bonds (distance) P-C4' energy: -136.539 flat angles C4'-P-C4' energy: -156.061 flat angles P-C4'-P energy: -86.382 tors. eta vs tors. theta energy: -162.927 Dist. restrs. and SS energy: 94.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -1747.660056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.660056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.658401 (E_RNA) where: Base-Base interactions energy: -1215.240 where: short stacking energy: -534.151 Base-Backbone interact. energy: 0.328 local terms energy: -610.745857 where: bonds (distance) C4'-P energy: -124.088 bonds (distance) P-C4' energy: -133.020 flat angles C4'-P-C4' energy: -128.984 flat angles P-C4'-P energy: -71.553 tors. eta vs tors. theta energy: -153.101 Dist. restrs. and SS energy: 77.998 (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: 8 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -1650.307864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.307864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.148307 (E_RNA) where: Base-Base interactions energy: -1152.332 where: short stacking energy: -509.896 Base-Backbone interact. energy: -1.733 local terms energy: -605.082879 where: bonds (distance) C4'-P energy: -118.126 bonds (distance) P-C4' energy: -137.348 flat angles C4'-P-C4' energy: -121.399 flat angles P-C4'-P energy: -83.655 tors. eta vs tors. theta energy: -144.555 Dist. restrs. and SS energy: 108.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -1307.341664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1307.341664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.736903 (E_RNA) where: Base-Base interactions energy: -925.277 where: short stacking energy: -394.128 Base-Backbone interact. energy: -3.326 local terms energy: -486.133593 where: bonds (distance) C4'-P energy: -112.866 bonds (distance) P-C4' energy: -107.614 flat angles C4'-P-C4' energy: -106.884 flat angles P-C4'-P energy: -70.698 tors. eta vs tors. theta energy: -88.073 Dist. restrs. and SS energy: 107.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1177.898850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1177.898850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.839531 (E_RNA) where: Base-Base interactions energy: -812.795 where: short stacking energy: -387.660 Base-Backbone interact. energy: -1.909 local terms energy: -470.135430 where: bonds (distance) C4'-P energy: -90.955 bonds (distance) P-C4' energy: -117.012 flat angles C4'-P-C4' energy: -105.663 flat angles P-C4'-P energy: -59.600 tors. eta vs tors. theta energy: -96.906 Dist. restrs. and SS energy: 106.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -2229.061303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.061303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.306218 (E_RNA) where: Base-Base interactions energy: -1564.146 where: short stacking energy: -708.167 Base-Backbone interact. energy: 1.537 local terms energy: -748.697219 where: bonds (distance) C4'-P energy: -134.700 bonds (distance) P-C4' energy: -135.942 flat angles C4'-P-C4' energy: -154.079 flat angles P-C4'-P energy: -108.890 tors. eta vs tors. theta energy: -215.086 Dist. restrs. and SS energy: 82.245 (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: 7 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -2184.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.881774 (E_RNA) where: Base-Base interactions energy: -1533.830 where: short stacking energy: -692.550 Base-Backbone interact. energy: -1.988 local terms energy: -729.063661 where: bonds (distance) C4'-P energy: -128.993 bonds (distance) P-C4' energy: -133.106 flat angles C4'-P-C4' energy: -158.280 flat angles P-C4'-P energy: -95.886 tors. eta vs tors. theta energy: -212.798 Dist. restrs. and SS energy: 79.917 (S_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: 492 Temperature: 1.028571 Total energy: -2010.778585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.778585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.849163 (E_RNA) where: Base-Base interactions energy: -1406.970 where: short stacking energy: -637.659 Base-Backbone interact. energy: 2.286 local terms energy: -685.164788 where: bonds (distance) C4'-P energy: -129.124 bonds (distance) P-C4' energy: -144.595 flat angles C4'-P-C4' energy: -147.196 flat angles P-C4'-P energy: -89.102 tors. eta vs tors. theta energy: -175.147 Dist. restrs. and SS energy: 79.071 (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: 6 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -1920.882503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.882503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.496783 (E_RNA) where: Base-Base interactions energy: -1345.750 where: short stacking energy: -588.116 Base-Backbone interact. energy: 2.790 local terms energy: -665.536837 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -143.164 flat angles C4'-P-C4' energy: -142.181 flat angles P-C4'-P energy: -89.655 tors. eta vs tors. theta energy: -166.984 Dist. restrs. and SS energy: 87.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -1713.718744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.718744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.960165 (E_RNA) where: Base-Base interactions energy: -1213.487 where: short stacking energy: -530.013 Base-Backbone interact. energy: -3.704 local terms energy: -584.769373 where: bonds (distance) C4'-P energy: -110.497 bonds (distance) P-C4' energy: -115.556 flat angles C4'-P-C4' energy: -130.178 flat angles P-C4'-P energy: -83.767 tors. eta vs tors. theta energy: -144.771 Dist. restrs. and SS energy: 88.241 (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: 8 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -1660.693012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.693012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.876557 (E_RNA) where: Base-Base interactions energy: -1183.543 where: short stacking energy: -541.668 Base-Backbone interact. energy: -8.071 local terms energy: -562.263189 where: bonds (distance) C4'-P energy: -109.320 bonds (distance) P-C4' energy: -108.023 flat angles C4'-P-C4' energy: -121.038 flat angles P-C4'-P energy: -76.539 tors. eta vs tors. theta energy: -147.343 Dist. restrs. and SS energy: 93.184 (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: 3 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -1354.542782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1354.542782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.022099 (E_RNA) where: Base-Base interactions energy: -937.955 where: short stacking energy: -419.008 Base-Backbone interact. energy: -1.057 local terms energy: -519.010497 where: bonds (distance) C4'-P energy: -113.858 bonds (distance) P-C4' energy: -110.990 flat angles C4'-P-C4' energy: -127.378 flat angles P-C4'-P energy: -68.385 tors. eta vs tors. theta energy: -98.398 Dist. restrs. and SS energy: 103.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1136.414134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.414134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.273542 (E_RNA) where: Base-Base interactions energy: -760.386 where: short stacking energy: -370.686 Base-Backbone interact. energy: -2.815 local terms energy: -485.072193 where: bonds (distance) C4'-P energy: -112.251 bonds (distance) P-C4' energy: -120.900 flat angles C4'-P-C4' energy: -111.440 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -84.652 Dist. restrs. and SS energy: 111.859 (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: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -2228.930134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.930134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.606688 (E_RNA) where: Base-Base interactions energy: -1546.428 where: short stacking energy: -695.482 Base-Backbone interact. energy: -1.854 local terms energy: -759.324578 where: bonds (distance) C4'-P energy: -131.708 bonds (distance) P-C4' energy: -146.742 flat angles C4'-P-C4' energy: -158.640 flat angles P-C4'-P energy: -109.032 tors. eta vs tors. theta energy: -213.202 Dist. restrs. and SS energy: 78.677 (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: 493 Temperature: 0.964286 Total energy: -2161.594519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.594519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.322379 (E_RNA) where: Base-Base interactions energy: -1504.363 where: short stacking energy: -697.017 Base-Backbone interact. energy: -3.080 local terms energy: -731.879049 where: bonds (distance) C4'-P energy: -129.112 bonds (distance) P-C4' energy: -150.003 flat angles C4'-P-C4' energy: -150.274 flat angles P-C4'-P energy: -104.072 tors. eta vs tors. theta energy: -198.418 Dist. restrs. and SS energy: 77.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -2011.692124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.692124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.658029 (E_RNA) where: Base-Base interactions energy: -1402.547 where: short stacking energy: -658.141 Base-Backbone interact. energy: -3.653 local terms energy: -684.457807 where: bonds (distance) C4'-P energy: -135.092 bonds (distance) P-C4' energy: -127.297 flat angles C4'-P-C4' energy: -155.656 flat angles P-C4'-P energy: -86.273 tors. eta vs tors. theta energy: -180.140 Dist. restrs. and SS energy: 78.966 (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: 6 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -1930.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.834191 (E_RNA) where: Base-Base interactions energy: -1342.687 where: short stacking energy: -589.375 Base-Backbone interact. energy: -4.742 local terms energy: -660.405077 where: bonds (distance) C4'-P energy: -125.778 bonds (distance) P-C4' energy: -123.337 flat angles C4'-P-C4' energy: -144.625 flat angles P-C4'-P energy: -91.183 tors. eta vs tors. theta energy: -175.482 Dist. restrs. and SS energy: 77.595 (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: 2 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -1701.316069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.316069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.777287 (E_RNA) where: Base-Base interactions energy: -1195.625 where: short stacking energy: -535.387 Base-Backbone interact. energy: 0.162 local terms energy: -579.314583 where: bonds (distance) C4'-P energy: -118.609 bonds (distance) P-C4' energy: -100.690 flat angles C4'-P-C4' energy: -139.851 flat angles P-C4'-P energy: -80.804 tors. eta vs tors. theta energy: -139.361 Dist. restrs. and SS energy: 73.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -1659.583350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.583350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.869840 (E_RNA) where: Base-Base interactions energy: -1188.588 where: short stacking energy: -514.892 Base-Backbone interact. energy: -0.168 local terms energy: -578.113177 where: bonds (distance) C4'-P energy: -128.020 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -106.754 flat angles P-C4'-P energy: -78.506 tors. eta vs tors. theta energy: -139.410 Dist. restrs. and SS energy: 107.286 (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: 3 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -1305.390538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1305.390538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1410.611361 (E_RNA) where: Base-Base interactions energy: -959.994 where: short stacking energy: -406.158 Base-Backbone interact. energy: -3.108 local terms energy: -447.509432 where: bonds (distance) C4'-P energy: -94.468 bonds (distance) P-C4' energy: -96.779 flat angles C4'-P-C4' energy: -106.671 flat angles P-C4'-P energy: -48.091 tors. eta vs tors. theta energy: -101.501 Dist. restrs. and SS energy: 105.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1185.605227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.605227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.484897 (E_RNA) where: Base-Base interactions energy: -835.585 where: short stacking energy: -383.479 Base-Backbone interact. energy: -4.048 local terms energy: -442.851754 where: bonds (distance) C4'-P energy: -101.568 bonds (distance) P-C4' energy: -94.259 flat angles C4'-P-C4' energy: -106.190 flat angles P-C4'-P energy: -56.328 tors. eta vs tors. theta energy: -84.507 Dist. restrs. and SS energy: 96.880 (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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -2239.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.768095 (E_RNA) where: Base-Base interactions energy: -1563.890 where: short stacking energy: -704.608 Base-Backbone interact. energy: -4.423 local terms energy: -756.455145 where: bonds (distance) C4'-P energy: -143.798 bonds (distance) P-C4' energy: -135.423 flat angles C4'-P-C4' energy: -156.297 flat angles P-C4'-P energy: -108.544 tors. eta vs tors. theta energy: -212.392 Dist. restrs. and SS energy: 84.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -2162.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.925161 (E_RNA) where: Base-Base interactions energy: -1516.038 where: short stacking energy: -689.162 Base-Backbone interact. energy: -3.687 local terms energy: -722.200371 where: bonds (distance) C4'-P energy: -136.295 bonds (distance) P-C4' energy: -128.462 flat angles C4'-P-C4' energy: -150.871 flat angles P-C4'-P energy: -104.942 tors. eta vs tors. theta energy: -201.630 Dist. restrs. and SS energy: 79.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -2007.963747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.963747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.275183 (E_RNA) where: Base-Base interactions energy: -1396.832 where: short stacking energy: -647.942 Base-Backbone interact. energy: -0.604 local terms energy: -688.838925 where: bonds (distance) C4'-P energy: -138.082 bonds (distance) P-C4' energy: -132.650 flat angles C4'-P-C4' energy: -153.813 flat angles P-C4'-P energy: -90.859 tors. eta vs tors. theta energy: -173.434 Dist. restrs. and SS energy: 78.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -1924.561015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.561015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.408134 (E_RNA) where: Base-Base interactions energy: -1355.995 where: short stacking energy: -620.064 Base-Backbone interact. energy: -2.208 local terms energy: -649.205137 where: bonds (distance) C4'-P energy: -127.752 bonds (distance) P-C4' energy: -115.916 flat angles C4'-P-C4' energy: -131.100 flat angles P-C4'-P energy: -97.400 tors. eta vs tors. theta energy: -177.037 Dist. restrs. and SS energy: 82.847 (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: 2 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -1793.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.535447 (E_RNA) where: Base-Base interactions energy: -1266.785 where: short stacking energy: -557.351 Base-Backbone interact. energy: -4.979 local terms energy: -604.770994 where: bonds (distance) C4'-P energy: -110.672 bonds (distance) P-C4' energy: -126.392 flat angles C4'-P-C4' energy: -123.164 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -152.507 Dist. restrs. and SS energy: 83.465 (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: 8 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -1661.420168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.420168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.610334 (E_RNA) where: Base-Base interactions energy: -1171.100 where: short stacking energy: -517.619 Base-Backbone interact. energy: -4.347 local terms energy: -569.163000 where: bonds (distance) C4'-P energy: -109.166 bonds (distance) P-C4' energy: -137.893 flat angles C4'-P-C4' energy: -118.774 flat angles P-C4'-P energy: -69.264 tors. eta vs tors. theta energy: -134.066 Dist. restrs. and SS energy: 83.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -1315.945733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1315.945733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.543334 (E_RNA) where: Base-Base interactions energy: -910.419 where: short stacking energy: -402.070 Base-Backbone interact. energy: 1.447 local terms energy: -509.570833 where: bonds (distance) C4'-P energy: -103.041 bonds (distance) P-C4' energy: -114.504 flat angles C4'-P-C4' energy: -119.644 flat angles P-C4'-P energy: -67.354 tors. eta vs tors. theta energy: -105.027 Dist. restrs. and SS energy: 102.598 (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: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -1207.884136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1207.884136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.574309 (E_RNA) where: Base-Base interactions energy: -817.989 where: short stacking energy: -356.852 Base-Backbone interact. energy: 0.906 local terms energy: -505.491747 where: bonds (distance) C4'-P energy: -117.141 bonds (distance) P-C4' energy: -108.494 flat angles C4'-P-C4' energy: -117.518 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 114.690 (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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -2226.487390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.487390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.539223 (E_RNA) where: Base-Base interactions energy: -1555.874 where: short stacking energy: -699.900 Base-Backbone interact. energy: -1.671 local terms energy: -754.994108 where: bonds (distance) C4'-P energy: -144.348 bonds (distance) P-C4' energy: -131.979 flat angles C4'-P-C4' energy: -161.455 flat angles P-C4'-P energy: -106.293 tors. eta vs tors. theta energy: -210.919 Dist. restrs. and SS energy: 86.052 (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: 7 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -2160.885068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.885068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.296046 (E_RNA) where: Base-Base interactions energy: -1512.464 where: short stacking energy: -687.893 Base-Backbone interact. energy: -3.199 local terms energy: -727.633802 where: bonds (distance) C4'-P energy: -126.548 bonds (distance) P-C4' energy: -145.652 flat angles C4'-P-C4' energy: -146.272 flat angles P-C4'-P energy: -111.744 tors. eta vs tors. theta energy: -197.419 Dist. restrs. and SS energy: 82.411 (S_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: 495 Temperature: 1.028571 Total energy: -2048.852953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.852953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.928521 (E_RNA) where: Base-Base interactions energy: -1450.340 where: short stacking energy: -662.205 Base-Backbone interact. energy: -1.094 local terms energy: -678.494830 where: bonds (distance) C4'-P energy: -114.403 bonds (distance) P-C4' energy: -138.036 flat angles C4'-P-C4' energy: -153.035 flat angles P-C4'-P energy: -79.767 tors. eta vs tors. theta energy: -193.254 Dist. restrs. and SS energy: 81.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -1883.686859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.686859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.096572 (E_RNA) where: Base-Base interactions energy: -1324.067 where: short stacking energy: -582.853 Base-Backbone interact. energy: -2.292 local terms energy: -647.737374 where: bonds (distance) C4'-P energy: -135.705 bonds (distance) P-C4' energy: -117.711 flat angles C4'-P-C4' energy: -148.487 flat angles P-C4'-P energy: -77.906 tors. eta vs tors. theta energy: -167.928 Dist. restrs. and SS energy: 90.410 (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: 2 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -1779.217864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.217864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.761755 (E_RNA) where: Base-Base interactions energy: -1245.955 where: short stacking energy: -548.160 Base-Backbone interact. energy: -3.282 local terms energy: -615.524806 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -114.294 flat angles C4'-P-C4' energy: -126.136 flat angles P-C4'-P energy: -94.260 tors. eta vs tors. theta energy: -144.248 Dist. restrs. and SS energy: 85.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -1625.525063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.525063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.761436 (E_RNA) where: Base-Base interactions energy: -1161.209 where: short stacking energy: -527.428 Base-Backbone interact. energy: -0.907 local terms energy: -570.645785 where: bonds (distance) C4'-P energy: -103.374 bonds (distance) P-C4' energy: -112.910 flat angles C4'-P-C4' energy: -119.990 flat angles P-C4'-P energy: -79.538 tors. eta vs tors. theta energy: -154.834 Dist. restrs. and SS energy: 107.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -1276.644811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.644811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1372.933849 (E_RNA) where: Base-Base interactions energy: -919.811 where: short stacking energy: -394.500 Base-Backbone interact. energy: 0.980 local terms energy: -454.102952 where: bonds (distance) C4'-P energy: -93.559 bonds (distance) P-C4' energy: -102.829 flat angles C4'-P-C4' energy: -111.129 flat angles P-C4'-P energy: -71.975 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 96.289 (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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -1200.255388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.255388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.561257 (E_RNA) where: Base-Base interactions energy: -828.536 where: short stacking energy: -353.167 Base-Backbone interact. energy: 5.516 local terms energy: -486.541656 where: bonds (distance) C4'-P energy: -109.482 bonds (distance) P-C4' energy: -113.962 flat angles C4'-P-C4' energy: -112.049 flat angles P-C4'-P energy: -64.556 tors. eta vs tors. theta energy: -86.493 Dist. restrs. and SS energy: 109.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -2271.419072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.419072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.594081 (E_RNA) where: Base-Base interactions energy: -1591.941 where: short stacking energy: -689.363 Base-Backbone interact. energy: -1.989 local terms energy: -758.664114 where: bonds (distance) C4'-P energy: -141.324 bonds (distance) P-C4' energy: -153.909 flat angles C4'-P-C4' energy: -150.476 flat angles P-C4'-P energy: -105.037 tors. eta vs tors. theta energy: -207.917 Dist. restrs. and SS energy: 81.175 (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: 7 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -2207.807073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.807073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.105704 (E_RNA) where: Base-Base interactions energy: -1542.271 where: short stacking energy: -721.952 Base-Backbone interact. energy: 2.275 local terms energy: -754.109982 where: bonds (distance) C4'-P energy: -144.436 bonds (distance) P-C4' energy: -123.636 flat angles C4'-P-C4' energy: -169.845 flat angles P-C4'-P energy: -105.793 tors. eta vs tors. theta energy: -210.401 Dist. restrs. and SS energy: 86.299 (S_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: 496 Temperature: 1.028571 Total energy: -2029.018322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.018322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.158843 (E_RNA) where: Base-Base interactions energy: -1427.915 where: short stacking energy: -653.878 Base-Backbone interact. energy: -0.058 local terms energy: -685.185302 where: bonds (distance) C4'-P energy: -128.231 bonds (distance) P-C4' energy: -128.214 flat angles C4'-P-C4' energy: -150.696 flat angles P-C4'-P energy: -91.946 tors. eta vs tors. theta energy: -186.098 Dist. restrs. and SS energy: 84.141 (S_DIST_RNA) chem. 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: 1.092857 Total energy: -1909.749092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.749092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.791691 (E_RNA) where: Base-Base interactions energy: -1347.782 where: short stacking energy: -613.864 Base-Backbone interact. energy: -2.493 local terms energy: -646.517367 where: bonds (distance) C4'-P energy: -121.123 bonds (distance) P-C4' energy: -119.800 flat angles C4'-P-C4' energy: -145.604 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -176.416 Dist. restrs. and SS energy: 87.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -1700.841371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.841371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.302794 (E_RNA) where: Base-Base interactions energy: -1214.792 where: short stacking energy: -521.010 Base-Backbone interact. energy: 0.349 local terms energy: -569.859387 where: bonds (distance) C4'-P energy: -116.063 bonds (distance) P-C4' energy: -105.589 flat angles C4'-P-C4' energy: -124.122 flat angles P-C4'-P energy: -87.339 tors. eta vs tors. theta energy: -136.747 Dist. restrs. and SS energy: 83.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -1578.501144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.501144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.918802 (E_RNA) where: Base-Base interactions energy: -1112.286 where: short stacking energy: -501.147 Base-Backbone interact. energy: 0.332 local terms energy: -578.964364 where: bonds (distance) C4'-P energy: -103.472 bonds (distance) P-C4' energy: -119.112 flat angles C4'-P-C4' energy: -146.409 flat angles P-C4'-P energy: -83.320 tors. eta vs tors. theta energy: -126.652 Dist. restrs. and SS energy: 112.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -1336.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.005947 (E_RNA) where: Base-Base interactions energy: -922.315 where: short stacking energy: -405.661 Base-Backbone interact. energy: -3.060 local terms energy: -516.631312 where: bonds (distance) C4'-P energy: -119.584 bonds (distance) P-C4' energy: -100.465 flat angles C4'-P-C4' energy: -137.249 flat angles P-C4'-P energy: -72.592 tors. eta vs tors. theta energy: -86.742 Dist. restrs. and SS energy: 105.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -1136.861079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.861079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1233.582297 (E_RNA) where: Base-Base interactions energy: -803.137 where: short stacking energy: -368.078 Base-Backbone interact. energy: -3.288 local terms energy: -427.157817 where: bonds (distance) C4'-P energy: -80.571 bonds (distance) P-C4' energy: -95.487 flat angles C4'-P-C4' energy: -103.996 flat angles P-C4'-P energy: -59.647 tors. eta vs tors. theta energy: -87.458 Dist. restrs. and SS energy: 96.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -2233.484936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.484936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.634623 (E_RNA) where: Base-Base interactions energy: -1557.561 where: short stacking energy: -697.342 Base-Backbone interact. energy: -3.558 local terms energy: -750.515753 where: bonds (distance) C4'-P energy: -136.871 bonds (distance) P-C4' energy: -142.174 flat angles C4'-P-C4' energy: -164.029 flat angles P-C4'-P energy: -104.032 tors. eta vs tors. theta energy: -203.409 Dist. restrs. and SS energy: 78.150 (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: 497 Temperature: 0.964286 Total energy: -2199.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.405142 (E_RNA) where: Base-Base interactions energy: -1550.310 where: short stacking energy: -691.542 Base-Backbone interact. energy: 5.524 local terms energy: -737.619503 where: bonds (distance) C4'-P energy: -135.349 bonds (distance) P-C4' energy: -134.986 flat angles C4'-P-C4' energy: -160.247 flat angles P-C4'-P energy: -99.767 tors. eta vs tors. theta energy: -207.270 Dist. restrs. and SS energy: 83.195 (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: 5 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -2021.333082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.905463 (E_RNA) where: Base-Base interactions energy: -1419.174 where: short stacking energy: -645.794 Base-Backbone interact. energy: -4.535 local terms energy: -674.196978 where: bonds (distance) C4'-P energy: -119.149 bonds (distance) P-C4' energy: -133.120 flat angles C4'-P-C4' energy: -136.439 flat angles P-C4'-P energy: -89.911 tors. eta vs tors. theta energy: -195.578 Dist. restrs. and SS energy: 76.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -1829.165543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.165543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.448232 (E_RNA) where: Base-Base interactions energy: -1322.055 where: short stacking energy: -593.659 Base-Backbone interact. energy: -0.759 local terms energy: -604.634066 where: bonds (distance) C4'-P energy: -111.075 bonds (distance) P-C4' energy: -122.548 flat angles C4'-P-C4' energy: -132.546 flat angles P-C4'-P energy: -75.554 tors. eta vs tors. theta energy: -162.912 Dist. restrs. and SS energy: 98.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -1708.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.534461 (E_RNA) where: Base-Base interactions energy: -1224.435 where: short stacking energy: -527.422 Base-Backbone interact. energy: -0.141 local terms energy: -560.958377 where: bonds (distance) C4'-P energy: -107.317 bonds (distance) P-C4' energy: -132.086 flat angles C4'-P-C4' energy: -129.156 flat angles P-C4'-P energy: -61.787 tors. eta vs tors. theta energy: -130.612 Dist. restrs. and SS energy: 77.281 (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: 8 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -1584.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.364390 (E_RNA) where: Base-Base interactions energy: -1126.659 where: short stacking energy: -508.731 Base-Backbone interact. energy: 0.060 local terms energy: -568.765615 where: bonds (distance) C4'-P energy: -124.620 bonds (distance) P-C4' energy: -117.294 flat angles C4'-P-C4' energy: -135.338 flat angles P-C4'-P energy: -73.078 tors. eta vs tors. theta energy: -118.436 Dist. restrs. and SS energy: 111.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -1339.595744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1339.595744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.109432 (E_RNA) where: Base-Base interactions energy: -956.845 where: short stacking energy: -402.584 Base-Backbone interact. energy: 2.087 local terms energy: -487.350715 where: bonds (distance) C4'-P energy: -97.809 bonds (distance) P-C4' energy: -108.916 flat angles C4'-P-C4' energy: -120.201 flat angles P-C4'-P energy: -61.016 tors. eta vs tors. theta energy: -99.409 Dist. restrs. and SS energy: 102.514 (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: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -1160.224375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1160.224375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.367683 (E_RNA) where: Base-Base interactions energy: -816.081 where: short stacking energy: -368.889 Base-Backbone interact. energy: 2.269 local terms energy: -443.556171 where: bonds (distance) C4'-P energy: -103.028 bonds (distance) P-C4' energy: -111.271 flat angles C4'-P-C4' energy: -96.407 flat angles P-C4'-P energy: -44.304 tors. eta vs tors. theta energy: -88.547 Dist. restrs. and SS energy: 97.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -2209.405741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.405741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.593877 (E_RNA) where: Base-Base interactions energy: -1557.638 where: short stacking energy: -714.464 Base-Backbone interact. energy: 1.029 local terms energy: -729.984968 where: bonds (distance) C4'-P energy: -122.456 bonds (distance) P-C4' energy: -141.432 flat angles C4'-P-C4' energy: -162.300 flat angles P-C4'-P energy: -98.572 tors. eta vs tors. theta energy: -205.224 Dist. restrs. and SS energy: 77.188 (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: 7 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -2147.779000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.779000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.152832 (E_RNA) where: Base-Base interactions energy: -1505.320 where: short stacking energy: -694.153 Base-Backbone interact. energy: 2.172 local terms energy: -729.004909 where: bonds (distance) C4'-P energy: -132.480 bonds (distance) P-C4' energy: -150.508 flat angles C4'-P-C4' energy: -159.421 flat angles P-C4'-P energy: -86.150 tors. eta vs tors. theta energy: -200.446 Dist. restrs. and SS energy: 84.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -2054.437049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.437049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.840857 (E_RNA) where: Base-Base interactions energy: -1424.251 where: short stacking energy: -654.501 Base-Backbone interact. energy: -2.607 local terms energy: -713.983439 where: bonds (distance) C4'-P energy: -133.148 bonds (distance) P-C4' energy: -129.527 flat angles C4'-P-C4' energy: -155.273 flat angles P-C4'-P energy: -103.695 tors. eta vs tors. theta energy: -192.341 Dist. restrs. and SS energy: 86.404 (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: 6 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -1815.628385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.628385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.715170 (E_RNA) where: Base-Base interactions energy: -1259.135 where: short stacking energy: -569.012 Base-Backbone interact. energy: 1.264 local terms energy: -643.843616 where: bonds (distance) C4'-P energy: -140.910 bonds (distance) P-C4' energy: -115.910 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -86.950 tors. eta vs tors. theta energy: -174.306 Dist. restrs. and SS energy: 86.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -1710.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.619922 (E_RNA) where: Base-Base interactions energy: -1208.430 where: short stacking energy: -526.474 Base-Backbone interact. energy: 0.106 local terms energy: -582.295933 where: bonds (distance) C4'-P energy: -118.458 bonds (distance) P-C4' energy: -117.717 flat angles C4'-P-C4' energy: -123.503 flat angles P-C4'-P energy: -88.520 tors. eta vs tors. theta energy: -134.098 Dist. restrs. and SS energy: 80.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -1587.364017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.364017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.294093 (E_RNA) where: Base-Base interactions energy: -1112.827 where: short stacking energy: -499.269 Base-Backbone interact. energy: -1.453 local terms energy: -568.014222 where: bonds (distance) C4'-P energy: -127.148 bonds (distance) P-C4' energy: -113.570 flat angles C4'-P-C4' energy: -126.796 flat angles P-C4'-P energy: -74.781 tors. eta vs tors. theta energy: -125.719 Dist. restrs. and SS energy: 94.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -1331.354298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.354298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.752674 (E_RNA) where: Base-Base interactions energy: -947.438 where: short stacking energy: -396.859 Base-Backbone interact. energy: -0.293 local terms energy: -507.022405 where: bonds (distance) C4'-P energy: -96.557 bonds (distance) P-C4' energy: -128.810 flat angles C4'-P-C4' energy: -107.585 flat angles P-C4'-P energy: -81.756 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 123.398 (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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -1146.390358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.390358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.067853 (E_RNA) where: Base-Base interactions energy: -784.398 where: short stacking energy: -359.011 Base-Backbone interact. energy: 0.495 local terms energy: -465.164242 where: bonds (distance) C4'-P energy: -103.032 bonds (distance) P-C4' energy: -90.950 flat angles C4'-P-C4' energy: -113.799 flat angles P-C4'-P energy: -76.057 tors. eta vs tors. theta energy: -81.327 Dist. restrs. and SS energy: 102.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -2237.292517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.292517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.179479 (E_RNA) where: Base-Base interactions energy: -1535.079 where: short stacking energy: -698.516 Base-Backbone interact. energy: -1.386 local terms energy: -784.715015 where: bonds (distance) C4'-P energy: -143.858 bonds (distance) P-C4' energy: -153.217 flat angles C4'-P-C4' energy: -161.414 flat angles P-C4'-P energy: -116.072 tors. eta vs tors. theta energy: -210.154 Dist. restrs. and SS energy: 83.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -2163.047031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.047031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.204242 (E_RNA) where: Base-Base interactions energy: -1500.718 where: short stacking energy: -702.215 Base-Backbone interact. energy: -3.292 local terms energy: -740.193688 where: bonds (distance) C4'-P energy: -137.900 bonds (distance) P-C4' energy: -137.732 flat angles C4'-P-C4' energy: -161.774 flat angles P-C4'-P energy: -99.887 tors. eta vs tors. theta energy: -202.901 Dist. restrs. and SS energy: 81.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -2018.129087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.129087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.267829 (E_RNA) where: Base-Base interactions energy: -1397.826 where: short stacking energy: -624.337 Base-Backbone interact. energy: -2.102 local terms energy: -692.340284 where: bonds (distance) C4'-P energy: -121.245 bonds (distance) P-C4' energy: -147.584 flat angles C4'-P-C4' energy: -137.674 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -185.143 Dist. restrs. and SS energy: 74.139 (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: 6 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -1867.017572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.017572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.752486 (E_RNA) where: Base-Base interactions energy: -1293.285 where: short stacking energy: -566.370 Base-Backbone interact. energy: -2.630 local terms energy: -663.837813 where: bonds (distance) C4'-P energy: -128.458 bonds (distance) P-C4' energy: -132.304 flat angles C4'-P-C4' energy: -134.610 flat angles P-C4'-P energy: -92.283 tors. eta vs tors. theta energy: -176.183 Dist. restrs. and SS energy: 92.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -1736.408862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.408862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.998720 (E_RNA) where: Base-Base interactions energy: -1220.680 where: short stacking energy: -535.966 Base-Backbone interact. energy: -2.487 local terms energy: -591.832214 where: bonds (distance) C4'-P energy: -105.527 bonds (distance) P-C4' energy: -111.707 flat angles C4'-P-C4' energy: -135.589 flat angles P-C4'-P energy: -85.848 tors. eta vs tors. theta energy: -153.161 Dist. restrs. and SS energy: 78.590 (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: 8 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -1621.678286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.678286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.859329 (E_RNA) where: Base-Base interactions energy: -1139.667 where: short stacking energy: -519.541 Base-Backbone interact. energy: -0.473 local terms energy: -567.719642 where: bonds (distance) C4'-P energy: -113.689 bonds (distance) P-C4' energy: -125.085 flat angles C4'-P-C4' energy: -123.213 flat angles P-C4'-P energy: -75.784 tors. eta vs tors. theta energy: -129.948 Dist. restrs. and SS energy: 86.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -1341.463842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.463842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.253027 (E_RNA) where: Base-Base interactions energy: -960.731 where: short stacking energy: -400.143 Base-Backbone interact. energy: 6.231 local terms energy: -496.753499 where: bonds (distance) C4'-P energy: -104.286 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -120.128 flat angles P-C4'-P energy: -82.193 tors. eta vs tors. theta energy: -82.370 Dist. restrs. and SS energy: 109.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -1129.905435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.905435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.005730 (E_RNA) where: Base-Base interactions energy: -784.757 where: short stacking energy: -344.241 Base-Backbone interact. energy: -0.229 local terms energy: -451.020033 where: bonds (distance) C4'-P energy: -116.052 bonds (distance) P-C4' energy: -110.213 flat angles C4'-P-C4' energy: -102.199 flat angles P-C4'-P energy: -54.192 tors. eta vs tors. theta energy: -68.364 Dist. restrs. and SS energy: 106.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -2231.973699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.973699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.659691 (E_RNA) where: Base-Base interactions energy: -1558.828 where: short stacking energy: -712.575 Base-Backbone interact. energy: -3.035 local terms energy: -750.795954 where: bonds (distance) C4'-P energy: -134.956 bonds (distance) P-C4' energy: -149.048 flat angles C4'-P-C4' energy: -160.587 flat angles P-C4'-P energy: -98.170 tors. eta vs tors. theta energy: -208.035 Dist. restrs. and SS energy: 80.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -2153.051771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.051771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.769346 (E_RNA) where: Base-Base interactions energy: -1493.097 where: short stacking energy: -681.664 Base-Backbone interact. energy: 0.122 local terms energy: -740.793924 where: bonds (distance) C4'-P energy: -131.991 bonds (distance) P-C4' energy: -129.622 flat angles C4'-P-C4' energy: -158.619 flat angles P-C4'-P energy: -109.558 tors. eta vs tors. theta energy: -211.004 Dist. restrs. and SS energy: 80.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -2056.707148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.707148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.450498 (E_RNA) where: Base-Base interactions energy: -1436.050 where: short stacking energy: -677.009 Base-Backbone interact. energy: -2.468 local terms energy: -696.932359 where: bonds (distance) C4'-P energy: -120.199 bonds (distance) P-C4' energy: -136.450 flat angles C4'-P-C4' energy: -159.175 flat angles P-C4'-P energy: -83.598 tors. eta vs tors. theta energy: -197.509 Dist. restrs. and SS energy: 78.743 (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: 6 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -1850.895315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.895315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.977979 (E_RNA) where: Base-Base interactions energy: -1308.441 where: short stacking energy: -607.122 Base-Backbone interact. energy: -2.657 local terms energy: -627.879690 where: bonds (distance) C4'-P energy: -138.237 bonds (distance) P-C4' energy: -127.798 flat angles C4'-P-C4' energy: -138.308 flat angles P-C4'-P energy: -63.969 tors. eta vs tors. theta energy: -159.568 Dist. restrs. and SS energy: 88.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -1695.006611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.006611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.150466 (E_RNA) where: Base-Base interactions energy: -1175.879 where: short stacking energy: -524.488 Base-Backbone interact. energy: 0.753 local terms energy: -615.024033 where: bonds (distance) C4'-P energy: -117.235 bonds (distance) P-C4' energy: -123.301 flat angles C4'-P-C4' energy: -144.745 flat angles P-C4'-P energy: -82.061 tors. eta vs tors. theta energy: -147.682 Dist. restrs. and SS energy: 95.144 (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: 500 Temperature: 1.221429 Total energy: -1611.296047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.296047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.846654 (E_RNA) where: Base-Base interactions energy: -1142.640 where: short stacking energy: -505.048 Base-Backbone interact. energy: 0.175 local terms energy: -558.381270 where: bonds (distance) C4'-P energy: -98.972 bonds (distance) P-C4' energy: -127.871 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -72.565 tors. eta vs tors. theta energy: -145.022 Dist. restrs. and SS energy: 89.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -1310.249145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.249145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.763164 (E_RNA) where: Base-Base interactions energy: -948.685 where: short stacking energy: -409.973 Base-Backbone interact. energy: 4.458 local terms energy: -480.536757 where: bonds (distance) C4'-P energy: -105.527 bonds (distance) P-C4' energy: -102.916 flat angles C4'-P-C4' energy: -106.078 flat angles P-C4'-P energy: -77.103 tors. eta vs tors. theta energy: -88.913 Dist. restrs. and SS energy: 114.514 (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: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -1186.975070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.975070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.097643 (E_RNA) where: Base-Base interactions energy: -836.933 where: short stacking energy: -406.325 Base-Backbone interact. energy: 5.976 local terms energy: -449.140022 where: bonds (distance) C4'-P energy: -80.071 bonds (distance) P-C4' energy: -103.758 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -50.443 tors. eta vs tors. theta energy: -98.227 Dist. restrs. and SS energy: 93.123 (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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -2240.137011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.137011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.994847 (E_RNA) where: Base-Base interactions energy: -1569.159 where: short stacking energy: -721.981 Base-Backbone interact. energy: -2.184 local terms energy: -746.652087 where: bonds (distance) C4'-P energy: -137.078 bonds (distance) P-C4' energy: -137.657 flat angles C4'-P-C4' energy: -160.916 flat angles P-C4'-P energy: -98.747 tors. eta vs tors. theta energy: -212.254 Dist. restrs. and SS energy: 77.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -2113.668090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.668090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.308830 (E_RNA) where: Base-Base interactions energy: -1457.839 where: short stacking energy: -665.125 Base-Backbone interact. energy: -0.397 local terms energy: -731.072561 where: bonds (distance) C4'-P energy: -132.518 bonds (distance) P-C4' energy: -142.222 flat angles C4'-P-C4' energy: -148.554 flat angles P-C4'-P energy: -97.714 tors. eta vs tors. theta energy: -210.065 Dist. restrs. and SS energy: 75.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -2089.532049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.532049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.971717 (E_RNA) where: Base-Base interactions energy: -1450.797 where: short stacking energy: -672.100 Base-Backbone interact. energy: -1.879 local terms energy: -713.296457 where: bonds (distance) C4'-P energy: -131.463 bonds (distance) P-C4' energy: -142.565 flat angles C4'-P-C4' energy: -153.169 flat angles P-C4'-P energy: -93.902 tors. eta vs tors. theta energy: -192.197 Dist. restrs. and SS energy: 76.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -1820.264778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.264778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.832954 (E_RNA) where: Base-Base interactions energy: -1268.884 where: short stacking energy: -567.946 Base-Backbone interact. energy: -2.708 local terms energy: -641.240956 where: bonds (distance) C4'-P energy: -126.998 bonds (distance) P-C4' energy: -126.110 flat angles C4'-P-C4' energy: -131.095 flat angles P-C4'-P energy: -95.408 tors. eta vs tors. theta energy: -161.631 Dist. restrs. and SS energy: 92.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -1682.868935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.868935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.642679 (E_RNA) where: Base-Base interactions energy: -1188.814 where: short stacking energy: -554.257 Base-Backbone interact. energy: -1.469 local terms energy: -601.359968 where: bonds (distance) C4'-P energy: -96.839 bonds (distance) P-C4' energy: -132.621 flat angles C4'-P-C4' energy: -136.315 flat angles P-C4'-P energy: -80.471 tors. eta vs tors. theta energy: -155.115 Dist. restrs. and SS energy: 108.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -1622.705896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.705896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.086332 (E_RNA) where: Base-Base interactions energy: -1145.617 where: short stacking energy: -516.422 Base-Backbone interact. energy: 1.289 local terms energy: -568.758295 where: bonds (distance) C4'-P energy: -109.845 bonds (distance) P-C4' energy: -123.280 flat angles C4'-P-C4' energy: -122.465 flat angles P-C4'-P energy: -78.698 tors. eta vs tors. theta energy: -134.470 Dist. restrs. and SS energy: 90.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -1355.769135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.769135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.561327 (E_RNA) where: Base-Base interactions energy: -960.184 where: short stacking energy: -420.212 Base-Backbone interact. energy: 1.964 local terms energy: -495.341452 where: bonds (distance) C4'-P energy: -114.884 bonds (distance) P-C4' energy: -99.866 flat angles C4'-P-C4' energy: -112.531 flat angles P-C4'-P energy: -62.184 tors. eta vs tors. theta energy: -105.877 Dist. restrs. and SS energy: 97.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -1162.127870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.127870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.096832 (E_RNA) where: Base-Base interactions energy: -823.289 where: short stacking energy: -383.099 Base-Backbone interact. energy: 0.944 local terms energy: -446.752166 where: bonds (distance) C4'-P energy: -109.449 bonds (distance) P-C4' energy: -93.743 flat angles C4'-P-C4' energy: -98.797 flat angles P-C4'-P energy: -43.030 tors. eta vs tors. theta energy: -101.733 Dist. restrs. and SS energy: 106.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12085468 moves confirmed later: 12922988 all moves confirmed: 25008456 percent of confirmed moves: 31.260570 current total energy: -2160.196982 recalc. total energy: -2160.196982 replica 7 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 12936190 moves confirmed later: 13910587 all moves confirmed: 26846777 percent of confirmed moves: 33.558471 current total energy: -2048.536531 recalc. total energy: -2048.536531 replica 5 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 14754436 moves confirmed later: 16161659 all moves confirmed: 30916095 percent of confirmed moves: 38.645119 current total energy: -1999.264566 recalc. total energy: -1999.264566 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 13249955 moves confirmed later: 14385513 all moves confirmed: 27635468 percent of confirmed moves: 34.544335 current total energy: -1734.261994 recalc. total energy: -1734.261994 replica 8 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 16122958 moves confirmed later: 17782392 all moves confirmed: 33905350 percent of confirmed moves: 42.381687 current total energy: -1634.876740 recalc. total energy: -1634.876740 replica 2 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 16150479 moves confirmed later: 17795385 all moves confirmed: 33945864 percent of confirmed moves: 42.432330 current total energy: -1507.733772 recalc. total energy: -1507.733772 replica 3 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 18327816 moves confirmed later: 20253692 all moves confirmed: 38581508 percent of confirmed moves: 48.226885 current total energy: -1218.937541 recalc. total energy: -1218.937541 replica 4 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 15331999 moves confirmed later: 16734140 all moves confirmed: 32066139 percent of confirmed moves: 40.082674 current total energy: -1017.669611 recalc. total energy: -1017.669611 out arg RESULTS//1/Viral_RNA_Psedoknot-859977c2_01 Time of doing 800000 iterations: 26513.170 seconds